trunk/nivsRnemd/nivsRnemd.bib

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@article{ISI:000273472300004,
        Abstract = {{The reverse nonequilibrium molecular dynamics (RNEMD) method calculates
   the shear viscosity of a fluid by imposing a nonphysical exchange of
   momentum and measuring the resulting shear velocity gradient. In this
   study we investigate the range of momentum flux values over which RNEMD
   yields usable (linear) velocity gradients. We find that nonlinear
   velocity profiles result primarily from gradients in fluid temperature
   and density. The temperature gradient results from conversion of heat
   into bulk kinetic energy, which is transformed back into heat elsewhere
   via viscous heating. An expression is derived to predict the
   temperature profile resulting from a specified momentum flux for a
   given fluid and simulation cell. Although primarily bounded above, we
   also describe milder low-flux limitations. RNEMD results for a
   Lennard-Jones fluid agree with equilibrium molecular dynamics and
   conventional nonequilibrium molecular dynamics calculations at low
   shear, but RNEMD underpredicts viscosity relative to conventional NEMD
   at high shear.}},
        Address = {{CIRCULATION \& FULFILLMENT DIV, 2 HUNTINGTON QUADRANGLE, STE 1 N O 1, MELVILLE, NY 11747-4501 USA}},
        Affiliation = {{Tenney, CM (Reprint Author), Univ Notre Dame, Dept Chem \& Biomol Engn, 182 Fitzpatrick Hall, Notre Dame, IN 46556 USA. {[}Tenney, Craig M.; Maginn, Edward J.] Univ Notre Dame, Dept Chem \& Biomol Engn, Notre Dame, IN 46556 USA.}},
        Article-Number = {{014103}},
        Author = {Tenney, Craig M. and Maginn, Edward J.},
        Author-Email = {{ed@nd.edu}},
        Date-Added = {2010-03-09 13:08:41 -0500},
        Date-Modified = {2010-03-09 13:08:41 -0500},
        Doc-Delivery-Number = {{542DQ}},
        Doi = {{10.1063/1.3276454}},
        Funding-Acknowledgement = {{U.S. Department of Energy {[}DE-FG36-08G088020]}},
        Funding-Text = {{Support for this work was provided by the U.S. Department of Energy (Grant No. DE-FG36-08G088020)}},
        Issn = {{0021-9606}},
        Journal = {{JOURNAL OF CHEMICAL PHYSICS}},
        Journal-Iso = {{J. Chem. Phys.}},
        Keywords = {{Lennard-Jones potential; molecular dynamics method; Navier-Stokes equations; viscosity}},
        Keywords-Plus = {{CURRENT AUTOCORRELATION-FUNCTION; IONIC LIQUID; SIMULATIONS; TEMPERATURE}},
        Language = {{English}},
        Month = {{JAN 7}},
        Number = {{1}},
        Number-Of-Cited-References = {{20}},
        Publisher = {{AMER INST PHYSICS}},
        Subject-Category = {{Physics, Atomic, Molecular \& Chemical}},
        Times-Cited = {{0}},
        Title = {{Limitations and recommendations for the calculation of shear viscosity using reverse nonequilibrium molecular dynamics}},
        Type = {{Article}},
        Unique-Id = {{ISI:000273472300004}},
        Volume = {{132}},
        Year = {{2010}},
        Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.3276454%7D}}

@article{ISI:A1992HX37800010,
        Abstract = {{The regrowth velocity of a crystal from a melt depends on contributions
   from the thermal conductivity, heat gradient, and latent heat.  The
   relative contributions of these terms to the regrowth velocity of the
   pure metals copper and gold during liquid-phase epitaxy are evaluated. 
