Modified nonequilibrium molecular dynamics for fluid flows with energy conservation

Tuckerman, Mark E.; Mundy, Christopher J.; Balasubramanian, Sundaram; Klein, Michael L.
April 1997
Journal of Chemical Physics;4/1/1997, Vol. 106 Issue 13, p5615
Academic Journal
Focuses on the nonequilibrium molecular dynamics generated by the SLLOD algorithm for fluid flow. Existence of a conserved energy for the equations of motion; View that coupling each degree of freedom in the system to a Nose-Hoover chain thermostat as a means of efficiently generating the phase space equilibrium.


Related Articles

  • Bimodality in the dynamic response of a supercoded liquid. Bhattacharyya, Sarika; Bagchi, Biman // Journal of Chemical Physics;5/1/1997, Vol. 106 Issue 17, p7262 

    Reports on findings of a theoretical study of the frequency dependent friction of a Lennard-Jones liquid by means of the mode coupling theory. Emergence and influence of the `cage effect' in the dynamic response of a supercooled liquid; Bimodality of the frequency dependent friction as the...

  • Semiempirical methodology for simulating covalently bonded materials: Application to silicon. Chen, Ai; Corrales, L. René // Journal of Chemical Physics;3/22/1996, Vol. 104 Issue 12, p4632 

    A recently introduced semiempirical methodology is used to model and simulate silicon via molecular dynamics. This approach is capable of grasping essential qualitative and quantitative features of the coupling between the electronic coordinates and the geometric structure. Properties of the...

  • Relation between the NMR data and the pseudorotational free-energy profile for oxolane. Plazinski, Wojciech; Gaweda, Karolina; Plazinska, Anita // Journal of Theoretical & Computational Chemistry;Mar2019, Vol. 18 Issue 2, pN.PAG 

    The conformation of five-membered furanose rings is a crucial issue for the structural analysis of many biologically-relevant molecules, including DNA and RNA. Oxolane can be treated as a prototypical furanose, composed only of saturated unsubstituted ring. In spite of its structural simplicity,...

  • Molecular Dynamics of Isopropyl Radicals Grafted to the Aerosil Surface. Pergushov, V. I. // Doklady Physical Chemistry;Feb2003, Vol. 388 Issue 4-6, p71 

    Investigates the molecular dynamics of isopropyl radicals grafted to the aerosil surface. Reaction of acetone molecules from the gas phase with silyl radicals; Theory of electron spin magnetic relaxation; Hyperfine coupling constants; Alternation of hyperfine structure lines.

  • An adaptive FE�MD model coupling approach. Shan, Wenzhe; Nackenhorst, Udo // Computational Mechanics;Sep2010, Vol. 46 Issue 4, p577 

    This contribution introduces an adaptively coupled finite element (FE)�molecular dynamics (MD) model based on the Quasicontinuum (QC) method. The idea for obtaining constitutive laws from the underlying lattice structure (local QC model) will be discussed in detail. The outline of the...

  • Control of the adiabatic electronic state in ab initio molecular dynamics. Fois, Ettore S.; Penman, James I.; Madden, Paul A. // Journal of Chemical Physics;4/15/1993, Vol. 98 Issue 8, p6361 

    The problem of keeping the electronic state at its adiabatic value in the course of ab initio molecular dynamics runs with the Car–Parrinello method is discussed. Attention is focused on the difficulties which arise when chemical bonds are broken and formed in the course of the atomic...

  • Contact effects on electronic transport in donor-bridge-acceptor complexes interacting with a thermal bath. Volkovich, Roie; Peskin, Uri // Journal of Chemical Physics;12/28/2006, Vol. 125 Issue 24, p244505 

    A model for electron transfer in donor-bridge-acceptor complexes with electronic coupling to nuclear bridge modes is studied using the Redfield formulation. We demonstrate that the transport mechanism through the molecular bridge is controlled by the location of the electronic-nuclear coupling...

  • Prediction of nitroxide hyperfine coupling constants in solution from combined nanosecond scale simulations and quantum computations. Houriez, Céline; Ferré, Nicolas; Masella, Michel; Siri, Didier // Journal of Chemical Physics;6/28/2008, Vol. 128 Issue 24, p244504 

    We present a combined theoretical approach based on analyzing molecular dynamics trajectories (at the nanosecond scale) generated by use of classical polarizable force fields and on quantum calculations to compute averaged hyperfine coupling constants. That method is used to estimate the...

  • The Ne–N2 potential energy surface from high-resolution total differential scattering experiments and a close-coupling and infinite-order-sudden analysis. Beneventi, L.; Casavecchia, P.; Vecchiocattivi, F.; Volpi, G. G.; Lemoine, D.; Alexander, M. H. // Journal of Chemical Physics;9/15/1988, Vol. 89 Issue 6, p3505 

    High-resolution crossed molecular beam measurements of the total differential cross section (DCS) for the scattering of Ne by N2 at a collision energy of E=75.8 meV are reported. Strongly quenched diffraction oscillations superimposed on the falloff of the main rainbow structure are clearly...


Read the Article


Sorry, but this item is not currently available from your library.

Try another library?
Sign out of this library

Other Topics