Lattice molecular dynamics

The present account of the computational techniques will be brief since comprehensive reviews are given elsewhere.In general, three classes of techniques have been employed in the study of solid state ionic materials atomistic (static lattice), molecular dynamics (MD) and ab initio quantum mechanical methods. 

J.C. Li J. Tomkinson (1999). In Molecular Dynamics -from Classical to Quantum Methods, (Ed.) P.B. Balbuena, J.M. Seminario (Elsevier Scientific) Theo. Comp. Chem., 7, 471-532. Interpretation of inelastic neutron scattering spectra for water ice, by lattice molecular dynamics. 

Rc This deviation has been observed by multiple researchers, using off-lattice molecular dynamics methods and the S-BFM. In the case of S-BFM, the deviation is independent of equilibration method. Suzuki et al. (2009) presented an alternate expression for the free energy due to the catenation constraint as... 

Lattice Molecular Dynamics Applied to Minerals Surfaces... 

Particle-based simulation techniques include atomistic MD and coarse-grained molecular dynamics (CG-MD). Accelerated dynamics methods, such as hyperdynamics and replica exchange molecular dynamics (REMD), are very promising for circumventing the timescale problem characteristic of atomistic simulations. Structure and dynamics at the mesoscale level can be described within the framework of coarse-grained particle-based models using such methods as stochastic dynamics (SD), dissipative particle dynamics (DPD), smoothed-particle hydrodynamics (SPH), lattice molecular dynamics (LMD), lattice Boltzmann method (IBM), multiparticle collision dynamics (MPCD), and event-driven molecular dynamics (EDMD), also referred to as collision-driven molecular dynamics or discrete molecular dynamics (DMD). 

The beauty of LGA is their simplicity. A lattice gas is an attempt to define the simplest system of interacting paitides on a lattice, whose collisions conserve mass and momentum, and thus whose behavior can be expected to obey the Navie-Stokes equations. The intent here is not to start with the continuum equations and discretize them, but rather to start with a fundamentally discrete system of partides, and make them interact in such a way that the Navier-Stokes equations are emergent, just as they are for natural fluids. That is, LGA, like continuous EDMD, are a particulate simulation of the physical system under study, rather than the numerical solution of hydrodynamic PDEs. These modds range from purdy discrete lattice molecular dynamics to the highly dabo-... 

In addition to real experiments, off-lattice molecular dynamics computer simulations [2] were run to get a deeper understanding of the experimental results. The values of the aggregation parameters used in the simulations are given in Table 1. 

---