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Målet for FUSE er å utvikle kunnskap og metoder for energieffektive og trygge skipsoperasjoner ved å kombinere KI og skips hydrodynamikk som muliggjør raske utslippsreduksjoner fra den globale flåten gjennom neste generasjons ruteoptimalisering.


Hovedideen er å utvikle metoder for mer nøyaktige numeriske modeller for skipsytelse, inkludert både energi- og bevegelsesegenskaper, ved å bruke kunstig intelligens i kombinasjon med klassisk hydrodynamikk. Tradisjonelle hydrodynamiske modeller er basert på grunnprinsipper og reflekterer fysiske lover. Kunstig intelligens kan trenes på operasjonelle data til å finne nye sammenhenger i dataene utover det man vet fra fysikkens lover. Begge tilnærmingene har sine fordeler og ulemper, og vi tar sikte på å kombinere det beste fra begge tilnærmingene og utvikle hybridmodeller. 
Potensielle effekter av de nye skipsmodellene vil evalueres gjennom bruk i ruteplanlegging.

Som utgangspunkt vil vi samle brukerkrav fra industripartnerne med fokus på to utvalgte brukstilfeller; deep sea og fergedrift. Forskningsaktivitetene vil dekke dataanalyse, KI og skipshydrodynamikk og reiseoptimalisering og beslutningsstøtte. Relevante forskningstemaer innebærer å sammenligne de ulike tilnærmingene for å estimere skipsytelse, vurdere nøyaktighet og gyldig bruk av modellene og evaluering av modellenes sensitivitet og anvendelighet. Til slutt vil den potensielle effekten av å bruke hybridmodeller i reiseoptimalisering bli undersøkt og demonstrert. En ph.d.-kandidat vil bli utdannet fra NTNU med fokus på å fusjonere KI med skipshydrodynamikk. 

Prosjektpartnerne er SINTEF Ocean, SINTEF Ålesund, NTNU, Torghatten, Vard Electro, NAVTOR og G2 Ocean.

The FUSE vision is to rapidly reduce emissions from the global fleet by unlocking the full potential of operational data through fusing AI and ship hydrodynamics for next generation voyage optimization. The main idea is to develop theoretical approaches and methodology utilizing the potential of using AI in combination with classical hydrodynamics to develop more accurate numerical models for ship performance, including both energy and motion characteristics. Traditional hydrodynamic models are based on first-principle, reflecting physical laws. AI-based models which uses operational data are used to establish a statistical relationship between inputs and outputs. Both approaches have their pros and cons, and we aim to fuse the best of both approaches and develop hybrid models as input to voyage planning and onboard decision support systems.  As a starting point, we will gather user requirements from the industrial partners focusing on two selected use cases; deepsea and ferry operations. The industry partners will be involved during the whole project period ensuring that the competence and results can be exploited into their product and services. The industry partners will contribute with operational data from their ships as research data. 

The research activities will cover data analytics, AI and ship hydrodynamics and voyage optimization and decision support. Research partners are SINTEF Ocean, SINTEF Ålesund, and NTNU. A PhD candidate will be educated from the NTNU with supervisors from Marine Technology and Engineering Cybernetics with focus on fusing AI with ship hydrodynamics. Relevant research topics involve comparing the different approaches for estimating ship performance, considering accuracies and valid usage of the models and evaluation of sensitivity and applicability of the models. Finally, the potential impact of using hybrid models in voyage optimization will be investigated and demonstrated.

Fusing AI and Ship Hydrodynamics for Next-Gen Voyage Optimization

Ettersom flere mennesker lever lenger, trenger vi flere helsetjenester, spesielt for akutte helseproblemer. Dette legger mye press på helsesystemet vårt, som inkluderer hjemmeomsorg, sykehjem, lokale klinikker og sykehus. For å sikre at vi kan ta vare på alle i fremtiden, må vi finne måter å hjelpe eldre mennesker med å holde seg sunne og unngå å trenge mye omsorg.
PAI-prosjektet jobber med dette problemet. Prosjektet bruker kunstig intelligens (KI) for å forutsi hvilken type omsorg eldre mennesker kan trenge ved å se på helsedata. Ved å oppdage helseproblemer tidlig, kan vi ta skritt for å forhindre at de blir verre. Dette kan bety at vi forhindrer fall i sykehjem eller endrer en persons medisinering på deres lokale klinikk. Dette bidrar til å unngå sykehusopphold, som kan være dyre og stressende.
Imidlertid er det vanskelig å forutsi helsebehov fordi dataene vi har kan variere mye. Det kan være forskjellig avhengig av hvor personen bor, og hvilke helseproblemer de har. For å håndtere dette, jobber PAI-prosjektet med mennesker som mottar omsorg og helsearbeidere for å utvikle KI-verktøy. Prosjektet tester disse verktøyene i virkelige situasjoner i Spania, Sverige og Norge.
Prosjektet bruker en blanding av metoder for å samle inn og analysere data. Dette inkluderer både tall (kvantitative data) og folks erfaringer og meninger (kvalitative data). Målet er å hjelpe eldre mennesker ved å gi dem riktig omsorg til rett tid, forhindre at skader og sykdommer blir verre. Det hjelper også helsearbeidere ved å sørge for at ressursene brukes effektivt og skaper et godt arbeidsmiljø. Løsningene de finner kan brukes på mange forskjellige steder.

As the population ages, the demand for healthcare services increases, including acute care. This puts a strain on healthcare resources, making efficient care management crucial at all levels - home, nursing homes, primary care, and hospitals.
The PAI project aims to address this challenge by using artificial intelligence (AI) to predict the care needs of older individuals. By analyzing patient monitoring data, the project can detect early signs of health or functional decline. This allows for preventive measures to be taken, reducing the need for costly acute care and aftercare. For example, hospitalizations can be prevented by avoiding falls in nursing homes or adjusting medication in primary care.
However, predicting the care needs of older patients is not straightforward. It involves dealing with varying data availability, quality, and potential interventions across different care levels and diagnoses. To tackle this, the PAI project uses a design science approach and a multiple case study design. It develops analytics in collaboration with care recipients and healthcare practitioners and implements them in real-life settings in Spain, Sweden, and Norway.
The project uses a mixed-methods strategy for data collection and analysis, combining quantitative and qualitative elements. This includes the thematic interpretative analysis of meeting notes, interviews, and observations, as well as the statistical longitudinal trend analysis of Key Performance Indicators in the respective healthcare systems.
The benefits of the PAI project are twofold. Older individuals receive adequate early care, preventing injuries and the worsening of diseases. Healthcare staff can use their resources more effectively, creating a sustainable and satisfying work environment. The outcomes of the project are scalable and can be applied in various contexts, making it a valuable contribution to the future of European healthcare.