   These results are used to explain how results from previous
   nonequilibrium molecular-dynamics simulations using classical
   potentials are able to predict regrowth velocities that are close to
   the experimental values.  Results from equilibrium molecular dynamics
   showing the nature of the solid-vapor interface of an
   embedded-atom-method-modeled Cu57Ni43 alloy at a temperature
   corresponding to 62\% of the melting point are presented.  The regrowth
   of this alloy following a simulation of a laser-processing experiment
   is also given, with use of nonequilibrium molecular-dynamics
   techniques.  The thermal conductivity and temperature gradient in the
   simulation of the alloy are compared to those for the pure metals.}},
        Address = {{ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA}},
        Affiliation = {{CORNELL UNIV,SCH CHEM ENGN,ITHACA,NY 14853.}},
        Author = {RICHARDSON, CF and CLANCY, P},
        Date-Added = {2010-01-12 16:17:33 -0500},
        Date-Modified = {2010-01-12 16:17:33 -0500},
        Doc-Delivery-Number = {{HX378}},
        Issn = {{0163-1829}},
        Journal = {{PHYSICAL REVIEW B}},
        Journal-Iso = {{Phys. Rev. B}},
        Keywords-Plus = {{SURFACE SEGREGATION; MOLECULAR-DYNAMICS; TRANSITION-METALS; SOLIDIFICATION; GROWTH; CU; NI}},
        Language = {{English}},
        Month = {{JUN 1}},
        Number = {{21}},
        Number-Of-Cited-References = {{24}},
        Pages = {{12260-12268}},
        Publisher = {{AMERICAN PHYSICAL SOC}},
        Subject-Category = {{Physics, Condensed Matter}},
        Times-Cited = {{11}},
        Title = {{CONTRIBUTION OF THERMAL-CONDUCTIVITY TO THE CRYSTAL-REGROWTH VELOCITY OF EMBEDDED-ATOM-METHOD-MODELED METALS AND METAL-ALLOYS}},
        Type = {{Article}},
        Unique-Id = {{ISI:A1992HX37800010}},
        Volume = {{45}},
        Year = {{1992}}}

@article{ISI:000090151400044,
        Abstract = {{We have applied a new nonequilibrium molecular dynamics (NEMD) method
   {[}F. Muller-Plathe, J. Chem. Phys. 106, 6082 (1997)] previously
   applied to monatomic Lennard-Jones fluids in the determination of the
   thermal conductivity of molecular fluids. The method was modified in
   order to be applicable to systems with holonomic constraints. Because
   the method involves imposing a known heat flux it is particularly
   attractive for systems involving long-range and many-body interactions
   where calculation of the microscopic heat flux is difficult. The
   predicted thermal conductivities of liquid n-butane and water using the
   imposed-flux NEMD method were found to be in a good agreement with
   previous simulations and experiment. (C) 2000 American Institute of
   Physics. {[}S0021-9606(00)50841-1].}},
        Address = {{2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA}},
        Affiliation = {{Bedrov, D (Reprint Author), Univ Utah, Dept Chem \& Fuels Engn, 122 S Cent Campus Dr,Rm 304, Salt Lake City, UT 84112 USA. Univ Utah, Dept Chem \& Fuels Engn, Salt Lake City, UT 84112 USA. Univ Utah, Dept Mat Sci \& Engn, Salt Lake City, UT 84112 USA.}},
        Author = {Bedrov, D and Smith, GD},
        Date-Added = {2009-11-05 18:21:18 -0500},
        Date-Modified = {2009-11-05 18:21:18 -0500},
        Doc-Delivery-Number = {{369BF}},
        Issn = {{0021-9606}},
        Journal = {{JOURNAL OF CHEMICAL PHYSICS}},
        Journal-Iso = {{J. Chem. Phys.}},
        Keywords-Plus = {{EFFECTIVE PAIR POTENTIALS; TRANSPORT-PROPERTIES; CANONICAL ENSEMBLE; NORMAL-BUTANE; ALGORITHMS; SHAKE; WATER}},
        Language = {{English}},
        Month = {{NOV 8}},
        Number = {{18}},
        Number-Of-Cited-References = {{26}},
        Pages = {{8080-8084}},
        Publisher = {{AMER INST PHYSICS}},
        Subject-Category = {{Physics, Atomic, Molecular \& Chemical}},
        Times-Cited = {{23}},
        Title = {{Thermal conductivity of molecular fluids from molecular dynamics simulations: Application of a new imposed-flux method}},
        Type = {{Article}},
        Unique-Id = {{ISI:000090151400044}},
