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Pressure calculation in hybrid particle-field simulations

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10.1063/1.3506776

### Abstract

In the framework of a recently developed scheme for a hybrid particle-field simulation techniques where self-consistent field (SCF) theory and particle models(molecular dynamics) are combined [J. Chem. Phys. **130**, 214106 (2009)], we developed a general formulation for the calculation of instantaneous pressure and stress tensor. The expressions have been derived from statistical mechanical definition of the pressure starting from the expression for the free energy functional in the SCF theory. An implementation of the derived formulation suitable for hybrid particle-field molecular dynamics-self-consistent field simulations is described. A series of test simulations on model systems are reported comparing the calculated pressure with those obtained from standard molecular dynamics simulations based on pair potentials.

© 2010 American Institute of Physics

Received 08 July 2010
Accepted 08 October 2010
Published online 07 December 2010

Acknowledgments: G.M. thanks Regione Campania (Legge 5 2005), INSTM (PRISMA2007), MIUR (PRIN2008) for financial support and the HPC team of Enea (www.enea.it) for using the ENEA-GRID and the HPC facilities CRESCO (www.cresco.enea.it) in Portici, Italy. We also thank the Grant-in-Aid for Science from the Ministry of Education, Culture, Sports, Science and Technology, Japan on the Priority Area “Soft Matter Physics.”

Article outline:

I. INTRODUCTION

II. FORMULATION OF HYBRID PARTICLE-FIELD MD-SCF SIMULATION

A. General scheme

B. **Implementation**

III. PRESSURE TENSOR CALCULATION FOR HYBRID MD-SCF METHOD

A. Derivation of stress tensor in the framework of SCF theory

IV. PRESSURE CALCULATION FOR HYBRID PARTICLE-FIELD MD-SCF METHOD

V. SIMULATIONS

A. **Models and simulation details**

B. Simulations on homopolymer and diblock copolymer melts

VI. ** CONCLUSIONS**

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2010-12-07

2014-04-24

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