Predicting Care Needs of Older Adults in the Healthcare System through AI-enabled Analysis of Patient-Monitoring Data

Novel vaccine platform for animal health

Achieving effective reduction in greenhouse emissions necessitates both preventing resource depletion and offering sustainable solutions to meet the increasing demand for energy. The technology developed in the NEXPECH2 project effectively addresses the above-mentioned challenges by using solar energy to convert water to green hydrogen (H2) under standard atmospheric temperature and pressure. Green hydrogen is a clean, sustainable chemical fuel that can be stored on a large scale for a long time and used to replace fossil fuels as a means of energy storage, transportation fuel, and feedstock. The NEXPECH2 ultimate goal is to deliver green H2 on a prototype lab-scale via development of a innovative photoelectrochemical (PEC) system for maximized solar light harvesting and efficient solar conversion to H2. The project will develop a low-cost compact device with an objective of reaching 10% solar-to-fuel efficiency and <10% degradation over 200 h operation.

Next generation photoelectrochemical cell for hydrogen generation (NEXPECH2)

Limb wounds in horses are common, however healing is exceedingly slow and fraught with complications. Contrary to body wounds, limb wounds demonstrate only a small amount of wound contraction. The specialist procedure of applying split-thickness skin grafts to limb wounds stimulates wound contraction by unknown mechanisms. The objective of this project is to identify those mechanisms to develop a treatment strategy for equine limb wounds for use in general  practice. Limb wounds are severely impacting animal welfare due to an extended healing/treatment duration, and the risk of euthanasia due to a poor functional outcome. By stimulating wound contraction, healing time will be reduced, and the functional outcome improved, directly benefitting the welfare of wounded horse and reducing treatment cost for the owner. Aim: To identify dermal components stimulating wound contraction, and to develop this knowledge into future state-of-the-art treatment of equine limb wounds for use in general practice. Hypotheses: i) Application of dermal fractions to collagen gels seeded with equine fibroblasts will increase gel contraction in vitro; ii) Application of dermal fractions to experimental limb wounds in vivo, will increase wound contraction resulting in a faster healing time versus wounds treated by conventional methods. Methods: i) The contractile effect of different dermal components will be assessed in a collagen gel/ fibroblast model; ii) Identified dermal components will be tested in a standardized experimental limb wound model in vivo (n=5). Ultimately, results from this project are expected to improve wound treatment in horses, directly impacting animal welfare by reducing healing time and improving the functional outcome of wounded horses. This will also directly benefit horse owners and caretakers and making veterinarians able to offer better treatment solutions.

HESTEFORSK - Raskere og bedre sårheling hos hest med autologe hudkomponenter

Studie skal basere seg på «caser» relatert til FME Bio4fuels, hvor målet var å bidra til å minke klimagasser utslipp fra transport sektoren gjennom grundige og omfattende forskingsarbeid. Hoved forskingsområder i Bio4fuels har vært produksjon av bioalkoholer ut ifra biomasse, produksjon av biogass for bruk i lang-tung transporten, produksjon av bioolje gjennom termokjemiske prosesser, og prosesser hvor biomasse brytes i høy temperatur for produksjon av syntesegass og derfra til Biofuels for bruk transport sektoren.

I dette prosjektet skal gjennom valgte caser prøve å svare på spørsmålet: Lønner det seg med energi forskning? Hva er de mulige sosiale, økonomiske, og miljømessige effekter av forskning i Bio4fuels.
Vi skal for eksempel se gjennom effekter av vår forskning i miljø, også i hvilken grad de teknologier vi forsker på kan iverksettes i industriell skale og hvilken påvirkning kan ha på miljøet. Hvilken type effekter kan ha i energisystemer, spørsmål som hvilken andel av en voksende energi behovet kunne vil dekket. I løpet av dette prosjektet andre parallelle effekter som redusert utslipp, materiell bruk, og eller miljøinngrep. Teknisk og kunnskap overføring kan også være et naturlig tema å se nærmere på. Generelt sett en bevisgjøring av den reell praktisk betydning av forskning innen energifagfeltet.

Energidepartementet har i 2018 produsert en rapport om effekten av energiforskning gjennom konsulentselskapene Impello Management og Menon Economics. Rapporten fokuserte på forskningsfunnene fra forskjellige programmer som RENERGI/ENERGIX, (CLIMIT), men hovedsakelig forskningssentre for miljøvennlig energi (FME). 

Målet med arbeidet var å se på forskingseffekter i form av energieffektivisering, reduserte klimagassutslipp,
stabilitet og sikkerhet i energiforsyningen, eksportrettet næringsvirksomhet og bedre forvaltning av naturressursene. Det kan derfor fastslås at samfunnseffektene er mange ganger høyere enn investeringene.

En ny periode av FME forsking-programmer vil ta slutt i 2024 dermed Energidepartementet vil gjennom dette prosjektet oppsummere de viktigste funnene gjennom utarbeidelse av Studie-Caser som i 2018-rapporten.

Bio4Fuels vil dermed bidra i fordypning/utvidelse av tidligere caser, men også i ny studie caser som har vært forsket på i periode 2018-2024, innen de forskjellige tematiske-områder.

Utarbeidelse av Case-Studier fra Forskningssenter for Bærekraftig Biobasert Drivstoff og Energi (Bio4Fuels).

