Molecular statics

The objective of this work is to conduct molecular statics calculations of the core structure and the Peierls stresses of various dislocations in NiAl, using a recently developed embedded... 

Dislocation core structures of (100), (110) and (111) dislocations in NiAl have been studied by molecular statics calculations using a new many-body embedded atom potential. They... 

Felmy, A.R. Rustad, J.R. (1998) Molecular statics calculations of proton binding to goethite surfaces Thermodynamic modeling of the surface charging and protonation of goethite in aqueous solution. Geochim. Cosmochim. Acta 62 25—31... 

Chem. Soc. Faraday Trans. I. 71 1623-1630 Rustad, J.R. Felmy A.R. Hay, B.P. (1996) Molecular statics calculations for iron oxide and oxyhydroxide minerals Toward a flexible model of the reactive mineral-water interface. Geochim. Cosmochim. Acta 60 1553—1562 Ryan, J.N. Gschwend, P.M. (1991) Extraction of iron oxides from sediments using reductive dissolution by titanium(III). Clays Clay Min. 39 509-518... 

Table 1 Molecular static isotropic polarizabilities a obtained with the LDA, BP and SAOP potentials and with the accurate vxc (see [17])...

The EAM and MEAM potentials once determined from electronics principles calculations [178] have been used to reproduce physical properties of many metals, defects, and impurities. For example, EAM molecular statics, molecular dynamics, and Monte Carlo simulations were performed on hydrogen embrittlement effects on dislocation motion and plasticity [46,179-181]. These potentials have been used to analyze plasticity [74,144,145,148-150,182,183], cracks and fracture [117,184], and fatigue [119, 120, 185, 186]. 

Key words Impurity exciton, electroabsorption spectra, molecular static method, vibrational density of states, recursion method... 

The lattice relaxation near the impurities was calculated on the basis of the molecular static method. The crystal with the impurity was dividing into regions an inner region 1 and an outer region 2+3 (see Fig. 2). The energy of the static lattice of this system can be written as ... 

Molecular statics calculations by Buldum and Cfraci [71] support the hypothesis that the observed lock-in orientations are directly related to commensurate registry, and the particular set of commensurate orientations is determined by the CNT chirality (the wrapping orientation of the outer graphene sheet of the CNT). Thus the friction experiments provide a novel method for measuring the nanotube chirality. Large multiwall CNTs of different... 

Rustad, J.R., A.R. Felmy, and B.P. Hay. 1996a. Molecular statics calculations for iron oxide and hydroxide minerals Toward a flexible model of the reactive mineral-water interface. Geochim. Cosmochim. Acta 60 1553-1562. 

Fig. 5. The activation energy for bond rotation for the (5.5) tube computed by the ab initio multigrid method. The corresponding values obtained by molecular statics using the classical Tersoff-Brenner potential are also shown. Note that while the qualitative trends are similar between the two approaches, there are substantial quantitative differences.

Table 1. Parameters for the molecular statics model of the magnetite surface.

Rustad JR, Felmy AR (2000d) Molecular statics calculations of acid/base reactions on magnetite (001). In Interfacial Processes Theory and Experiment. Halley JW (ed), American Chemical Society Proceedings, in press... 

Rustad JR, Felmy AR, Hay BP (1996b) Molecular statics calculation of proton binding to goethite surfaces A new approach to estimation of stability constants for multisite surface complexation models. Geochim Cosmochim Acta 60 1563-1576... 

In the absence of significant molecular motion the spectra can be calculated simply as a powder-like super-imposition of the individual molecular static lines of Lorentzian shape from all over the sample. These lines are then positioned into the spectrum according to Eq. (5) as in Ref. [6j. To include also dynamic effects, such as fluctuations of molecular long axes (defining the scalar order parameter S and the director n) and translational molecular diffusion, it is convenient to use a semi-classical approach with the time-dependent deuteron spin Hamiltonian [25] where the H NMR line shape I cj) is calculated as the Fourier transform of... 

For a qualitative estimation of the radial vacancy concentration profile, we need the corresponding dependence on the system s energy. To find Ey (r), the model in atomic scale was used, which allows us to place the vacancy into the given site and to determine the system s energy directly through atomic interactions. Since the system has free surfaces, it is correct to determine the energy after the system s relaxation. For comparison, we treated a nanoshell both without (all atoms in the sites of an ideal lattice) and with relaxation (after the system has reached equilibrium by the method of molecular statics (MS)). 

Figure 7.10 Dependence of Ev r) without relaxation (rigid lattice) and after relaxation (by molecular statics) of the system 2-5.5 . The dashed line corresponds to the rigid lattice case. The solid line is an approximation...

Molecular Statics. Lattice Dynamics. Molecular Dynamics. Monte Carlo... 

S. Chandrasekhar and N. V. Madhusudana, Molecular Statical Theory of Nematic Liquid Crystals, Acta Cryst., Vol. A27, p. 303 (1971). 

Molecular mechanics logically encompasses molecular statics, kinematics and dynamics. It is therefore proposed to restrict the use of the term to situations where it is the intention to denote the entire region of mechanics. Molecular statics is the appropriate expression to substitute for the illogical use of molecular mechanics. ... 

Figure 10 (A) Average coordination number of six different metai nanoparticies and (B) their average Young s moduius E with respect to the value of the bulk as obtained from molecular statics simulations. Armstrong and Peukert (2012), with kind permission from Springer Science and Business Media.

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