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@article{MullerPlathe:1997xw, |
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Abstract = {A nonequilibrium molecular dynamics method for calculating the thermal conductivity is presented. It reverses the usual cause and effect picture. The ''effect,'' the heat flux, is imposed on the system and the ''cause,'' the temperature gradient is obtained from the simulation. Besides being very simple to implement, the scheme offers several advantages such as compatibility with periodic boundary conditions, conservation of total energy and total linear momentum, and the sampling of a rapidly converging quantity (temperature gradient) rather than a slowly converging one (heat flux). The scheme is tested on the Lennard-Jones fluid. (C) 1997 American Institute of Physics.}, |
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Address = {WOODBURY}, |
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Author = {MullerPlathe, F.}, |
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Cited-Reference-Count = {13}, |
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Date = {APR 8}, |
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Date-Added = {2009-09-21 16:51:21 -0400}, |
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Date-Modified = {2009-09-21 16:51:21 -0400}, |
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Document-Type = {Article}, |
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Isi = {ISI:A1997WR62000032}, |
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Isi-Document-Delivery-Number = {WR620}, |
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Iso-Source-Abbreviation = {J. Chem. Phys.}, |
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Issn = {0021-9606}, |
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Journal = {JOURNAL OF CHEMICAL PHYSICS}, |
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Language = {English}, |
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Month = {Apr}, |
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Number = {14}, |
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Page-Count = {4}, |
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Pages = {6082--6085}, |
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Publication-Type = {J}, |
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Publisher = {AMER INST PHYSICS}, |
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Publisher-Address = {CIRCULATION FULFILLMENT DIV, 500 SUNNYSIDE BLVD, WOODBURY, NY 11797-2999}, |
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Reprint-Address = {MullerPlathe, F, MAX PLANCK INST POLYMER RES, D-55128 MAINZ, GERMANY.}, |
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Source = {J CHEM PHYS}, |
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Subject-Category = {Physics, Atomic, Molecular & Chemical}, |
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Times-Cited = {106}, |
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Title = {A simple nonequilibrium molecular dynamics method for calculating the thermal conductivity}, |
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Volume = {106}, |
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Year = {1997}} |
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@article{Muller-Plathe:1999ek, |
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Abstract = {A novel non-equilibrium method for calculating transport coefficients is presented. It reverses the experimental cause-and-effect picture, e.g. for the calculation of viscosities: the effect, the momentum flux or stress, is imposed, whereas the cause, the velocity gradient or shear rates, is obtained from the simulation. It differs from other Norton-ensemble methods by the way, in which the steady-state fluxes are maintained. This method involves a simple exchange of particle momenta, which is easy to implement and to analyse. Moreover, it can be made to conserve the total energy as well as the total linear momentum, so no thermostatting is needed. The resulting raw data are robust and rapidly converging. The method is tested on the calculation of the shear viscosity, the thermal conductivity and the Soret coefficient (thermal diffusion) for the Lennard-Jones (LJ) fluid near its triple point. Possible applications to other transport coefficients and more complicated systems are discussed. (C) 1999 Elsevier Science Ltd. All rights reserved.}, |
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Address = {THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND}, |
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Author = {Muller-Plathe, F and Reith, D}, |
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Date-Added = {2009-09-21 16:47:07 -0400}, |
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Date-Modified = {2009-09-21 16:47:07 -0400}, |
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Isi = {000082266500004}, |
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Isi-Recid = {111564960}, |
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Isi-Ref-Recids = {64516210 89773595 53816621 60134000 94875498 60964023 90228608 85968509 86405859 63979644 108048497 87560156 577165 103281654 111564961 83735333 99953572 88476740 110174781 111564963 6599000 75892253}, |
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Journal = {Computational and Theoretical Polymer Science}, |
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Keywords = {viscosity; Ludwig-Soret effect; thermal conductivity; Onsager coefficents; non-equilibrium molecular dynamics}, |
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Number = {3-4}, |
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Pages = {203-209}, |
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Publisher = {ELSEVIER SCI LTD}, |
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Times-Cited = {15}, |
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Title = {Cause and effect reversed in non-equilibrium molecular dynamics: an easy route to transport coefficients}, |