The RealSim project proposal aims to connect machine simulation to reality in the framework of heavy machinery, which is an interdisciplinary application. The results of this project are expected to optimize machine performance, accurately and reliably predict machine failure, and reduce overall development and operation costs, thus, serving the Europe’s priority of green transformation and the United Nation’s sustainable development goal 9. The RealSim project will close the gaps of: (1) Onboard estimations of force and pressure components of heavy machinery; (2) Estimating deformability, cylinder friction, leakage, and valve dynamics of heavy machinery using independent nonlinear Kalman filters; (3) Employing dependent nonlinear Kalman filters in state estimators of heavy machinery; (4) Tuning algorithms for the covariance matrix of plant noise in the state estimation of heavy machinery.   I will consolidate and leverage my research career and position as a leading researcher in the field through integration in Assoc. Prof. Mohammad Poursina’s group at the Department of Engineering Sciences of the University of Agder (UiA), Norway. Here, I will acquire hands-on experience of working with actual mechatronic systems and develop efficient control algorithms. I will improve my knowledge of fluid power designing, control theory, instrumentation, and develop efficient coding skills. I will also develop entrepreneurial skills. The skills, knowledge, and international network that I will develop during this fellowship will put me in an excellent position to achieve my long-term goal of becoming a professor with my own independent research group at an esteemed university in EU. This fellowship will help me to prepare a strong ERC Starting Grant application in the future. It will also cater my additional goal of setting-up a research-related start-up in the future.

Reality-Connected Machine Simulation of Heavy Machinery

Algebraic Theory of Information Quantities

Information theory is a discipline at the intersection of statistics, engineering and computer science. As the study of information quantities, such as compression or communication capacities, information content or measures of statistical dependency, it is one of the theoretical underpinnings of data science.  Computational problems in information theory are highly non-linear. The goal of this project is to transfer state-of-the-art methods of computational non-linear algebra to information theory, to study the inherent algebraic complexity of information-theoretical problems and to provide tools for solving them in practice. The algebraic point of view has proven to be fruitful in seemingly unrelated areas, as witnessed by a surge of recent work in algebraic statistics, in particular on likelihood geometry. However, maximizing the likelihood function is the same as minimizing relative entropy — a specific information quantity. Hence, this project also aims at generalizing the techniques developed in likelihood geometry.  One focus is on the practical computation of information quantities using numerical and differential algebraic geometry. Such quantities are defined via non-linear optimization problems and we aim to pinpoint the algebraic complexity of these problems in instances of general interest, such as common information measures. The final objective is finding fundamental laws and limits of data science imposed by non-linear inequalities constraining the entropic region. These inequalities provide, by duality, universal bounds for many of the optimization problems studied in information theory.

En epigenetisk endring endrer også et gens DNA - men ikke på sekvensnivå. I stedet legges til eller fjernes spesielle 'markører' for å endre hvordan et eller flere protein fungerer i kroppen. Disse 'markørene' kan også bidra til sykdom, og hvordan disse opptrer er et hett forskningstema. Noen årsaker kan være kosthold, stressfaktorer eller miljøgifter. Det som er viktig med epigenetikk er at det tilbyr en annen tilnærming til behandling av sykdom. Mens en genetisk mutasjon er vanskelig å fikse, kan det være en enklere løsning å finne måter å fjerne et dårlig epigenetisk merke, eller legge til et godt. Riktig forståelse av epigenetisk regulering er derfor nøkkelen til å forstå biologiske prosesser og sykdommer, som kreft, nevrologiske og metabolske lidelser. Dessverre er nåværende verktøy som brukes for epigenetisk analyse kostbare, tungvinte, tidkrevende, lider av dårlig signal/støyforhold og begrensninger fra å bli brukt på få celler (enkeltcelle) profilering. NTNU Bio-nanomaskiner har som mål å overvinne disse begrensningene gjennom en patentsøkt tilnærming. Prosjektet fokuserer på å validere bio-nanomaskinene. En tilnærming innebærer å utføre profilering på ulike biologiske prøver med veldig få celler og sammenligne resultatene med data fra eksisterende metoder. Verdiforslaget og brukeradopsjonen av disse bio-nanomaskinene vil også bli sammenlignet med eksisterende verktøy. Skjæringspunktet mellom nanoteknologi og epigenetikk har et enormt potensial, og NTNUs bio-nanomaskiner kan bidra til dette spennende feltet.

The NTNU Bio-nanomachines: Next-generation tools for high-resolution Genomics in Diagnostics and Medical Research

Hovedmålet med kreftbehandling er å eliminere kreftceller og dette er tradisjonelt oppnådd ved kirurgi, bruk av giftige medikamenter (cellegift) og stråling. En ny og betydningsfull tilnærming til kreftbehandling kalt immunterapi, har derimot fått mye oppmerksomhet det siste tiåret; Her forsøker leger og forskere å utnytte immunsystemet vårt for å målrettet  ødelegge kreftceller. En nøkkelaktør i denne banebrytende tilnærmingen er en gruppe «drapsmenn» i immunsystemet kjent som cytotoxiske T-lymfocytter (CTL-er). Disse cellene har en bemerkelsesverdig evne til å oppdage kreftceller ved å gjenkjenne unormale molekyler på overflaten av kreftcellene - molekyler som friske celler ikke har. Når CTL-er gjenkjenner kreftcellene ødelegger de dem ved å frigjøre giftige molekyler som initierer kreftcellenes selvdestruksjon. 
 
Selv om betydelige innsats har blitt dedikert til å forstå hvordan CTL-er aktiveres og hvordan de gjenkjenner kreftceller, vet vi mindre om de påfølgende hendelsene inne i kreftcellene som fører til deres død. Fra før vet vi at CTL-er kan initiere to forskjellige typer celledød i kreft: den første, kalt apoptose, er en stille og ordnet prosess der kreftcellene krymper og brytes opp uten å varsle immunsystemet; den andre, kalt pyroptose, er en mer dramatisk prosess som involverer dannelse av åpninger i cellemembranen, noe som fører til at cellene svulmer opp og sprekker. Under denne cellebristen blir innholdet inne i cellene frigitt i omgivelsene, og dette kan fungere som 'faretegn' som kan stimulere en sterkere immunrespons mot kreftcellene. Betydningen av denne cellebristen for å forsterke anti-tumorresponsene vil bli undersøkt i dette prosjektet. 
 