        Volume = {{113}},
        Year = {{2000}}}

@article{ISI:000231042800044,
        Abstract = {{The reverse nonequilibrium molecular dynamics method for thermal
   conductivities is adapted to the investigation of molecular fluids. The
   method generates a heat flux through the system by suitably exchanging
   velocities of particles located in different regions. From the
   resulting temperature gradient, the thermal conductivity is then
   calculated. Different variants of the algorithm and their combinations
   with other system parameters are tested: exchange of atomic velocities
   versus exchange of molecular center-of-mass velocities, different
   exchange frequencies, molecular models with bond constraints versus
   models with flexible bonds, united-atom versus all-atom models, and
   presence versus absence of a thermostat. To help establish the range of
   applicability, the algorithm is tested on different models of benzene,
   cyclohexane, water, and n-hexane. We find that the algorithm is robust
   and that the calculated thermal conductivities are insensitive to
   variations in its control parameters. The force field, in contrast, has
   a major influence on the value of the thermal conductivity. While
   calculated and experimental thermal conductivities fall into the same
   order of magnitude, in most cases the calculated values are
   systematically larger. United-atom force fields seem to do better than
   all-atom force fields, possibly because they remove high-frequency
   degrees of freedom from the simulation, which, in nature, are
   quantum-mechanical oscillators in their ground state and do not
   contribute to heat conduction.}},
        Address = {{1155 16TH ST, NW, WASHINGTON, DC 20036 USA}},
        Affiliation = {{Zhang, MM (Reprint Author), Int Univ Bremen, POB 750 561, D-28725 Bremen, Germany. Int Univ Bremen, D-28725 Bremen, Germany. Banco Cent Brasil, Desup, Diesp, BR-01310922 Sao Paulo, Brazil.}},
        Author = {Zhang, MM and Lussetti, E and de Souza, LES and Muller-Plathe, F},
        Date-Added = {2009-11-05 18:17:33 -0500},
        Date-Modified = {2009-11-05 18:17:33 -0500},
        Doc-Delivery-Number = {{952YQ}},
        Doi = {{10.1021/jp0512255}},
        Issn = {{1520-6106}},
        Journal = {{JOURNAL OF PHYSICAL CHEMISTRY B}},
        Journal-Iso = {{J. Phys. Chem. B}},
        Keywords-Plus = {{LENNARD-JONES LIQUIDS; TRANSPORT-COEFFICIENTS; SWOLLEN POLYMERS; SHEAR VISCOSITY; MODEL SYSTEMS; SIMULATION; BENZENE; FLUIDS; POTENTIALS; DIFFUSION}},
        Language = {{English}},
        Month = {{AUG 11}},
        Number = {{31}},
        Number-Of-Cited-References = {{42}},
        Pages = {{15060-15067}},
        Publisher = {{AMER CHEMICAL SOC}},
        Subject-Category = {{Chemistry, Physical}},
        Times-Cited = {{17}},
        Title = {{Thermal conductivities of molecular liquids by reverse nonequilibrium molecular dynamics}},
        Type = {{Article}},
        Unique-Id = {{ISI:000231042800044}},
        Volume = {{109}},
        Year = {{2005}},
        Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp0512255%7D}}

@article{ISI:A1997YC32200056,
        Abstract = {{Equilibrium molecular dynamics simulations have been carried out in the
   microcanonical ensemble at 300 and 255 K on the extended simple point
   charge (SPC/E) model of water {[}Berendsen et al., J. Phys. Chem. 91,
   6269 (1987)]. In addition to a number of static and dynamic properties,
   thermal conductivity lambda has been calculated via Green-Kubo
   integration of the heat current time correlation functions (CF's) in
   the atomic and molecular formalism, at wave number k=0. The calculated
   values (0.67 +/- 0.04 W/mK at 300 K and 0.52 +/- 0.03 W/mK at 255 K)
   are in good agreement with the experimental data (0.61 W/mK at 300 K
   and 0.49 W/mK at 255 K). A negative long-time tail of the heat current
   CF, more apparent at 255 K, is responsible for the anomalous decrease
   of lambda with temperature. An analysis of the dynamical modes
