We present a new technique to simulate the contact of a molecular dynamics system with a thermal wall. A canonical ensemble is obtained, and its statistical and thermodynamic fluctuations are studied. The values of the specific heat found by simulation agree with the experimental data. By means of thermal walls at different temperatures, thermal gradients are obtained. The values of the thermal conductivity are consistent with the experimental data. © 1980 Plenum Publishing Corporation.

Canonical ensemble and nonequilibrium states by molecular dynamics / Ciccotti, Giovanni; Tenenbaum, Alexander. - In: JOURNAL OF STATISTICAL PHYSICS. - ISSN 0022-4715. - STAMPA. - 23:6(1980), pp. 767-772. [10.1007/bf01008518]

Canonical ensemble and nonequilibrium states by molecular dynamics

CICCOTTI, Giovanni;TENENBAUM, Alexander
1980

Abstract

We present a new technique to simulate the contact of a molecular dynamics system with a thermal wall. A canonical ensemble is obtained, and its statistical and thermodynamic fluctuations are studied. The values of the specific heat found by simulation agree with the experimental data. By means of thermal walls at different temperatures, thermal gradients are obtained. The values of the thermal conductivity are consistent with the experimental data. © 1980 Plenum Publishing Corporation.
1980
canonical ensemble; molecular dynamics; nonequilibrium states; transport properties
01 Pubblicazione su rivista::01a Articolo in rivista
Canonical ensemble and nonequilibrium states by molecular dynamics / Ciccotti, Giovanni; Tenenbaum, Alexander. - In: JOURNAL OF STATISTICAL PHYSICS. - ISSN 0022-4715. - STAMPA. - 23:6(1980), pp. 767-772. [10.1007/bf01008518]
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11573/393553
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