Videre er vi fascinert av muligheten for å avdekke ytterligere, ennå ukjente, former for celledød indusert av CTL-er. Utforsking av disse dødsrelaterte prosessene i kreftcellene kan potensielt øke effektiviteten av immunterapi og bidra betydelig i den pågående kampen mot kreft.

The primary goal of most cancer therapies is to induce cancer cell death. Immunotherapy relies on the cytotoxic activity of lymphocytes such as natural killer cells (NKs) and cytotoxic T lymphocytes (CTLs) to achieve this. While a significant amount of research in immunotherapy focuses on the events within cytotoxic lymphocytes or at the interface between cytotoxic lymphocytes and cancer cells, less is known about the molecular mechanisms that orchestrate cancer cell death, particularly in the case of CTL-mediated death.
CTLs are known to induce two types of cell death in cancer: non-inflammatory apoptosis and proinflammatory pyroptosis. Pyroptotic cancer cells release proinflammatory signals that attract immune cells to the tumor site, thereby enhancing the anti-tumor response. Cell lysis is a common outcome of pyroptotic cell death. It is unclear whether lysis can be decoupled from pyroptosis in cancer cells and whether the proinflammatory properties of pyroptotic cancer cell death depend on lysis. Moreover, it remains unknown whether CTLs can induce other forms of cell death in cancer, apart from apoptosis and pyroptosis.
Studying the mechanisms of CTL-mediated cancer cell death is challenging because CTLs selectively target cells expressing specific antigens. However, given the critical role of CTLs in immunotherapy, it is essential to deepen our understanding of CTL-induced cancer cell death.
This project aims to develop novel methodologies to investigate the death mechanisms that are initiated by CTLs. In addition, we will identify new pathways and mediators involved in CTL-induced cancer cell death. Furthermore, we will assess the contribution of proinflammatory cell death and lysis in promoting anti-tumor responses in vivo. Overall, this research will improve our knowledge of the molecular mechanisms of CTL-mediated cancer cell death and potentially reveal novel targets to enhance the efficacy of cancer immunotherapy.

T-cell-mediated proinflammatory cell death and lysis in cancer

Midlene fra FORNY-3-Kommersialisering av FoUresultater fordelt på år

Midlene fra FORNY-3-Kommersialisering av FoUresultater fordelt på fylker

Midlene fra FORNY-3-Kommersialisering av FoUresultater fordelt på fagområde

Forsker

Forny-satsningen ved Norconserv as omfatter fortsatt skolering av forskere og andre ansatte slik at det skapes et miljø og en forståelse for kommersialisering innen bedriften. Dette skal resultere i konkrete prosjekter.

Fokusområder vil være:
- Jevnlig k ontakt og ideutveksling med Prekubator
- Arrangere et seminar med fokus på matsektoren i samarbeid med Matforsk og Fiskeriforkning
- Medarrangør av Ullandhaugkonferansen
- Innlemme stipendiatene ved Norconserv i kommersialiseringsarbeidet
- Tilrettelegge interne retningslinjer som understøtter kommersialiseringsaktiviteten
- Forsette informasjonsvirksomheten overfor enkeltforskere og grupper
- Aktiv deltakelse i Forny

Infrastrukturtiltak i forbindelse med Fou kommersialisering i Norconserv as 2005

A bi-stable spin crossover complex can exist in two electronic states with different physical properties. Switching back and forth between the two states can be achieved by changing the temperature, pressure or by irradiating the compound with light. At t he core of such a complex sits a transition metal ion, most often Fe2+, bonded to several ligand atoms. When individual complexes and other components, like counterions and solvate molecule, form an ordered crystalline solid, the spin crossover behaviour of a macroscopic sample depends on the collective behaviour of all the components of the crystal. Changing a component of the system will also change the spin crossover behaviour. The change of spin state also produces a colour change that is envisaged to  be of technical use in temperature sensors and optical switches. The abrupt transition with hysteresis confers a memory effect to the crystalline solid that may be used for the development of memory devices. This project aims at synthesising new such sys tems and studying their crystalline products in detail with temperature using X-ray diffraction, Squid (magnetisation), calorimetry, optical spectroscopy and laser irradiation over a temperature range from 2 K to room temperature. It implies investigating  collective behaviour of iron complexes in terms of short- and long-range correlations as well as the role of the other magnetically passive crystal structure components involved in the spin crossover process and developing theoretical models for the cros sover process and associated structural transitions. The latter modelling is primarily based on Landau theory but also includes combination with Ising-like models of theory.

Collective behaviour of bi-stable spin crossover iron complexes in the crystalline state

This project focuses on numerical simulation of dense dust clouds by the Eulerian-Lagrangian method. Applications include a wide range of processes dependent on the behaviour of dense particle clouds or strands, e.g. gas cleaning with cyclones, pneumatic conveying, fluidized and rising beds, and the entrainment of dust deposits by a shock wave. The latter process is important for the formation of explosive dust clouds, and will be the main focus of this project. The Eulerian-Lagrangian simulation method, where individual particles are followed in the flow field, is more computer intensive than the traditional Eulerian-Eulerian method, where the particles are treated as a pseudo-fluid. However, Eulerian-Lagrangian simulations are becoming feasible, and fol lowing the individual particles moving under the influence of the forces acting on them makes it possible to include more effects in the simulations, such as particle-particle and particle-wall interaction and lift forces. The project aims to develop an e fficient Eulerian-Lagrangian simulation code accounting fully for particle-particle, particle-wall and fluid-particle interaction. The code will be used to simulate the lifting of dusts due to a passing pressure shock wave, and the predictions will be val idated by comparison with experiment. The research carries both scientific and commercial promise, since this method will almost certainly become more important in the time to come.

Numerical simulation of dust lifting

Norway have been participating in in IEA Annex 11 (Cooperative Research on Polymer Fuel Cells).  The second phase of this annex was terminated in December 2003, but a new Annex (Annex 16) has been established.  Participation on the annex involves to parti cipate in meeting twice a year.  Department of Materials Technology (IMT), NTNU, has been representing Norway in the previous Annex, and received support from NFR for this for 2003.

