The self-referential method for linear rigid bodies: application to hard and Lennard-Jones dumbbells
| Autor: | Martin B. Sweatman, Alexander A. Atamas, Jean-Marc Leyssale |
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| Rok vydání: | 2009 |
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TP
Monte Carlo method General Physics and Astronomy Thermodynamic integration Cubic crystal system nitrogen symbols.namesake Entropy (classical thermodynamics) QD Statistical physics Physical and Theoretical Chemistry QC Canonical ensemble Chemical technology Chemistry Physics Lennard-Jones potential Engineering (General). Civil engineering (General) free energy TA Helmholtz free energy symbols entropy monte carlo methods |
| Zdroj: | Sweatman, M B, Atamas, A & Leyssale, J-M 2009, ' The self-referential method for linear rigid bodies: Application to hard and Lennard-Jones dumbbells ', Journal of Chemical Physics, vol. 130, no. 2, pp. 024101-024101-9 . https://doi.org/10.1063/1.3039190 |
| ISSN: | 1089-7690 0021-9606 |
| Popis: | The self-referential (SR) method incorporating thermodynamic integration (TI) [Sweatman et al., J. Chem. Phys. 128, 064102 (2008)] is extended to treat systems of rigid linear bodies. The method is then applied to obtain the canonical ensemble Helmholtz free energy of the alpha-N(2) and plastic face centered cubic phases of systems of hard and Lennard-Jones dumbbells using Monte Carlo simulations. Generally good agreement with reference literature data is obtained, which indicates that the SR-TI method is potentially very general and robust. |
| Databáze: | OpenAIRE |
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