Nonequilibrium molecular dynamics

Nonequilibrium Molecular Dynamics is a powerful simulation tool. Like its equilibrium cousin, nonequilibrium molecular dynamics is based on timereversible equations of motion. But unlike conventional mechanics, nonequilibrium molecular dynamics provides a consistent microscopic basis for the irr...

Повний опис

Збережено в:
Бібліографічні деталі
Дата:2005
Автори: Hoover, Wm.G., Hoover, C.G.
Формат: Стаття
Мова:English
Опубліковано: Інститут фізики конденсованих систем НАН України 2005
Назва видання:Condensed Matter Physics
Онлайн доступ:http://dspace.nbuv.gov.ua/handle/123456789/119545
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Назва журналу:Digital Library of Periodicals of National Academy of Sciences of Ukraine
Цитувати:Nonequilibrium molecular dynamics / Wm.G. Hoover, C.G. Hoover // Condensed Matter Physics. — 2005. — Т. 8, № 2(42). — С. 247–260. — Бібліогр.: 10 назв. — англ.

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Digital Library of Periodicals of National Academy of Sciences of Ukraine
Опис
Резюме:Nonequilibrium Molecular Dynamics is a powerful simulation tool. Like its equilibrium cousin, nonequilibrium molecular dynamics is based on timereversible equations of motion. But unlike conventional mechanics, nonequilibrium molecular dynamics provides a consistent microscopic basis for the irreversible macroscopic Second Law of Thermodynamics. We recall here how fast computers led to the development of nonequilibrium molecular dynamics from the statistical mechanics of the 1950s. Computer-based theories facilitated revolutionary breakthroughs in understanding during the 1970s and 1980s. The new idea key to the nonequilibrium development was the replacement of the external thermodynamic environment by internal control variables. The new variables can control temperature, or pressure, or energy, or stress, or heat flux. These thermostat, barostat, ergostat, ... variables can control and maintain nonequilibrium states. We illustrate the methods with a simple example well-suited to student exploration, a thermostatted harmonic oscillator exposed to a temperature gradient.