IMT would like to participate in Annex 16 from 2004 and for three years,  and is hence applying the Research Council of Norway for financial support to this participation.  Specifically IMT apply fo a yearly support og 75 000 NOK for the two years (2005 and 2006).

Participation in IEA Annex 16

Global change depends critically on the concentrations of gases present in the atmosphere at trace levels. The balance between the production and the loss terms governs the concentration of these gases. The stable isotope abundance can be used to provide insight as to the sources and regional and global transformations of greenhouse gases. In particular, the additional information obtained from the construction of an isotopomers budget reduces the uncertainties in the grand budget. To obtain such isotopom er budgets, the isotopic signature of the trace gas’ sources and its atmospheric sinks must be quantified. The necessary information is not available today. The project aims at quantifying the isotopic signatures of relevant chemical and photolytic reacti ons of important atmospheric trace gases and includes both laboratory and theoretical studies. In addition, comparative photolysis experiments will be carried out at the EUPHORE facility in Valencia, Spain.

Atmospheric chemistry and transport from isotopic analysis

We intend to study a series of phosphines, selenols and germanes and possibly also stannanes as well as molecules of interstellar and prebiotic interest that have been synthesized by Prof. J.-C. Guillemin and co-workers in Rennes, France. These compounds belong to functional groups that have been very little studied and practically nothing is known about their physical properties. The few studies that have been made have already revealed that these compounds have unique properties different from related c ompounds with different functional groups (e.g. phosphines and amines, selenols and alcohols, etc.). Guillemin has also synthesized several compounds of prebiotic interest that we would like to investigate. These compounds may be present in interstellar s pace and are of interest to radio astronomy and space research.

Microwave studies of phosphines, selenols, arsines and germanes, as well as molecules of interstellar and prebiotic interest

This is one of three integrated project applications with focus on the development of novel types of catalysts for activation and functionalization of alkanes, and of methane in paraticular. Project 1 (this project – FRINAT) – homogeneous systems; project  2 (FRINAT) – heterogenized systems; project 3 (KOSK) – catalytic testing. The integrated project facilitates 1.	The co-operation between groups ofor homogeneous and heterogeneous catalysis stimulated by the new possibility to make heterogeneous versions of transition metal complexes. 2.	Organization of an extended group to achieve the necessary multidisciplinarity needed to achieve a major fundamental breakthrough in catalysis. Experts on a broad range of techniques like computational chemistry, reaction kinetics, synthesis and charac terization of homogeneous and heterogeneous catalysts, NMR spectroscopy and X-ray crystallography will focus on a common objective in an organized effort.

New Catalysts for Activation and Functionalization of Alkanes

N-confused porphyrins are a class of porphyrin isomers which have been known for almost a decade, being first isolated as by-products of one-pot porphyrin syntheses. They are known for the remarkable ease with which they form organometallic complexes. We plan to investigate a number of synthetic and electronic-structural aspects N-confused porphyrins, as listed below: 1. Only a handful of different N-confused porphyrin ligands have been isolated, most of them closely related to N-confused meso-tetraphenylporphyrin. Why? Is this because other systems have not been investigated or because such investigations have failed?  Our hope is to synthesize a variety of different meso-substituted N-confused porphyrins with “tuneable” electronic properties. 2. Second, relatively few high-valent transition metal N-confused porphyrin complexes are known, e.g. Mn(IV), Fe(IV), Ru(IV) and other high-valent middle transition metal complexes are unknown. We hope to develop this broad area. 3. The electronic structures of transition metal N-confused porphyrins remain essentially unexplored by theoretical methods. We hope to carry out a comprehensive study of the relevant issues.

Synthetic and theoretical studies of N-confused porphyrins: A search for new ligands and coordination chemistry

Heterogeneous nucleation of hydrate

10th European Turbulence Conference

In the last few years, new boundary conditions for the solution of the standard model beyond the double layer have been developed in the group in Leiden, where the project manager used to work. In this project we will first develop our own numerical code, to replace the commercially available codes, and then make a detailed comparison between the numerical solution and the solution obtained using the new boundary conditions. This will provide in sight in the structure of the solution and resolve why in certain limits the results do not match. Analytic expressions for the electrophoretic mobility and the Kerr coefficient will then be derived. Experiments will be done by the collaborating group in Leiden to measure these quantities in Latex suspensions. The method will further be extended to study details of the potential distribution in polymer and solid oxide fuel cells.

The response of double layers on applied electric fields

Studies of liquids, particularly during compression or supercooling, have indicated the existence of phase transitions in the liquid state, and the first experimental evidence for liquid-liquid phase transition has recently been reported for molten phosph orus. A first order transition between two liquids of different densities is also consistent with experimental findings and molecular dynamic simulations for a variety of substances, including water, silica and carbon. Moreover, the coexistence of two pha ses, that are chemically identical but have different density and local structure, were observed in quenched Y2O3-Al2O3 melts. All these reports have encouraged the search for polymorphic phase transitions in li quids and glasses. The project will allow us to follow up our previous efforts (see e.g. Nature 2001, 414, 622) and to elucidate details in the complex chemistry and physics of liquid GeSe2. In addition the project will give us the opportunity to initiate a study of a new system that we expect show anomalous behaviour in the liquid state. Focus are given to an exploration of the phase space of network-forming liquid and glassy GeSe2, SiS2 and SiSe2. New polyamorphs are sought. In addition focus will be given to the relationship between fragility, fragility transitions and chemical disorder.

Exploring the phase-space of network-forming liquids: liquid-liquid transitions, fragility and chemical disorder

Urban areas in Norway experience high aerosol pollution levels every winter, and big concern is rising due to the health effect of the finest particular matter (<PM2.5). A detailed analysis of the fine aerosol fraction is needed to assess the cause, as we ll as direct future abatement policymaking. The analysis in this project will give a detailed profile and characterization of aerosol samples from Norway. The analytical tools provide a time resolution where one is able to tell differences in sample compo sition every three hours. The analytical methods are applied by the DELTA Group at University of California Davis, USA. Samples are collected over a six-week period with a DRUM Cascade Impactor. Characterization will be done by â-gauge attenuation for total mass, Synchrotron X-Ray Fluorescence (S-XRF) for elemental quantification, and Laser Desorption Time-of-Flight Mass Spectrometry for qualitative characterization of polycyclic aromatic hydrocarbons (PAH) and inorganic molecules. A method of time resolved quantification of 14C b y Accelerated Mass Spectrometry is under development. The information gained will be used to supplement the current aerosol research in Norway, and the techniques proposed in this project will enable the study of specific pollution events in greater detail than before possible.

