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Stress and heat flux for arbitrary multibody potentials: A unified framework
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10.1063/1.3582905
/content/aip/journal/jcp/134/18/10.1063/1.3582905
http://aip.metastore.ingenta.com/content/aip/journal/jcp/134/18/10.1063/1.3582905
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

A schematic diagram helping to explain the vectors appearing in the pointwise potential stress expression in (44). The bond α–β is defined by the vector . When s = 0, atom α is located at point , and when s = 1, atom β is located at .

Image of FIG. 2.
FIG. 2.

Plot showing the average specific potential energy and the average specific kinetic energy. Since this is a constant energy simulation, their sum (black solid line) is always constant.

Image of FIG. 3.
FIG. 3.

Evolution of specific internal energy for a constant energy simulation with periodic boundary conditions. (a) Plot showing the evolution of the potential part, , and the kinetic part, , of the specific internal energy. The total specific internal energy (shown in black solid line) is not strictly constant. (b) Plot comparing the evolution of the potential part of the specific internal energy with its analogue, , in the original Irving–Kirkwood procedure.

Image of FIG. 4.
FIG. 4.

Evolution of specific internal energy for a constant temperature (applied after first 1000 time steps) simulation with periodic boundary conditions. (a) Plot showing the evolution of the potential part, , and the kinetic part, , of the specific internal energy (b) Plot comparing the evolution of the potential part of the specific internal energy with its analogue, , in the original Irving–Kirkwood procedure.

Image of FIG. 5.
FIG. 5.

Evolution of specific internal energy for a constant temperature (applied after first 1000 time steps) simulation without periodic boundary conditions, using an averaging domain of radius R = 0.4l. (a) Plot showing the evolution of the potential part, , and the kinetic part, , of the specific internal energy. (b) Plot comparing the evolution of the potential part of the specific internal energy with its analogue, , in the original Irving–Kirkwood procedure.

Image of FIG. 6.
FIG. 6.

Evolution of specific internal energy for a constant temperature (applied after first 1000 time steps) simulation without periodic boundary conditions, using an averaging domain of radius R = 0.1l. (a) Plot showing the evolution of the potential part, , and the kinetic part, , of the specific internal energy. (b) Plot comparing the evolution of the potential part of the specific internal energy with its analogue, , in the original Irving–Kirkwood procedure.

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/content/aip/journal/jcp/134/18/10.1063/1.3582905
2011-05-12
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Stress and heat flux for arbitrary multibody potentials: A unified framework
http://aip.metastore.ingenta.com/content/aip/journal/jcp/134/18/10.1063/1.3582905
10.1063/1.3582905
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