Molecular dynamics condensation

Alavi A 1996 Path integrals and ab initio molecular dynamics Monte Carlo and Molecular Dynamics of Condensed Matter Systems ed K Binder and G Ciccotti (Bologna SIF)... 

Radiation probes such as neutrons, x-rays and visible light are used to see the structure of physical systems tlirough elastic scattering experunents. Inelastic scattering experiments measure both the structural and dynamical correlations that exist in a physical system. For a system which is in thennodynamic equilibrium, the molecular dynamics create spatio-temporal correlations which are the manifestation of themial fluctuations around the equilibrium state. For a condensed phase system, dynamical correlations are intimately linked to its structure. For systems in equilibrium, linear response tiieory is an appropriate framework to use to inquire on the spatio-temporal correlations resulting from thennodynamic fluctuations. Appropriate response and correlation functions emerge naturally in this framework, and the role of theory is to understand these correlation fiinctions from first principles. This is the subject of section A3.3.2. 

Wang W, Nelson K A, Xiao L and Coker D F 1994 Molecular dynamics simulation studies of solvent cage effects on photodissociation in condensed phases J. Chem. Phys. 101 9663-71... 

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... 

The scope of this section restricts the discussion. One omitted topic is the collision and interaction of molecules with surfaces (see [20, 21] and section A3.9). This topic coimects quantum molecular dynamics in gas and condensed phases. Depending on the time scales of the interaction of a molecule witli a surface, the... 

The most important molecular interactions of all are those that take place in liquid water. For many years, chemists have worked to model liquid water, using molecular dynamics and Monte Carlo simulations. Until relatively recently, however, all such work was done using effective potentials [4T], designed to reproduce the condensed-phase properties but with no serious claim to represent the tme interactions between a pair of water molecules. 

Bash, P.A., Field, M.J.,Karplus, M. Free energy perturbation method for chemical reactions in the condensed phase A dynamical approach baaed on a combined quantum and molecular dynamics potential. J. Am. Chem. Soc. 109 (1987) 8092-8094. 

Mark E. Tuckerman, Glenn J. Martyna, and Bruce J. Berne. Molecular dynamics algorithm for condensed systems with multiple time scales. J. Chem. Phys., 93(2) 1287-1291, Jul. 1990. 

Tuckerman, M., Martyna, G. J., Berne, J. Molecular Dynamics Algorithm for Condensed Systems with Multiple Time Scales. J. Chem. Phys. 93 (1990) 1287-1291... 

The first molecular dynamics simulation of a condensed phase system was performed by Alder and Wainwright in 1957 using a hard-sphere model [Alder and Wainwright 1957]. In this model, the spheres move at constant velocity in straight lines between collisions. All collisions are perfectly elastic and occur when the separation between the centres of... 

Statistical mechanics computations are often tacked onto the end of ah initio vibrational frequency calculations for gas-phase properties at low pressure. For condensed-phase properties, often molecular dynamics or Monte Carlo calculations are necessary in order to obtain statistical data. The following are the principles that make this possible. 

For recent reviews on molecular dynamics simulations of amphiphilic systems, see D. J. Tobias, K. Tu, M. L. Klein. In K. Binder, G. Ciccotti, eds. Monte Carlo and Molecular Dynamics of Condensed Matter Systems. Bologna SIF, 1996, pp. 327-344. S. Bandyapadhyay, M. Tarek, M. L. Klein. Curr Opin Coll Interf Sci 3-.242-146, 1998. 

Chui, Y.H., Grodiola, G., Snook, l.K. and Russo, S.P. (2007) Molecular dynamics investigation of the structural and thermodynamic properties of gold nanodusters of different morphologies. Physical Review B - Condensed Matter, 75, 033404-1-033404-4. 

KirchhofF, F., Mehl, M.J., Papanicolaou, N.I., Papaconstantopoulos, D.A. and Khan, F.S. (2001) Dynamical properties of Au from tight-binding molecular-dynamics simulations. Physical Review B -Condensed Matter, 63,195101-1-195101-7. 

Soule de Bas, B., Ford, M.J. and Cortie, M.B. (2006) Melting in small gold clusters a Density Functional molecular dynamics study. Journal of Physics -Condensed Matter, 18, 55-74. 

Binder K, Ciccotti G (eds) (1996) Monte Carlo and molecular dynamics of condensed matter. Societa Italiana di Fisica, Bologna... 

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