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Publikováno v:
Mol. Simul. 41, 1153 (2015)
A method is presented that allows to combine the effective potential between two nano crystals, the potential of mean force (PMF), as obtained from all-atomistic Molecular Dynamics simulations with perturbation theory. In this way, a functional depen
Externí odkaz:
http://arxiv.org/abs/1403.5950
We report on a computer simulation study of a Lennard-Jones liquid confined in a narrow slit pore with tunable attractive walls. In order to investigate how freezing in this system occurs, we perform an analysis using different order parameters. Alth
Externí odkaz:
http://arxiv.org/abs/1104.0611
We present a computer simulation study of a (6,12)-Lennard-Jones fluid confined to a slit pore, formed by two uniform planes. These interact via a (3,9)-Lennard-Jones potential with the fluid particles. When the fluid approaches the liquid-to-solid t
Externí odkaz:
http://arxiv.org/abs/1001.2727
We present a computer simulation study of a (6,12)-Lennard-Jones fluid confined to a slit pore, formed by two uniform planes. These interact via (3,9)-Lennard-Jones potential with the fluid particles. When the fluid approaches the liquid-to-solid tra
Externí odkaz:
http://arxiv.org/abs/0902.3344
In bulk systems the calculation of the main thermodynamic quantities leads to the same expectation values in the thermodynamic limit, regardless of the choice of the statistical ensemble. Single linear molecules can be still regarded as statistical s
Externí odkaz:
http://arxiv.org/abs/0810.3407
We consider electrophoresis of a single charged colloidal particle in a finite box with periodic boundary conditions, where added counterions and salt ions ensure charge neutrality. A systematic rescaling of the electrokinetic equations allows us to
Externí odkaz:
http://arxiv.org/abs/0808.2583
Publikováno v:
J. Chem. Phys. 129, 234104 (2008)
An extension to the P3M algorithm for electrostatic interactions is presented, that allows to efficiently compute dipolar interactions in periodic boundary conditions. Theoretical estimates for the root-mean square error of the forces, torques and th
Externí odkaz:
http://arxiv.org/abs/0805.4783
We investigate the effect of excluded volume interactions on the electrolyte distribution around a charged macroion. First, we introduce a criterion for determining when hard-core effects should be taken into account beyond standard mean field Poisso
Externí odkaz:
http://arxiv.org/abs/cond-mat/0502333
Autor:
Huang, J. P., Holm, C.
Publikováno v:
Phys. Rev. E 70, 061404 (2004).
We exploit magnetostriction in polydisperse ferrofluids in order to generate nonlinear responses, and apply a thermodynamical method to derive the desired nonlinear magnetic susceptibility. For an ideal gas, this method has been demonstrated to be in
Externí odkaz:
http://arxiv.org/abs/cond-mat/0407650