Browsing Institutt for kjemi by Author "de Wijn, Astrid S."
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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 ... -
Entropy production beyond the thermodynamic limit from single-molecule stretching simulations
Bering, Eivind; Kjelstrup, Signe; Bedeaux, Dick; Rubi, Miguel; de Wijn, Astrid S. (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 ... -
A Legendre–Fenchel Transform for Molecular Stretching Energies
Bering, Eivind; Bedeaux, Dick; Kjelstrup, Signe; de Wijn, Astrid S.; Latella, Ivan; Rubi, Miguel (Peer reviewed; Journal article, 2020)Single-molecular polymers can be used to analyze to what extent thermodynamics applies when the size of the system is drastically reduced. We have recently verified using molecular-dynamics simulations that isometric and ...