Blar i Institutt for kjemi på tidsskrift "Journal of Physical Chemistry B"
Viser treff 1-6 av 6
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Cassie-Baxter and Wenzel States and the Effect of Interfaces on Transport Properties across Membranes
(Peer reviewed; Journal article, 2021)Mass transfer across a liquid-repelling gas permeable membrane is influenced by the state(s) of the liquid–vapor interface(s) on the surface of the membrane, the pore geometry, and the solid–fluid interactions inside the ... -
Entropy production beyond the thermodynamic limit from single-molecule stretching simulations
(Peer reviewed; Journal article, 2020)Single-molecular systems are a test bed to analyze to what extent thermodynamics applies when the size of the system is drastically reduced. Isometric and isotensional single-molecule stretching experiments and their ... -
Local Field Factors and Dielectric Properties of Liquid Benzene
(Journal article; Peer reviewed, 2015)Local electric field factors are calculated for liquid benzene by combining molecular dynamic simulations with a subsequent force-field model based on a combined charge-transfer and point-dipole interaction model for the ... -
Permeation Rates of Oxygen through a Lipid Bilayer Using Replica Exchange Transition Interface Sampling
(Journal article, 2021)Several simulations strategies have emerged to predict the permeability of solutes across membranes, which is important for many biological or industrial processes such as drug design. The widespread inhomogeneous ... -
Phase Diagram of Methane and Carbon Dioxide Hydrates Computed by Monte Carlo Simulations
(Journal article, 2017)Molecular Monte Carlo simulations are used to compute the three-phase (hydrate–liquid water–gas) equilibrium lines of methane and carbon dioxide hydrates, using the Transferable Potentials for Phase Equilibria model for ... -
The Role of Chloride ion in the Silicate Condensation Reaction from ab Initio Molecular Dynamics Simulations
(Journal article; Peer reviewed, 2023)The comprehension of silicate oligomer formation during the initial stage of zeolite synthesis is of significant importance. In this study, we investigated the effect of chloride ions (Cl–) on silicate oligomerization using ...