   contributing to lambda has shown that its value is due to two
   low-frequency exponential-like modes, a faster collisional mode, with
   positive contribution, and a slower one, which determines the negative
   long-time tail. A comparison of the molecular and atomic spectra of the
   heat current CF has suggested that higher-frequency modes should not
   contribute to lambda in this temperature range. Generalized thermal
   diffusivity D-T(k) decreases as a function of k, after an initial minor
   increase at k = k(min). The k dependence of the generalized
   thermodynamic properties has been calculated in the atomic and
   molecular formalisms. The observed differences have been traced back to
   intramolecular or intermolecular rotational effects and related to the
   partial structure functions. Finally, from the results we calculated it
   appears that the SPC/E model gives results in better agreement with
   experimental data than the transferable intermolecular potential with
   four points TIP4P water model {[}Jorgensen et al., J. Chem. Phys. 79,
   926 (1983)], with a larger improvement for, e.g., diffusion,
   viscosities, and dielectric properties and a smaller one for thermal
   conductivity. The SPC/E model shares, to a smaller extent, the
   insufficient slowing down of dynamics at low temperature already found
   for the TIP4P water model.}},
        Address = {{ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA}},
        Affiliation = {{UNIV PISA,DIPARTIMENTO CHIM \& CHIM IND,I-56126 PISA,ITALY. CNR,IST FIS ATOM \& MOL,I-56127 PISA,ITALY.}},
        Author = {Bertolini, D and Tani, A},
        Date-Added = {2009-10-30 15:41:21 -0400},
        Date-Modified = {2009-10-30 15:41:21 -0400},
        Doc-Delivery-Number = {{YC322}},
        Issn = {{1063-651X}},
        Journal = {{PHYSICAL REVIEW E}},
        Journal-Iso = {{Phys. Rev. E}},
        Keywords-Plus = {{TIME-CORRELATION-FUNCTIONS; LENNARD-JONES LIQUID; TRANSPORT-PROPERTIES; SUPERCOOLED WATER; DENSITY; SIMULATIONS; RELAXATION; VELOCITY; ELECTRON; FLUIDS}},
        Language = {{English}},
        Month = {{OCT}},
        Number = {{4}},
        Number-Of-Cited-References = {{35}},
        Pages = {{4135-4151}},
        Publisher = {{AMERICAN PHYSICAL SOC}},
        Subject-Category = {{Physics, Fluids \& Plasmas; Physics, Mathematical}},
        Times-Cited = {{18}},
        Title = {{Thermal conductivity of water: Molecular dynamics and generalized hydrodynamics results}},
        Type = {{Article}},
        Unique-Id = {{ISI:A1997YC32200056}},
        Volume = {{56}},
        Year = {{1997}}}

@article{Meineke:2005gd,
        Abstract = {OOPSE is a new molecular dynamics simulation program that is capable of efficiently integrating equations of motion for atom types with orientational degrees of freedom (e.g. "sticky" atoms and point dipoles). Transition metals can also be simulated using the embedded atom method (EAM) potential included in the code. Parallel simulations are carried out using the force-based decomposition method. Simulations are specified using a very simple C-based meta-data language. A number of advanced integrators are included, and the basic integrator for orientational dynamics provides substantial improvements over older quaternion-based schemes. (C) 2004 Wiley Periodicals, Inc.},
        Address = {111 RIVER ST, HOBOKEN, NJ 07030 USA},
        Author = {Meineke, MA and Vardeman, CF and Lin, T and Fennell, CJ and Gezelter, JD},
        Date-Added = {2009-10-01 18:43:03 -0400},
        Date-Modified = {2009-10-01 18:43:03 -0400},
        Doi = {DOI 10.1002/jcc.20161},
        Isi = {000226558200006},
        Isi-Recid = {142688207},
        Isi-Ref-Recids = {67885400 50663994 64190493 93668415 46699855 89992422 57614458 49016001 61447131 111114169 68770425 52728075 102422498 66381878 32391149 134477335 53221357 9929643 59492217 69681001 99223832 142688208 94600872 91658572 54857943 117365867 69323123 49588888 109970172 101670714 142688209 121603296 94652379 96449138 99938010 112825758 114905670 86802042 121339042 104794914 82674909 72096791 93668384 90513335 142688210 23060767 63731466 109033408 76303716 31384453 97861662 71842426 130707771 125809946 66381889 99676497},
