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@article{ISI:000207079300006,
  Abstract =     {Non-equilibrium Molecular Dynamics Simulation
                  methods have been used to study the ability of
                  Embedded Atom Method models of the metals copper and
                  gold to reproduce the equilibrium and
                  non-equilibrium behavior of metals at a stationary
                  and at a moving solid/liquid interface. The
                  equilibrium solid/vapor interface was shown to
                  display a simple termination of the bulk until the
                  temperature of the solid reaches approximate to 90\%
                  of the bulk melting point. At and above such
                  temperatures the systems exhibit a surface
                  disodering known as surface melting. Non-equilibrium
                  simulations emulating the action of a picosecond
                  laser on the metal were performed to determine the
                  regrowth velocity. For copper, the action of a 20 ps
                  laser with an absorbed energy of 2-5 mJ/cm(2)
                  produced a regrowth velocity of 83-100 m/s, in
                  reasonable agreement with the value obtained by
                  experiment (>60 m/s). For gold, similar conditions
                  produced a slower regrowth velocity of 63 m/s at an
                  absorbed energy of 5 mJ/cm(2). This is almost a
                  factor of two too low in comparison to experiment
                  (>100 m/s). The regrowth velocities of the metals
                  seems unexpectedly close to experiment considering
                  that the free-electron contribution is ignored in
                  the Embeeded Atom Method models used.},
  Address =      {4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN,
                  OXON, ENGLAND},
  Affiliation =  {Clancy, P (Reprint Author), Cornell Univ, Sch Chem
                  Engn, Ithaca, NY 14853 USA. {[}Richardson, Clifton
                  F.; Clancy, Paulette] Cornell Univ, Sch Chem Engn,
                  Ithaca, NY 14853 USA.},
  Author =       {Richardson, Clifton F. and Clancy, Paulette},
  Date-Added =   {2010-04-07 11:24:36 -0400},
  Date-Modified ={2010-04-07 11:24:36 -0400},
  Doc-Delivery-Number ={V04SY},
  Issn =         {0892-7022},
  Journal =      {MOLECULAR SIMULATION},
  Journal-Iso =  {Mol. Simul.},
  Keywords =     {Non-equilibrium computer simulation; molecular
                  dynamics; crystal growth; Embedded Atom Method
                  models of metals},
  Language =     {English},
  Number =       {5-6},
  Number-Of-Cited-References ={36},
  Pages =        {335-355},
  Publisher =    {TAYLOR \& FRANCIS LTD},
  Subject-Category ={Chemistry, Physical; Physics, Atomic, Molecular
                  \& Chemical},
  Times-Cited =  {7},
  Title =        {PICOSECOND LASER PROCESSING OF COPPER AND GOLD: A
                  COMPUTER SIMULATION STUDY},
  Type =         {Article},
  Unique-Id =    {ISI:000207079300006},
  Volume =       {7},
  Year =         {1991}
}

@article{ISI:000167766600035,
  Abstract =     {Molecular dynamics simulations are used to
                  investigate the separation of water films adjacent
                  to a hot metal surface. The simulations clearly show
                  that the water layers nearest the surface overheat
                  and undergo explosive boiling. For thick films, the
                  expansion of the vaporized molecules near the
                  surface forces the outer water layers to move away
                  from the surface. These results are of interest for
                  mass spectrometry of biological molecules, steam
                  cleaning of surfaces, and medical procedures.},
  Address =      {1155 16TH ST, NW, WASHINGTON, DC 20036 USA},
  Affiliation =  {Garrison, BJ (Reprint Author), Penn State Univ,
                  Dept Chem, University Pk, PA 16802 USA. Penn State
                  Univ, Dept Chem, University Pk, PA 16802 USA. Penn
                  State Univ, Inst Mat Res, University Pk, PA 16802
                  USA. Univ Virginia, Dept Mat Sci \& Engn,
                  Charlottesville, VA 22903 USA.},
  Author =       {Dou, YS and Zhigilei, LV and Winograd, N and
                  Garrison, BJ},
  Date-Added =   {2010-03-11 15:32:14 -0500},
  Date-Modified ={2010-03-11 15:32:14 -0500},
  Doc-Delivery-Number ={416ED},
  Issn =         {1089-5639},
  Journal =      {J. Phys. Chem. A},
  Journal-Iso =  {J. Phys. Chem. A},
  Keywords-Plus ={MOLECULAR-DYNAMICS SIMULATIONS; ASSISTED
                  LASER-DESORPTION; FROZEN AQUEOUS-SOLUTIONS;
                  COMPUTER-SIMULATION; ORGANIC-SOLIDS; VELOCITY
                  DISTRIBUTIONS; PARTICLE BOMBARDMENT;
                  MASS-SPECTROMETRY; PHASE EXPLOSION; LIQUID WATER},
  Language =     {English},
  Month =        {MAR 29},
  Number =       {12},
  Number-Of-Cited-References ={65},
  Pages =        {2748-2755},
  Publisher =    {AMER CHEMICAL SOC},
  Subject-Category ={Chemistry, Physical; Physics, Atomic, Molecular
                  \& Chemical},
  Times-Cited =  {66},
  Title =        {Explosive boiling of water films adjacent to heated
                  surfaces: A microscopic description},
  Type =         {Article},
  Unique-Id =    {ISI:000167766600035},
  Volume =       {105},
  Year =         {2001}
}

@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 =      {J. Chem. Phys.},
  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}
}

@article{Clancy:1992,
  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, C.~F. and Clancy, P},
  Date-Added =   {2010-01-12 16:17:33 -0500},
  Date-Modified ={2010-04-08 17:18:25 -0400},
  Doc-Delivery-Number ={HX378},
  Issn =         {0163-1829},
  Journal =      {Phys. Rev. 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 =      {J. Chem. Phys.},
  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
                  M\"{u}ller-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 =      {J. Phys. Chem. 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 =      {Phys. Rev. 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.},
  Address =      {111 RIVER ST, HOBOKEN, NJ 07030 USA},
  Author =       {Meineke, M. A. and Vardeman, C. F. and Lin, T and Fennell,
                  CJ and Gezelter, J. D.},
  Date-Added =   {2009-10-01 18:43:03 -0400},
  Date-Modified ={2010-04-13 09:11:16 -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 =      {J. Comp. Chem.},
  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},
  Bdsk-Url-2 =   {http://dx.doi.org/10.1002/jcc.20161}
}

@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 =       {M\"{u}ller-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 =      {Phys. Rev. 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 =      {J. Phys. Chem. 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},
  Bdsk-Url-2 =   {http://dx.doi.org/10.1021/jp0686893}
}

@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 =       {M\"{u}ller-Plathe, 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 =      {J. Chem. Phys.},
  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 =       {M\"{u}ller-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 =      {J. Chem. Phys.},
  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},
  Bdsk-Url-2 =   {http://dx.doi.org/10.1063/1.2724821}
}

@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 =      {J. Chem. Phys.},
  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},
  Bdsk-Url-2 =   {http://dx.doi.org/10.1063/1.2724820}
}

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