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Volume = {9}, |
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Year = {1999}, |
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Bdsk-Url-1 = {http://gateway.isiknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=Alerting&SrcApp=Alerting&DestApp=WOS&DestLinkType=FullRecord;KeyUT=000082266500004}} |
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@article{Viscardy:2007lq, |
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Abstract = {The thermal conductivity is calculated with the Helfand-moment method in the Lennard-Jones fluid near the triple point. The Helfand moment of thermal conductivity is here derived for molecular dynamics with periodic boundary conditions. Thermal conductivity is given by a generalized Einstein relation with this Helfand moment. The authors compute thermal conductivity by this new method and compare it with their own values obtained by the standard Green-Kubo method. The agreement is excellent. (C) 2007 American Institute of Physics.}, |
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Address = {CIRCULATION \& FULFILLMENT DIV, 2 HUNTINGTON QUADRANGLE, STE 1 N O 1, MELVILLE, NY 11747-4501 USA}, |
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Author = {Viscardy, S. and Servantie, J. and Gaspard, P.}, |
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Date-Added = {2009-09-21 16:37:20 -0400}, |
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Date-Modified = {2009-09-21 16:37:20 -0400}, |
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Doi = {DOI 10.1063/1.2724821}, |
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Isi = {000246453900035}, |
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Isi-Recid = {156192451}, |
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Isi-Ref-Recids = {18794442 84473620 156192452 41891249 90040203 110174972 59859940 47256160 105716249 91804339 93329429 95967319 6199670 1785176 105872066 6325196 65361295 71941152 4307928 23120502 54053395 149068110 4811016 99953572 59859908 132156782 156192449}, |
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Journal = {Journal of Chemical Physics}, |
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Month = may, |
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Number = {18}, |
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Publisher = {AMER INST PHYSICS}, |
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Times-Cited = {3}, |
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Title = {Transport and Helfand moments in the Lennard-Jones fluid. II. Thermal conductivity}, |
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Volume = {126}, |
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Year = {2007}, |
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Bdsk-Url-1 = {http://gateway.isiknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=Alerting&SrcApp=Alerting&DestApp=WOS&DestLinkType=FullRecord;KeyUT=000246453900035}} |
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@article{Viscardy:2007bh, |
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Abstract = {The authors propose a new method, the Helfand-moment method, to compute the shear viscosity by equilibrium molecular dynamics in periodic systems. In this method, the shear viscosity is written as an Einstein-type relation in terms of the variance of the so-called Helfand moment. This quantity is modified in order to satisfy systems with periodic boundary conditions usually considered in molecular dynamics. They calculate the shear viscosity in the Lennard-Jones fluid near the triple point thanks to this new technique. They show that the results of the Helfand-moment method are in excellent agreement with the results of the standard Green-Kubo method. (C) 2007 American Institute of Physics.}, |
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Address = {CIRCULATION \& FULFILLMENT DIV, 2 HUNTINGTON QUADRANGLE, STE 1 N O 1, MELVILLE, NY 11747-4501 USA}, |
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Author = {Viscardy, S. and Servantie, J. and Gaspard, P.}, |
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Date-Added = {2009-09-21 16:37:19 -0400}, |
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Date-Modified = {2009-09-21 16:37:19 -0400}, |
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Doi = {DOI 10.1063/1.2724820}, |
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Isi = {000246453900034}, |
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Isi-Recid = {156192449}, |
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Isi-Ref-Recids = {18794442 89109900 84473620 86837966 26564374 23367140 83161139 75750220 90040203 110174972 5885 67722779 91461489 42484251 77907850 93329429 95967319 105716249 6199670 1785176 105872066 6325196 129596740 120782555 51131244 65361295 41141868 4307928 21555860 23120502 563068 120721875 142813985 135942402 4811016 86224873 57621419 85506488 89860062 44796632 51381285 132156779 156192450 132156782 156192451}, |
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Journal = {Journal of Chemical Physics}, |
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Month = may, |
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Number = {18}, |
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Publisher = {AMER INST PHYSICS}, |
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Times-Cited = {1}, |
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Title = {Transport and Helfand moments in the Lennard-Jones fluid. I. Shear viscosity}, |
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Volume = {126}, |
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Year = {2007}, |
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Bdsk-Url-1 = {http://gateway.isiknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=Alerting&SrcApp=Alerting&DestApp=WOS&DestLinkType=FullRecord;KeyUT=000246453900034}} |
