Blar i NTNU Open på forfatter "Bresme, Fernando"
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A molecular dynamics study of prolate ellipsoidal nanoparticles adsorbed at liquid-vapour interfaces
Galteland, Olav (Master thesis, 2017)Nanoparticles may adsorb strongly at liquid-vapour interfaces and form layers, which may be a source for new and interesting materials. It is not fully understood how the nanoparticles adsorbed at the interface interact, ... -
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 ... -
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 ... -
Properties of gold clusters and molecule-coated gold clusters as studied by molecular modeling
Walderhaug, Martin E (Master thesis, 2016)The properties of small gold clusters are studied by use of density functional theory (DFT). A method validation study is conducted to choose a suitable DFT method. Geometry optimizations are performed on a number of ... -
Solvent-Mediated Forces between Ellipsoidal Nanoparticles Adsorbed at Liquid–Vapor Interfaces
Bresme, Fernando; Hafskjold, Bjørn (Peer reviewed; Journal article, 2020)Classical capillary theory predicts that a non-neutrally wetting ellipsoidal particle adsorbed at a liquid–vapor interface will deform the interface. The deformation gives rise to anisotropic capillary forces of a quadrupolar ... -
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 ...