Time resolved characterization of DRUM impactor fine aerosol samples from Norway by LDI TOF MS, 14C AMS, S-XRF, and Beta-gauge attenuation

We plan to study the optimal geometric structure of a catalyst bed in a reactor, using the human lung as an inspiration. An non-equilibrium study shall first be done to obtain molecular insights on the reaction in a confined space. .

Nature-inspired chemical process design. A start

An interesting sub-group of ceramic materials is ferroelastic and exhibits a hysterysis in mechanical stress-strain behavior. The microscopic origin of the ferroelasticity is reorientation of ferroelastic domains under mechanical stress. Rhombohedral or o rthorhombic perovskite oxides are principally ferroelastic due to the crystal symmetry considerations. Ferroelastic behavior of these perovskites has also been established, but the mechanism for the domain formation/reorientation is not clear. In this pro ject the mechanism for domain reorientation will be elucidated by characterization of the non-elastic properties. Kinetics for the reorientation of domains will be studied by EBSP in-situ SEM studies under compression and tension as well as using in-situ neutron and X-ray diffraction.  Domain reorientation under mechanical load represents a fundamental mechanism for obtaining the desired higher fracture toughness of ceramics, and the project will aim to enhance the fracture toughness of ferroelastic perovskites. The unit cell of ferroel astic materials is anisotropic, hence other properties will be influenced by the reorientation of the ferroelastic domains. Coupling between ferroelasticity and other functional properties will be studied to understand the coupling and to identify possibl e applications. Especially the effect of domain reorientation on optical (including acoustical) and electronic properties will be emphasized.

Ferroelastic oxide materials

Several trace analytical techniques are available for industrial production and environmental pollution control. However, it is a great demand for online and continuos monitoring in the field. Voltammetric methods are among the few useful methods for such  measurements, and for many substances, i.e. heavy metals, this is the only acceptable one.  Formation of hydrogen gas limits the working potential range of an electrode. At negative applied potentials, hydrogen in solution is reduced to hydrogen gas. This results in a large current that, due to the high concentration of hydrogen present, will ma sk all signal currents due to reduction/oxidation of other species.  Mercury is among the available electrode materials with the highest overvoltage towards hydrogen. The overvoltage features of mercury have made it unique as electrode material in voltammetry.  However, due to the toxicity, mercury devices cannot be applied for online and field measurements.  Our research group has worked out alternative non-toxic electrode materials. This has gained great interest for industrial and environmental monitoring and extensive industrial production has started based upon these ideas.  Fundamental research to understand the nature of overvoltage and development of new analytical methods are carried out to extend the possibilities of this new method

Overvoltage in Voltammetry: Fundamental Processes, Connected to Analytical Sensor Development for Online and Remote Trace Analyses

1.	To develop an extensive body of systematics on structure-frequency correlations for metallocorroles, similar to what is available today for porphyrins. 2.	To appoint a postdoctoral associate, highly trained in Raman spectroscopy, and thereby further enhance our comptence in this area. 3.	To purchase a modem FT-IR spectrometer, to complement our Raman studies. 4.	To purchase a diamond anvil cell for high-pressure JR measurements  The work will be carried out in collaboration with Prof. Tom Spiro (Princeton University, USA) and the bioinorganic group in Tromsø.

Resonance Raman and Infrared Marker Bands of Metallocorroles as a Probe of Molecular and Electronic Structure

First-principles (ab-initio) calculations allow studies of properties of solids on the fundamental level. The electronic structure determines most physical properties of a solid. Such calculations became enormously enhanced by Density Functional Theory (D FT). They involve crystal structure data obtained experimentally and do not rely on empirical inputs. One becomes thereby able to predict many physical properties accurately, thereby helping chemistry with reducing costs and increasing reliability of expe rimental works. The access to supercomputers and advanced computational methods, facilitates accurate studies of materials with complex crystal structures. The present aim is to study electronic structure, magnetic, magneto-optical (MO) and optical proper ties of perovskite-like oxides with state-of-the-art DFT methods. The main objectives are: 1. Spin, charge and orbital ordering is important to most CMR materials and is believed to result from mixed valence of magnetic atoms. Electronic band structure studies of mixed-valence materials will help answering fundamental questions related to CMR. 2. Magneto-optical properties connect to spectacular developments in the frontier of information technology where magnetic materials are used as information storage devices and magneresistant sensors. Theoretical investigations of magnetism and MO propert ies such as Farday and Kerr rotation for double perovskite oxides may enable identification of potential materials for information storage applications. 3. Optical properties has a one-to-one correspondence to electronic structure. Moreover, to derive a MO figure-of-merit, reflectivity and absorption spectra are needed. If times allows, the calculations will include optical properties of a series of doubl e perovskites.

Theoretical investigation on fundamentally/technologically important perovskite-like oxides

The standard methods of computational quantum chemistry have been developed for small molecules and become prohibitively expen-sive for large systems. For quantum chemistry to make an impact on fields such as molecular biology and medicine, these methods must be reformulated in such a manner that, for large systems, the cost of their application scales linearly with system size. The purpose of the present project is to develop such methods for the calculation of static and dynamic properties of large syst ems, at the Hartree-Fock and density-functional (Kohn-Sham) level of theory. The projeet involves the following subtasks: (1) the adaptation of the fast multipole method to the calculation of molecular properties; (2) the introduction of sparse-matrix algebra for the one-electron density matrix. the overlap matrix, the Fock and Kohn-Sham matrices, and the orbital-rotation matrix in the atomic-orbital basis; (3) further develop-ment and refinement of the multilevel method for the direct optimization of the density matrix atomic-orbital basis; (4) the application of the developed techniques to large systems, in particular for properties such as shielding constants, spin-spin coupling constants, and for properties such as dynamic polarizabilities and hyperpolarizabilities related to linear and n onlinear optical processes

Linear scaling quantum-chemical methods for large systems

The project will develop a coupled-cluster program for the calculation of molecular magnetizabilities and rotational g tensors. Gauge origin independence and fast basis set convergence will be achieved through the use of London atomic orbitals. Our goal i s to develop a code for calculation of magnetic properties using coupled-cluster singles and doubles wave functions, including also a perturbative treatment of triples corrections, enabling benchmark results for molecular magnetizabilties and rotational g  tensors to be obtained. From microwave Zeeman experiments, highly accurate results in the gas phase can in principle be obtained for second-order magnetic properties such as magnetizability anisotropies and rotational g tensors. These results will provide us with important bench mark results with which to compare our calculations. However, approximations and assumptions of different kinds are often used to extrapolate measured results to other isotopic species of the molecule. We will, using the new code, explore the validity of these approximations, in particular in relation to mo lecular vibrations and isotopic substitution.

