Molecular dynamic experiment

Quack M 1992 Time dependent intramolecular quantum dynamics from high resolution spectroscopy and laser chemistry Time Dependent Quantum Molecular Dynamics Experiment and Theory. Proc. NATO ARW 019/92 (NATO ASI Ser. Vol 299) ed J Broeckhove and L Lathouwers (New York Plenum) pp 293-310... 

Time-Dependent Quantum Molecular Dynamics Experiment and Theory,... 

The mean vibrational structure (structure V) is that obtained with an exposure time of the same order of magnitude as the vibrational correlation time Ty (Ty —10 s is the time scale of infrared and Raman spectroscopy ). Recently, time-averaged molecular dynamics experiments have allowed a statistical study of this type of structure. 

Figure 1. Pair-interaction distribution function of H2O from molecular dynamics experiments with p-1 g/cn at T --3 C, r2-10 C, Tj - 41 C, r4=118 C. (From Stillinger and Rahman 1974. )...

In a molecular dynamics experiment the equation of motions for each particle follows the laws of the classical mechanics, and most notably the Newton s law for each atom / in a system constituted by N atoms... 

U. Balucani, V. Tognetti, and R. Vallauri. Tow-body collision induced light scattering Comparison between a memory function approach and molecular dynamics experiments. Phys. Lett. A, 64 387-389 (1978). 

W. H. Miller, J. Chem. Phys. 97 2499 (1992). (c) W. H. Miller and T. Seideman, Cumulative and state-to-state reaction probabilities via a discrete variable representation— absorbing boundary condition Green s function, Time Dependent Quantum Molecular Dynamics Experiments and Theory (J. Broeckhove, ed., NATO ARW. (d) W. H. Miller, Accts. Chem. Res. 26 174 (1993). 

In this chapter we describe a new microscopic method of analyzing the dynamical properties of classical fluids. Our primary interest lies in the study of those time correlation functions which describe the fluctuations in fluids and which can be directly measured by neutron and light scattering or obtained from computer molecular dynamics experiments. While the discussions here deal specifically with simple fluids, such as argon, the techniques developed are also applicable to more complicated systems (see Section 7). 

Time-Dependent Quantum Molecular Dynamics Experiment and Theory (Ed. J. Broe-ckhove). Plenum Press, New York, 1992. 

Bryce JG, Spera FJ, Stein DJ (1997) Dependence of self diffiisivity on P and T in molten NaAlSi206 Comparison of laboratory and molecular dynamics experiments. Geophys Res Let 24 711-714 Bryce JG, Spera FJ, Stein DJ (1999) Pressure dependence of self-diffusion in the NaA102-Si02 system ... 

To compare the theoretical prediction with the experimental results we limit ourselves to the case of selfdiffusion since we are main ly interested in the dependence of DfrtsmV and T. We refer to Ref. 16 for the tracer s diffusion when the tracer s mass andiffer from those of the solvent. The experimental results we consider are the molecular dynamics "experiments by Alder and co-workers (17). We think that one of the reason why the Cohen and Turnbull theory was not complementely appreciated it is that in 1959 extensive hard-sphere computer experiments were not available so the theory was tested against real fluid experiments and in such a way is obvious the reason why the theory was not able to reproduce the experimental results. 

Because of the high computing power of modem computers, a molecular dynamic experiment can involve the simultaneous investigation of the motion and interaction of millions of molecules (atoms). In Section 4.2, we will leam in greater detail one of the studies in which the breaking of the contact between two small particles was observed under conditions of complete lyophilicity, allowing for a spontaneous penetration of liquid into the contact zone between the particle and the surface of the same nature. 

The next section of this chapter describes the results of significant studies by Yushchenko et al. [71-74]. These studies provided insights into the molecular nature of the Rehbinder effect and constituted the first steps toward a numerical simulation of the elementary acts of deformation and bond rupture in the lattice of a solid. The studies also dealt with the influence of adsorption on this process (Sections 1.1 and 4.2). For detailed discussions of these molecular dynamic experiments, the reader is referred to the original works and reviews [71-83]. The quantum mechanical studies of Rehbinder effect were also done by Ab-initio calculations (c-c bond cleavage) [84]. 

Within the scope of physical-chemical mechanics, various approaches are used to describe the mechanical properties of various liquid-like and solid-like bodies and materials. These include the methods of macro- and microrheology, and molecular dynamic experiments, allowing one to approach the problem at the molecular dimension. The combination of these approaches provides one with the means to analyze the properties of real disperse systems and with methods for controlling them. Special attention is devoted to the Rehbinder effect, that is, to the adsorption-related influence of the dispersion medium on the mechanical properties of solids. 

The Cl + CH4 reaction has been attracted much interest theoretically, and the effect of excitation of inner-vibrational mode of CH4 and difference of spin-orbit state of Cl atoms ( P3/2, Pi/2) on reactivity, and the distribution of internal energy of formed HCl have been studied by molecular dynamic experiments using crossed molecular beams (Yoon et al. 2002 Bechtel et al. 2004 Zhou et al. 2004 Bass et al. 2005). Many studies on quantum chemical calculations for the potential energy surface, rate constants, molecular dynamic parameters have been made, and comparisons with experiments have been discussed (Corchado et al. 2000 Troya et al. 2002 Yang et al. 2008). 

We have presented molecular dynamics experiments related to the question of assisted ion extraction, a complex recognition process which results from the interplay between non-covalent interactions between hosts, guests, accompanying ions, and two immiscible solvents. As discussed previously the microscopic results obtained at the aqueous interface are in qualitative agreement with conclusions drawn from "macroscopic experiments". 

Hansen et al. showed from molecular dynamics experiments P NMR solid state spectra are simulated. This was used to investigate the interaction between of lipid bilayers containing the antimicrobial peptides e.g. alamethicin. Close agreement was found for a range of peptides between simulation and experimental results. A comment was made on the diffusion rate of the phospholipids and the effect it has the NMR spectra. ... 

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