        Journal = {Journal of Computational Chemistry},
        Keywords = {OOPSE; molecular dynamics},
        Month = feb,
        Number = {3},
        Pages = {252-271},
        Publisher = {JOHN WILEY \& SONS INC},
        Times-Cited = {9},
        Title = {OOPSE: An object-oriented parallel simulation engine for molecular dynamics},
        Volume = {26},
        Year = {2005},
        Bdsk-Url-1 = {http://gateway.isiknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=Alerting&SrcApp=Alerting&DestApp=WOS&DestLinkType=FullRecord;KeyUT=000226558200006}}

@article{ISI:000080382700030,
        Abstract = {{A nonequilibrium method for calculating the shear viscosity is
   presented. It reverses the cause-and-effect picture customarily used in
   nonequilibrium molecular dynamics: the effect, the momentum flux or
   stress, is imposed, whereas the cause, the velocity gradient or shear
   rate, is obtained from the simulation. It differs from other
   Norton-ensemble methods by the way in which the steady-state momentum
   flux is maintained. This method involves a simple exchange of particle
   momenta, which is easy to implement. Moreover, it can be made to
   conserve the total energy as well as the total linear momentum, so no
   coupling to an external temperature bath is needed. The resulting raw
   data, the velocity profile, is a robust and rapidly converging
   property. The method is tested on the Lennard-Jones fluid near its
   triple point. It yields a viscosity of 3.2-3.3, in Lennard-Jones
   reduced units, in agreement with literature results.
   {[}S1063-651X(99)03105-0].}},
        Address = {{ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA}},
        Affiliation = {{Muller-Plathe, F (Reprint Author), Max Planck Inst Polymerforsch, Ackermannweg 10, D-55128 Mainz, Germany. Max Planck Inst Polymerforsch, D-55128 Mainz, Germany.}},
        Author = {Muller-Plathe, F},
        Date-Added = {2009-10-01 14:07:30 -0400},
        Date-Modified = {2009-10-01 14:07:30 -0400},
        Doc-Delivery-Number = {{197TX}},
        Issn = {{1063-651X}},
        Journal = {{PHYSICAL REVIEW E}},
        Journal-Iso = {{Phys. Rev. E}},
        Language = {{English}},
        Month = {{MAY}},
        Number = {{5, Part A}},
        Number-Of-Cited-References = {{17}},
        Pages = {{4894-4898}},
        Publisher = {{AMERICAN PHYSICAL SOC}},
        Subject-Category = {{Physics, Fluids \& Plasmas; Physics, Mathematical}},
        Times-Cited = {{57}},
        Title = {{Reversing the perturbation in nonequilibrium molecular dynamics: An easy way to calculate the shear viscosity of fluids}},
        Type = {{Article}},
        Unique-Id = {{ISI:000080382700030}},
        Volume = {{59}},
        Year = {{1999}}}

@article{ISI:000246190100032,
        Abstract = {{Atomistic simulations are conducted to examine the dependence of the
   viscosity of 1-ethyl-3-methylimidazolium
   bis(trifluoromethanesulfonyl)imide on temperature and water content. A
   nonequilibrium molecular dynamics procedure is utilized along with an
   established fixed charge force field. It is found that the simulations
   quantitatively capture the temperature dependence of the viscosity as
   well as the drop in viscosity that occurs with increasing water
   content. Using mixture viscosity models, we show that the relative drop
   in viscosity with water content is actually less than that that would
   be predicted for an ideal system. This finding is at odds with the
   popular notion that small amounts of water cause an unusually large
   drop in the viscosity of ionic liquids. The simulations suggest that,
   due to preferential association of water with anions and the formation
   of water clusters, the excess molar volume is negative. This means that
   dissolved water is actually less effective at lowering the viscosity of
   these mixtures when compared to a solute obeying ideal mixing behavior.