Benchmarking modern quantum chemistry methods: Molecular magnetizabilities and rotational g tensors

Forsking på ferromagnetiske materialer, spesielt materialer som er makroskopisk ferromagnetiske, har fått mye oppmerksomhet i det siste. Grunnen til dette er at en forskning på molekylært nivå har ført til økende viten om sammenhenger mellom geometriske o g elektroniske oppbygninger og graden av ferromagnetisk interaksjon. I dette arbeidet vil jeg være med på å først utvikle molekyler med ferromagnetisk interaksjon og deretter forsøke å sette dem sammen til større molekylære enheter med høyt totalspinn.

Magnetic Interaction Phenomena in Transition Metal Complexes

In this project we address association phenomena that take place in systems containing amphiphilic polymers (consist of both hydrophilic and hydrophobic parts) and surfactants. To gain a fundamental insight into mechanisms that control polymer-surfactant interactions and the formation of association complexes, we will investigate various polymer-surfactant systems. In the course of this project we will study rheological, dynamical, structural and thermodynamic properties of these systems by utilizing tech niques such as rheological experiments. time-resolved light scattering. dynamic and intensity light scattering. We also plan to perform simulations and model calculations.

Characterization of rheological, dynamical, structural and thermodynamic features in aqueous systems of amphiphilic polymers

Neuronal plasticity is an essential feature of the nervous system in the transfer of pain responses into a state of pathological processing. Indications of neuroplastic changes in the human central nervous system may be derived from positron emission tomo graphy (PET). Previous studies have shown that the neuronal structures involved in the processing of pain have a region specific reduction of opioid receptor binding during ongoing pain and normalized binding after pain treatment. Furthermore, a recently reported study using a ligand labeled with the PET-radionuclide 11C (t1/2=20.3 min) demonstrated the significance of focusing on the my-opioid receptor (my-OR) for such studies. The planned project aims to provide my-OR selective ligands based on the radionuclide 18F (t1/2=109.7 min). By the longer half-life f this radionuclide as compared to 11C, it can be anticipated more flexible clinical proto cols, increased accuracy of the procedures involved and less stresses to the patients. The proposed strategies for the preparation of 18F-labeled my-selective ligands offer a broad spectrum of potential candidates. It also presents the possibility to vary and adapt the lead structure with respect to optimization of the ligand bin ding properties.

Fluorinated ligands for imaging My-opioid receptors in vivo

It is proposed to investigate the response of a liquid bridge to a shearing collision by means of Molecular Dynamics (MD) simulations. From various fields there is a keen interest in the liquid bridging that occurs as an equilibrium phenomenon between two  closely opposed moist surfaces, and MD is a powerful technique to explore this to its full extend. In the present proposal we aim to study the response of a tensiled and sheared liquid bridge, loaded with external forces. These will then be extended to simulations of real -velocity, full collision events, which is of great interest for the interaction of particles, for instance in powder technology.  The proposed project will run in parallel with a post -doctoral project at the University of Groningen in Holland funded by the STW, and with representatives from Shell, Unilever, Akzo/Organon, DSM and the University of Twente on the advisory board, The o bject of the Groningen project is to study the forces between particles with rough surfaces using MD techniques.

Shearing particle collisions studied by MD

The passive sampling technique DGT (Diffusive Gradients in Thin films) developed by Davison and Zhang at Aquatic Chemistry, Environmental Science Department, Lancaster University, UK, is a major breakthrough in sampling of labile ("bioavailable") metal sp ecies in water. Diffusional uptake of metals during the deployment time makes a quantification of the average concentration of labile metal species possible. The sampler performs well for heavy metals such as Pb, Cd, Cu, Zn, Co and Ni. Laboratory experiments also suggest that AI, Fe, and several other trivalent metals can be determined using DGT. The objective of this projeet is to use gained experience on the  DGT technique adapted to metal toxicity problems in Norwegian aquaculture. The focus will be on the water types normally used (fresh water, brackish water and seawater), metals most frequently causing problems (At, Fe, Mn, Co, Zn) and other metals of env ironmental interest (Pb, Cd, Cr, Ni, Co Hg etc.). Other techniques for speciation analysis (SPE, DET/in situ dialysis, equilibrium modelling) will be employed parallel to the DGT investigations. The results will be compared to biomarkers of metal exposure such as analysis of gill tissue and blood plasma parameters. The work will consist of laboratory tests and field studies in aquaculture plants with documented water quality problems.

