Blar i Institutt for kjemi på forfatter "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 ...