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...
Збережено в:
Дата: | 2005 |
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Автори: | , |
Формат: | Стаття |
Мова: | English |
Опубліковано: |
Інститут фізики конденсованих систем НАН України
2005
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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. |
Репозитарії
Digital Library of Periodicals of National Academy of Sciences of UkraineРезюме: | 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. |
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