DGT - a new assessment tool for toxic metals in Norwegian aquaculture

Prosjektet har til hovedmål å kartlegge de kjemiske egenskapene til de aller tyngste grunnstoffene. Disse grunnstoffene har atomnummer fra 104 og oppover, og er i vesentlig grad kjemisk ukjente. De blir fremstilt i tungioneakseleratorer. Det benyttes en a ktinide som target, og det dannes et eller noen få atomer pr. time. Et omfattende internasjonalt samarbeid, med 14 deltagende institusjoner, skal kartlegge disse grunnstoffenes kjemiske egenskaper. Til dette benyttes bla. gasskromatografi (OLGA), ionebytterkolonner (ARCA) og væske-væske ekstraksjon (SISAK). De kjemiske ekstraksjonsmetoder er utviklet gjennom et lengre tids samarbeid mellom kjernekjemigruppene i Mainz, Gøteborg og Oslo (SISAK kollaborasjonen). De korte halveringstider og lave produksjonshastigheter til de tyngste grunnstoffene krever hurtige isolasjonsmetoder. SISAK har, som en av de raskeste metodene, derfor et stort potensiale. Deteksjonssystemet - væskescintillasjon i en kontinuerlig strømme nde væske - er utviklet spesielt for SISAK. Det går en kontinuerlig produktstrøm fra targetkammeret til SISAKseparasjonssystemet og derfra videre til deteksjonscellene, systemet er derfor et on-line system. Det betyr at aktivitetstransport og dataopptaket skjer kontinuerlig og automatisk, noe som e r et stort fortrinn ved lange kjøringer. Prosjektet utførte de første vellykkede eksperimentene med transaktinider (Rf og Db) høsten 2000 og våren 2001 og er blant de ledende i verden.

Studier av transaktinidenes kjemi med SISAK

The main objective of the project is to determine the role of surfactant molecules in oil/water emulsions. The emulsions in consideration may be stable or unstable with respect to coalescence. The study will include a combination of MC and MD simulations, where the MC part will be used to design the complex water/oil/surfactant systems and to determine equilibrium properties, while MD will be used for simulation of the dynamic molecular behaviour. The model for the oil phase and the surfactants will be the  "United Atoms" or "Anisotropic United Atoms" model, whereas the water phase will be modelled with one of the current water models (TIPS or SPC). The model system will consist of one or two water droplets surrounded by an oil phase; one droplet will be us ed for system design and simulations of equilibrium properties (surfactant distributions, interfacial properties) and two droplets will be used for non-equilibrium simulations of coalescence. The properties to be investigated are the bulk and interfacial  concentration and distribution of the surfactants, the dynamic adsorption and replacement of surfactants at the interface, the compressibility of the interlayers, the surfactants' dynamic resp onse to interlayer thinning and to shear, and the effective f orce between droplets.

Numerical simulation of coalescence in oil/water emulsions

Hydrides are believed to be key materials in the future generation of environmental friendly energy storage systems. Many intermetallic compounds absorb hydrogen by filling interstitial sites in their metal atom network. The resulting hydrogen concentrati ons per unit volume are often higher than that of liquid hydrogen, which makes intermetallics attractive as hydrogen storeage materials. We have for two decades interacted very closely with research activities at the Institute for energy technology, making use of the neutron diffraction facilities at the JEEP-II reactor, and have made joint achievements in synthesis and solving crystal str uctures of novel intermetallic hydrides. Theoretical studies on these hydrides are now pertinent and will improve the basic understanding on structural stability, site occupancy of hydrogen, nature of chemical bonding for hydrogen, physical properties, et c. From combined theoretical and experimental studies we will improve our capability in deriving improved materials for various hydrogen storage applications. On hydrogenation intermetallic compounds often change their physical properties dramatically. As described in the proposal, hydrogenation affects the eletrical, mechanical, magnetic, optical, superconducting properties of intermetallics. The theoretical studies on physical properties of hydrides and the corresponding pure intermetallics will be mo st valuable in efforts towards tailoring of novel materials. From total energy minimization and force minimization, the crystal structure (atomic coordinates) can be optimized and such calculated structural parameters will be compared with experimental re sults obtained by neutron diffraction. The project aims also towards theoretical calculation of cell potentials for metal hydrides in battery applications.

Theoretical investigation of hydrogen in intermetallics

Grossly disordered compounds present considerable challenge to the experimentalist and to the theoretician. Order and disorder in such systems are usually described either from a structural chemist's point of view or from a high-temperature perspective. A structural chemist often describes ordered low-temperature structures in terms of arrangements of different types of polyhedrons. A high-temperature chemist often describes the disordered high-temperature structures in terms of defect equilibria. The pres ent project aims at producing a description of order-disorder in such systems that covers both the low-temperature and the high-temperature behaviour. Order-disorder in grossly non-stoichiometric oxides is described in terms of the redox energetic s and t hrough a description of the structural entities present in the compounds both at low and at high temperatures. The structural entities gives a considerably reduced configurational entropy compared to the ideal case. The present project aims at looking at order-disorder in owides of the type AeTmO3-d where Ae is an alkaline-earth metal and Tm a transition metal. Coulometric titration and calorimetry is used to study the energetics experimentally. Finite tem perature configurationally averaged l attice dynamics and novel Monte-Carlo and hybrid Monte-Carlo simulations are used for theoretical studies. The project introdues several new techniques to Norway.

Order-disorder in grossly non-stoichiometric oxides: a combined experimental and theoretical approach

Over the last decade the fluoroquinolones have become a dominant class of antibacterial agents. How these drugs kill bacteria remains unclear. A large amount of biological data has indicated that the functional target for the drug action is the enzyme DNA gyrase, however, models involving direct DNA binding have recently been proposed. The project will focus on a limited number of fluoroquinolones and try to characterise the binding properties with DNA oligomers by NMR spectroscopic techniques and molecul  ar modelling. The effect of different metal ions on the adduct formation will be investigated. The main objective will be to search for new structure-activity relationships, which eventually will be useful for further drug design.

Antibacterial fluoroquinolone drug binding to DNA mediated by metal ions

There is an increasing demand for new analytical high-speed techniques, which can measure components at low concentrations of environmental samples. Miniaturisation is a key word when it comes to development of such new techniques. The environment is cons tantly receiving new pollutants from human activities, often with functions and in concentrations escaping detection by standard environmental control measures. New screening methods require higher selectivity and higher sensitivity, preferably of sample  sizes smaller than needed today. In this project an on-site measurement method for screening of organic compounds in water samples based upon novel miniaturised liquid chromatographic technologies will be developed and implemented. For identification of  organic compounds in water, method s based upon on-site preconcentration sampling with subsequent transfer of the samples to a laboratory with advanced instrumentation like microLC-MS will be developed.

FORNY-3-Kommersialisering av FoUresultater

Infrastrukturtiltak i forbindelse med Fou kommersialisering i Norconserv as 2005

Tildelt: kr 0,15 mill.

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FORNY-3-Kommersialisering av FoUresultater

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