Browsing NTNU Open by Author "Lervik, Anders"
Now showing items 1-20 of 36
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A computational study of a ionic liquid and its ability to dissolve cellulose
Skanke, Tord (Master thesis, 2022)Oppløsningsmekanismen til en cellulosebunt solvatisert i blandinger av vann, Na+ og OH ble analysert gjennom molekylær dynamikksimulering og sammenlignet med den første i sitt slag simulerte ionisk væske som løsningsmiddel. ... -
Alchemical Non-Equilibrium Free Energy Calculations Of CSF-1R Inhibitors
Tiller, Julie Lovise (Master thesis, 2022)Abstract will be available on 2025-02-01 -
Alginate gels crosslinked with chitosan oligomers - a systematic investigation into alginate block structure and chitosan oligomer interaction
Kopplin, Georg; Lervik, Anders; Draget, Kurt Ingar; Aachmann, Finn Lillelund (Peer reviewed; Journal article, 2021)Three alginates with fundamentally different block structures, poly-M, poly-G, and poly-MG, have been investigated upon ionic crosslinking with chitosan oligosaccharides (CHOS), using circular dichroism (CD), rheology, and ... -
An implicit solvent coarse-grained model for alginate hydrogels crosslinked with chitosan oligomers
Baldauf, Lukas (Master thesis, 2022)En grovkornet tilnærming er tatt i bruk i dette masterprosjektet for å undersøke hydrogeler i mikroskopisk skala ved bruk av molekylær dynamikksimuleringer. Hydrogelene som er studert er sammensatt av alginater tverrbundet ... -
Analyse glycol ether and pesticide metabolites in Norwegian children and their potential determinants
Selma Tofte Granerud (Master thesis, 2022)Ikke-persistente stoffer er mye brukt i forbruksvarer og i miljøet. De finnes i hverdagsprodukter som plastikk, smøremidler, løsningsmidler, og insektsmidler, og eksponering av disse stoffene i lave konsentrasjoner kan ... -
Analyzing Complex Reaction Mechanisms Using Path Sampling
van Erp, Titus Sebastiaan; Moqadam, Mahmoud; Riccardi, Enrico; Lervik, Anders (Journal article; Peer reviewed, 2016)We introduce an approach to analyze collective variables regarding their predictive power for a reaction. The method is based on already available path sampling data produced by for instance transition interface sampling ... -
Atomistic scale thermal transport in metal and polymer
Seljevold, Sandra Sæther (Doctoral theses at NTNU;2024:276, Doctoral thesis, 2024)The never-ending need for faster, more complex devices has started a trend of miniaturization that has dominated the electronic industry since the 60s. This trend has led to the characteristic dimensions of components going ... -
Beregning av entalpi, varmekapasitet og dannelsesentalpi med kvantekjemiske metoder
Skanke, Tord (Bachelor thesis, 2020) -
Computational modeling of the molecular basis for the calcium-dependence of the mannuronan C-5 epimerase AvAlgE6 from Azotobacter vinelandii
Gaardløs, Margrethe; Lervik, Anders; Samsonov, Sergey A. (Peer reviewed; Journal article, 2023)The mannuronan C-5 epimerases catalyze epimerization of β-d-mannuronic acid to α-l-guluronic acid in alginate polymers. The seven extracellular Azotobacter vinelandii epimerases (AvAlgE1–7) are calcium-dependent, and calcium ... -
Computational study of the dissolution of cellulose into single chains: the role of the solvent and agitation
Bering, Eivind; Torstensen, Jonathan Økland; Lervik, Anders; de Wijn, Astrid S. (Journal article; Peer reviewed, 2022)We investigate the dissolution mechanism of cellulose using molecular dynamics simulations in both water and a mixture solvent consisting of water with Na+, OH− and urea. As a first computational study of its kind, we apply ... -
De Første Stegene mot en Perturbasjonsteori for Små Systemer