   The use of a nonequilibrium simulation technique enables diffusive
   behavior to be observed on the time scale of the simulations, and
   standard equilibrium molecular dynamics resulted in sub-diffusive
   behavior even over 2 ns of simulation time.}},
        Address = {{1155 16TH ST, NW, WASHINGTON, DC 20036 USA}},
        Affiliation = {{Maginn, EJ (Reprint Author), Univ Notre Dame, Dept Chem \& Biomol Engn, 182 Fitzpatrick Hall, Notre Dame, IN 46556 USA. Univ Notre Dame, Dept Chem \& Biomol Engn, Notre Dame, IN 46556 USA.}},
        Author = {Kelkar, Manish S. and Maginn, Edward J.},
        Author-Email = {{ed@nd.edu}},
        Date-Added = {2009-09-29 17:07:17 -0400},
        Date-Modified = {2009-09-29 17:07:17 -0400},
        Doc-Delivery-Number = {{163VA}},
        Doi = {{10.1021/jp0686893}},
        Issn = {{1520-6106}},
        Journal = {{JOURNAL OF PHYSICAL CHEMISTRY B}},
        Journal-Iso = {{J. Phys. Chem. B}},
        Keywords-Plus = {{MOLECULAR-DYNAMICS SIMULATION; MOMENTUM IMPULSE RELAXATION; FORCE-FIELD; TRANSPORT-PROPERTIES; PHYSICAL-PROPERTIES; SIMPLE FLUID; CHLORIDE; MODEL; SALTS; ARCHITECTURE}},
        Language = {{English}},
        Month = {{MAY 10}},
        Number = {{18}},
        Number-Of-Cited-References = {{57}},
        Pages = {{4867-4876}},
        Publisher = {{AMER CHEMICAL SOC}},
        Subject-Category = {{Chemistry, Physical}},
        Times-Cited = {{35}},
        Title = {{Effect of temperature and water content on the shear viscosity of the ionic liquid 1-ethyl-3-methylimidazolium bis(trifluoromethanesulfonyl)imide as studied by atomistic simulations}},
        Type = {{Article}},
        Unique-Id = {{ISI:000246190100032}},
        Volume = {{111}},
        Year = {{2007}},
        Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp0686893%7D}}

@article{MullerPlathe:1997xw,
        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.},
        Address = {WOODBURY},
        Author = {MullerPlathe, F.},
        Cited-Reference-Count = {13},
        Date = {APR 8},
        Date-Added = {2009-09-21 16:51:21 -0400},
        Date-Modified = {2009-09-21 16:51:21 -0400},
        Document-Type = {Article},
        Isi = {ISI:A1997WR62000032},
        Isi-Document-Delivery-Number = {WR620},
        Iso-Source-Abbreviation = {J. Chem. Phys.},
        Issn = {0021-9606},
        Journal = {JOURNAL OF CHEMICAL PHYSICS},
        Language = {English},
        Month = {Apr},
        Number = {14},
        Page-Count = {4},
        Pages = {6082--6085},
        Publication-Type = {J},
        Publisher = {AMER INST PHYSICS},
        Publisher-Address = {CIRCULATION FULFILLMENT DIV, 500 SUNNYSIDE BLVD, WOODBURY, NY 11797-2999},
        Reprint-Address = {MullerPlathe, F, MAX PLANCK INST POLYMER RES, D-55128 MAINZ, GERMANY.},
        Source = {J CHEM PHYS},
        Subject-Category = {Physics, Atomic, Molecular & Chemical},
        Times-Cited = {106},
        Title = {A simple nonequilibrium molecular dynamics method for calculating the thermal conductivity},
        Volume = {106},
        Year = {1997}}

@article{Muller-Plathe:1999ek,
        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.},
