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Title: Details about pressure calculation in molecular dynamic analysis
Authors: Hossein Karimian, SM
Najafi, HR
Arabghahestani, M
4th Micro and Nano Flows Conference (MNF2014)
Keywords: Nano fluid;Molecular dynamics;Pressure;Bin size;Sampling
Issue Date: 2014
Publisher: Brunel University London
Citation: 4th Micro and Nano Flows Conference, University College London, UK, 7-10 September 2014, Editors CS König, TG Karayiannis and S. Balabani
Series/Report no.: ID 183
Abstract: Numerical modeling of nano/micro devices needs measurement of thermo-fluid properties in molecular simulations. Therefore, special attention has been paid to the method of numerical measurement of fluid properties. Details about pressure calculation in a molecular system and its sensitivity to approximations made are studied in this paper. Convergence behavior of kinetic and potential parts of pressure and the effect of cut-off distance on pressure calculation in different bin sizes are studied. Finally a method is introduced for the correct calculation of pressure. This method is based on the assumption that macroscopic properties should be independent from the bin sizes.
Description: This paper was presented at the 4th Micro and Nano Flows Conference (MNF2014), which was held at University College, London, UK. The conference was organised by Brunel University and supported by the Italian Union of Thermofluiddynamics, IPEM, the Process Intensification Network, the Institution of Mechanical Engineers, the Heat Transfer Society, HEXAG - the Heat Exchange Action Group, and the Energy Institute, ASME Press, LCN London Centre for Nanotechnology, UCL University College London, UCL Engineering, the International NanoScience Community,
ISBN: 978-1-908549-16-7
Appears in Collections:Brunel Institute for Bioengineering (BIB)
The Brunel Collection

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