Method of Planes Normal Pressure for Slit Geometries in Molecular Dynamics Simulations

• Autorzy: Maćkowiak S. , Heyes D. M. , Dini D. , Brańka A. C.
• Języki publikacji: EN

Abstrakty

EN

The resolution and convergence properties of the Method of Planes (MOP) local pressure tensor method is analyzed for a slit geometry in which a system of interacting particles is placed between movable walls composed of atoms. Boundarydriven Molecular Dynamics (BMD) simulations were performed for different situations in which solid or fluid phases are formed between crystalline or amorphous walls. It is shown that for these inhomogeneous, steady state structures the total force exerted by a wall atoms on the inside particles is consistent with the normal pressure component obtained from the MOP method if a sufficiently small integration time step is applied. The work demonstrates that the numerical errors associated with computing the MOP pressure can be non-negligible and should be a consideration when determining the BMD algorithm parameters.

Słowa kluczowe

EN

pressure tensor; method of planes; molecular dynamics; computer simulations; inhomogeneous systems,; slit geometry

• Wydawca: Institute of Bioorganic Chemistry Scientific Publishers OWN, Polish Academy of Sciences
• Czasopismo: Computational Methods in Science and Technology
• Rocznik: 2013
• Tom: Vol. 19, No. 3
• Strony: 167--173
• Opis fizyczny: Bibliogr. 25 poz., rys.

Twórcy

autor

Maćkowiak S.

• Institute of Physics Pozna´n University of Technology Nieszawska 13a 60-965 Pozna´n, Poland

autor

Heyes D. M.

• Department of Mechanical Engineering Imperial College London, Exhibition Road South Kensington, London SW7 2AZ United Kingdom

autor

Dini D.

• Department of Mechanical Engineering Imperial College London, Exhibition Road South Kensington, London SW7 2AZ United Kingdom

autor

Brańka A. C.

• Institute of Molecular Physics Polish Academy of Sciences M. Smoluchowskiego 17 60-179 Poznań, Poland

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