        Address = {THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND},
        Author = {Muller-Plathe, F and Reith, D},
        Date-Added = {2009-09-21 16:47:07 -0400},
        Date-Modified = {2009-09-21 16:47:07 -0400},
        Isi = {000082266500004},
        Isi-Recid = {111564960},
        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},
        Journal = {Computational and Theoretical Polymer Science},
        Keywords = {viscosity; Ludwig-Soret effect; thermal conductivity; Onsager coefficents; non-equilibrium molecular dynamics},
        Number = {3-4},
        Pages = {203-209},
        Publisher = {ELSEVIER SCI LTD},
        Times-Cited = {15},
        Title = {Cause and effect reversed in non-equilibrium molecular dynamics: an easy route to transport coefficients},
        Volume = {9},
        Year = {1999},
        Bdsk-Url-1 = {http://gateway.isiknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=Alerting&SrcApp=Alerting&DestApp=WOS&DestLinkType=FullRecord;KeyUT=000082266500004}}

@article{Viscardy:2007lq,
        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.},
        Address = {CIRCULATION \& FULFILLMENT DIV, 2 HUNTINGTON QUADRANGLE, STE 1 N O 1, MELVILLE, NY 11747-4501 USA},
        Author = {Viscardy, S. and Servantie, J. and Gaspard, P.},
        Date-Added = {2009-09-21 16:37:20 -0400},
        Date-Modified = {2009-09-21 16:37:20 -0400},
        Doi = {DOI 10.1063/1.2724821},
        Isi = {000246453900035},
        Isi-Recid = {156192451},
        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},
        Journal = {Journal of Chemical Physics},
        Month = may,
        Number = {18},
        Publisher = {AMER INST PHYSICS},
        Times-Cited = {3},
        Title = {Transport and Helfand moments in the Lennard-Jones fluid. II. Thermal conductivity},
        Volume = {126},
        Year = {2007},
        Bdsk-Url-1 = {http://gateway.isiknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=Alerting&SrcApp=Alerting&DestApp=WOS&DestLinkType=FullRecord;KeyUT=000246453900035}}

@article{Viscardy:2007bh,
        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.},
        Address = {CIRCULATION \& FULFILLMENT DIV, 2 HUNTINGTON QUADRANGLE, STE 1 N O 1, MELVILLE, NY 11747-4501 USA},
        Author = {Viscardy, S. and Servantie, J. and Gaspard, P.},
        Date-Added = {2009-09-21 16:37:19 -0400},
        Date-Modified = {2009-09-21 16:37:19 -0400},
        Doi = {DOI 10.1063/1.2724820},
        Isi = {000246453900034},
        Isi-Recid = {156192449},
        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},
        Journal = {Journal of Chemical Physics},
        Month = may,
        Number = {18},
        Publisher = {AMER INST PHYSICS},
        Times-Cited = {1},
        Title = {Transport and Helfand moments in the Lennard-Jones fluid. I. Shear viscosity},
        Volume = {126},
        Year = {2007},
        Bdsk-Url-1 = {http://gateway.isiknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=Alerting&SrcApp=Alerting&DestApp=WOS&DestLinkType=FullRecord;KeyUT=000246453900034}}
Revision:	3565
Committed:	Tue Mar 9 20:37:52 2010 UTC (14 years, 5 months ago) by skuang
File size:	27758 byte(s)
Log Message:	add shearGrad plot, fix some eqn.'s