Zhang, Daniel Tianhou (Master thesis, 2020)Tilstandsligninger (EOS) utviklet gjennom perturbasjonsteori er kjent i litteraturen og kan være et nyttig verktøy for å modellere væskeoppførsel. Selv om populære perturbasjonsteorier av f.eks. Barker-Henderson (BH) ... -
Effect of the Ion, Solvent, and Thermal Interaction Coefficients on Battery Voltage
Gullbrekken, Øystein; Gunnarshaug, Astrid Fagertun; Lervik, Anders; Kjelstrup, Signe; Schnell, Sondre Kvalvåg (Peer reviewed; Journal article, 2024)In order to increase the adoption of batteries for sustainable transport and energy storage, improved charging and discharging capabilities of lithium-ion batteries are necessary. To achieve this, accurate data that describe ... -
Energy dissipation in biomolecular machines
Lervik, Anders (Doktoravhandlinger ved NTNU, 1503-8181; 2012:231, Doctoral thesis, 2012)The operation of a molecular pump, the calcium pump of sarcoplasmic reticulum is studied using mesoscopic non-equilibrium thermodynamics and molecular dynamics. The mesoscopic non-equilibrium thermodynamic description of ... -
Entropy facilitated active transport
Rubi, Miguel; Lervik, Anders; Bedeaux, Dick; Kjelstrup, Signe (Journal article; Peer reviewed, 2017)We show how active transport of ions can be interpreted as an entropy facilitated process. In this interpretation, a particular change in the pore geometry through which substrates are transported gives rise to a driving ... -
Forbedring av perturbasjonsteori for Lennard-Jones blandinger med store forskjeller i brønndybder
Price, Sebastian Everard Nordby (Master thesis, 2020)Statistisk assosierende fluid teori (SAFT) har hatt stor suksess i å beskrive assosierende kjede fluider. Disse SAFT-type-tilstandsligningene er som regel skrevet som en sum av Helmholtz fri energi, bestående av et ideelt ... -
Fotoisomeringsstudie av 5,6-dihydrodibenso[c,g][1,2]diazocin med ikke-adiabatisk molekyldynamikk
Buvarp, Fredrik (Master thesis, 2023)5,6-Dihydrodibenso[c,g][1,2]diazocin er en azobensen som nylig ble karakterisert som fotobryter. Den har en etylbro mellom orto-posisjonene av fenylgruppene som gjør at den får noen svært interessante egenskaper. Den mest ... -
Gluing Potential Energy Surfaces with Rare Event Simulations
Lervik, Anders; van Erp, Titus Sebastiaan (Journal article; Peer reviewed, 2015)We develop a new method combining replica exchange transition interface sampling with two distinct potential energy surfaces. The method can be used to combine different levels of theory in a simulation of a molecular ... -
Identification of a Pivotal Residue for Determining the Block Structure-Forming Properties of Alginate C-5 Epimerases
Stanisci, Annalucia; Tøndervik, Anne; Gaardløs, Margrethe; Lervik, Anders; Skjåk-Bræk, Gudmund; Sletta, Håvard; Aachmann, Finn Lillelund (Peer reviewed; Journal article, 2020)Alginate is a linear copolymer composed of 1→4 linked β-d-mannuronic acid (M) and its epimer α-l-guluronic acid (G). The polysaccharide is first produced as homopolymeric mannuronan and subsequently, at the polymer level, ... -
The influence of temperature on cellulose swelling at constant water density
Torstensen, Jonathan Økland; Ottesen, Vegar; Rodríguez-Fabià, Sandra; Syverud, Kristin; Johansson, Lars; Lervik, Anders (Peer reviewed; Journal article, 2022)We have in this paper investigated how water sorbs to cellulose. We found that both cellulose nanofibril (CNF) and cellulose nanocrystal (CNC) films swell similarly, as they are both mainly composed of cellulose. CNF/CNC ... -
Local initiation conditions for water autoionization
Moqadam, Mahmoud; Lervik, Anders; Riccardi, Enrico; Venkatraman, Vishwesh; Alsberg, Bjørn Kåre; van Erp, Titus Sebastiaan (Journal article; Peer reviewed, 2018)The pH of liquid water is determined by the infrequent process in which water molecules split into short-lived hydroxide and hydronium ions. This reaction is difficult to probe experimentally and challenging to simulate. ...