New Derivation of a Particle Wall Boundary Condition in Molecular Dynamics

Research output: Chapter in Book/Report/Conference proceedingConference contributionAcademicpeer-review

1 Citation (Scopus)
1 Downloads (Pure)

Abstract

In this paper a new particle wall boundary condition to replace explicit solid walls in molecular dynamics (MD) simulations is proposed. This new wall potential reduces the computational complexity considerably and allows the investigation of larger channels without compromising macroscopic quantities, such as density, temperature, pressure and heat flux. Since it is common practice in MD to truncate pair interaction potentials, an alternative and explicit derivation of the wall potential is possible, which is in contrast to previous work. Moreover, different types of crystal lattices can be included in the new potential. To demonstrate the applicablity of the method, MD simulations of a gas between two parallel plates at different temperatures and densities have been performed. The results of these simulations are compared to explicit wall simulations and previously proposed wall potentials. Although differences with other wall potentials are minor, some superior aspects of the new potential are addressed.
Original languageEnglish
Title of host publicationProceedings of the Fifth International Conference on Nanochannels, Microchannels and Minichannels
Place of PublicationMexico, Puebla
Pages30094-767-30094-776
DOIs
Publication statusPublished - 2007
Event5th International Conference on Nanochannels, Microchannels, and Minichannels (ICNMM 2007) - Puebla, Mexico
Duration: 18 Jun 200720 Jun 2007
Conference number: 5

Conference

Conference5th International Conference on Nanochannels, Microchannels, and Minichannels (ICNMM 2007)
Abbreviated titleICNMM 2007
CountryMexico
CityPuebla
Period18/06/0720/06/07

Fingerprint Dive into the research topics of 'New Derivation of a Particle Wall Boundary Condition in Molecular Dynamics'. Together they form a unique fingerprint.

Cite this