Blar i Institutt for kjemi på forfatter "Daub, Christopher David"
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Lithium ion-water clusters in strong electric fields: A quantum chemical study
Daub, Christopher David; Åstrand, Per-Olof; Bresme, Fernando (Journal article, 2015)We use density functional theory to investigate the impact that strong electric fields have on the structure and energetics of small lithium ion–water clusters, Li+·nH2O, with n = 4 or 6. We find that electric field strengths ... -
Local Field Factors and Dielectric Properties of Liquid Benzene
Davari, Nazanin; Daub, Christopher David; Åstrand, Per-Olof; Unge, Mikael (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 ... -
Molecular alignment in molecular fluids induced by coupling between density and thermal gradients
Daub, Christopher David; Tafjord, Joakim; Kjelstrup, Signe; Bedeaux, Dick; Bresme, Fernando (Journal article; Peer reviewed, 2016)We investigate, using non-equilibrium molecular dynamics simulations and theory, the response of molecular fluids confined in slit pores under the influence of a thermal gradient and/or an applied force. The applied force ... -
Thermo-molecular orientation effects in fluids of dipolar dumbbells
Daub, Christopher David; Åstrand, Per-Olof; Bresme, Fernando (Journal article, 2014)We use molecular dynamics simulations in applied thermal gradients to study thermomolecular orientation (TMO) of size-asymmetric dipolar dumbbells with different molecular dipole moments. We find that the direction of the ...