Nonequilibrium molecular

Hoover W G, Ladd A J C and Moran B 1982 High strain rate plastic flow studied via nonequilibrium molecular dynamics Phys. Rev.L 48 1818-20... 

Ciccotti G and Ferrario M 1998 Constrained and nonequilibrium molecular dynamics Classical and Quantum Dynamics In Condensed Phase Simulations ed B J Berne, G Ciccotti and D F Coker (Singapore World Scientific) pp 157-77... 

Holian B L and Lomdahl P S 1998 Plasticity induced by shockwaves in nonequilibrium molecular-dynamics simulations Soienoe 280 2085-8... 

Molecular dynamics, in contrast to MC simulations, is a typical model in which hydrodynamic effects are incorporated in the behavior of polymer solutions and may be properly accounted for. In the so-called nonequilibrium molecular dynamics method [54], Newton s equations of a (classical) many-particle problem are iteratively solved whereby quantities of both macroscopic and microscopic interest are expressed in terms of the configurational quantities such as the space coordinates or velocities of all particles. In addition, shear flow may be imposed by the homogeneous shear flow algorithm of Evans [56]. 

Nonequilibrium molecular dynamics simulations provide another approach for viscosity predictions. This approach as well as equilibrium molecular dynamics was reviewed. 

Evans and Baranyai [51, 52] have explored what they describe as a nonlinear generalization of Prigogine s principle of minimum entropy production. In their theory the rate of (first) entropy production is equated to the rate of phase space compression. Since phase space is incompressible under Hamilton s equations of motion, which all real systems obey, the compression of phase space that occurs in nonequilibrium molecular dynamics (NEMD) simulations is purely an artifact of the non-Hamiltonian equations of motion that arise in implementing the Evans-Hoover thermostat [53, 54]. (See Section VIIIC for a critical discussion of the NEMD method.) While the NEMD method is a valid simulation approach in the linear regime, the phase space compression induced by the thermostat awaits physical interpretation even if it does turn out to be related to the rate of first entropy production, then the hurdle posed by Question (3) remains to be surmounted. 

Perhaps the most common computer simulation method for nonequilibrium systems is the nonequilibrium molecular dynamics (NEMD) method [53, 88]. This typically consists of Hamilton s equations of motion augmented with an artificial force designed to mimic particular nonequilibrium fluxes, and a constraint force or thermostat designed to keep the kinetic energy or temperature constant. Here is given a brief derivation and critique of the main elements of that method. 

Monte Carlo heat flow simulation, nonequilibrium molecular dynamics, 73-74, 77-81 multiparticle collision dynamics hydrodynamic equations, 105-107 macroscopic laws and transport coefficients, 102-104 single-particle friction and diffusion, 114-118... 

Gaussian approximation, 61 Monte Carlo simulations, 67-81 dynamics, 75-81 Metropolis algorithms, 70-71 nonequilibrium molecular dynamics, 71-74 structure profiles, 74-75 system details, 67-70... 

Monte Carlo heat flow simulation, 67-70 nonequilibrium molecular dynamics, 75-81 multiparticle collision dynamics ... 

Nonequilibrium molecular dynamics (NEMD) Monte Carlo heat flow simulation, 71-74 theoretical background, 6 Nonequilibrium probability, time-dependent mechanical work, 51-53 Nonequilibrium quantum statistical mechanics, 57-58... 

Periodic boundary conditions, Monte Carlo heat flow simulation, nonequilibrium molecular dynamics, 79—81 Periodic-orbit dividing surface (PODS) geometric transition state theory, 196-201 transition state trajectory, 202-213 Perturbation theory, transition state trajectory, deterministically moving manifolds, 224-228... 

Galperin M, Ratner MA, Nitzan A (2009) Raman scattering from nonequilibrium molecular conduction junctions. Nano Lett 9(2) 758-762... 

Den Otter, W. K. and Briels, W. J. (2003). The bending rigidity of an amphiphilic bilayer from equilibrium and nonequilibrium molecular dynamics, J. Chem. Phys., 118, 4712-4720. 

Klein, in Reviews in Computational Chemistry, K. B. Lipkowitz and D. B. Boyd, Eds., Wiley, New York, 2000, pp. 291—397. Nonequilibrium Molecular Dynamics. 

Particle Dynamics A Useful Thermostat for Equilibrium and Nonequilibrium Molecular Dynamics Simulations. 

Christopher J. Mundy, Sundaram Balasubramanian, Ken Bagchi, Mark E. Tuckerman, Glenn J. Martyna, and Michael L. Klein, Nonequilibrium Molecular Dynamics. 

From this, the velocities of particles flowing near the wall can be characterized. However, the absorption parameter a must be determined empirically. Sokhan et al. [48, 63] used this model in nonequilibrium molecular dynamics simulations to describe boundary conditions for fluid flow in carbon nanopores and nanotubes under Poiseuille flow. The authors found slip length of 3nm for the nanopores [48] and 4-8 nm for the nanotubes [63]. However, in the first case, a single factor [4] was used to model fluid-solid interactions, whereas in the second, a many-body potential was used, which, while it may be more accurate, is significantly more computationally intensive. 

Peter Kusalik took up an appointment at Dalhousie University in 1989 and developed a research program focused on computer simulation studies of molecular liquids, solids, and solutions. As well as standard simulation approaches, he has explored nonequilibrium molecular dynamics techniques and applied field simulations, the development of new models and methodologies being one aim of his research. A common focus throughout his work has been the examination of the interplay between microscopic structure and dynamics in condensed matter and their relationship to bulk properties. 

Nonequilibrium molecular dynamics simulations show that the assumption of local equilibrium in a column with heat and mass transfer is acceptable. The dissipation function in a binary distillation is (Ratkje et al., 1995 Sauar etal., 1997)... 

Neural networks, 16 Nonequilibrium molecular dynamics, 14 Nonlinear dynamics, 10... 

It should be mentionned that the result of q-dependent chain orientation in shear was also found by nonequilibrium molecular dynamics (NEMD) simulations by Kroger et al [32], The increasing power of computational techniques will surely result in increased accuracy and usefulness of this type of numerical simulation. 

Transport coefficients of molecular model systems can be calculated by two methods [8] Equilibrium Green-Kubo (GK) methods where one evaluates the GK-relation for the transport coefficient in question by performing an equilibrium molecular dynamics (EMD) simulation and Nonequilibrium molecular dynamics (NEMD) methods. In the latter case one couples the system to a fictitious mechanical field. The algebraical expression for the field is chosen in such a way that the currents driven by the field are the same as the currents driven by real Navier-Stokes forces such as temperature gradients, chemical potential gradients or velocity gradients. By applying linear response theory one can prove that the zero field limit of the ratio of the current and the field is equal to the transport coefficient in question. 

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