期刊
JOURNAL OF CHEMICAL PHYSICS
卷 135, 期 17, 页码 -出版社
AIP Publishing
DOI: 10.1063/1.3656296
关键词
electronic density of states; free energy; statistical mechanics; water
资金
- Engineering and Physical Sciences Research Council (EPSRC) [EP/E06082X]
- Engineering and Physical Sciences Research Council [EP/E06082X/1] Funding Source: researchfish
- EPSRC [EP/E06082X/1] Funding Source: UKRI
The partition function (Q) is a central quantity in statistical mechanics. All the thermodynamic properties can be derived from it. Here we show how the partition function of fluids can be calculated directly from simulations; this allows us to obtain the Helmholtz free energy (F) via F = -k(B)T ln Q. In our approach, we divide the density of states, assigning half of the configurations found in a simulation to a high-energy partition and half to a low-energy partition. By recursively dividing the low-energy partition into halves, we map out the complete density of states for a continuous system. The result allows free energy to be calculated directly as a function of temperature. We illustrate our method in the context of the free energy of water. (C) 2011 American Institute of Physics. [doi:10.1063/1.3656296]
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