Mayer force field

Oxides (Si02, Ge02 and NS2) have been simulated on much larger systems (800-3000 atoms) from MD simulations using a classical Born-Mayer force field of the form ... 

We will use the shorthand term force field to mean a set of analytic equations that approximate the energetic interactions among atoms in a system. These interactions take many forms, from strong forces characteristic of covalent bonds to weaker forces representative of Van der Waals interactions. The origins of the current force fields used to simulate room temperature ionic liquids can be found in earlier works on alkali halides. The most widely used functional form is that due to the work of Huggins and Mayer [103]... 

Another commonly used and more physically grounded van der Waals function form is the Buckingham potential [94, 95], as is included with the MM2 and MM3 force fields [96, 97]. It consists of a physically appealing repulsion term, known as the Bom-Mayer exponential function (AR = and an attractive... 

The earlier contributors to this symposium have outlined the basic theory of the interpretation of the effects of isotopic substitution on reaction rates originally developed independently by Bigeleisen and Mayer (2) and Melander. ( ) They showed that it is the geometrical structure, nuclear masses and, most importantly, the vibrational force fields of initial and transition states that determine the magnitude of isotope effects on reaction rates. 

Where is the force acting on the i-th atom or particle at time t and is obtained as the negative gradient of the interaction potential U, m. is the atomic mass and the atomic position. The interaction potentials together with their parameters, describe how the particles in a system interact with each other (so-called force field). Force field may be obtained by quantum method (e g., Ab initio), empirical method (e g., Lennard-Jones, Mores, and Bom-Mayer) or quantum-empirical method (e.g., embedded atom model, glue model, bond order potential). 

A. Poghossian, M.H. Abouzar, F. Amberger, D. Mayer, Y. Han, S. Ingebrandt, A. Offenhauser, and M.J. Schoning, Field-effect sensors with charged macromolecules characterisation by capacitance—voltage, constant capacitance, impedance spectroscopy and atomic-force microscopy methods. Biosens. Bioelectron. 22, 2100-2107 (2007). 

The remainder of Section I is devoted to a rather brief review of earlier work in the field in order to gain a little perspective. In Sections II to IV the basic results of the cluster method are derived. In Section V a very brief account of the application of the formal equations to some systems with short-range forces is given. Section VI is devoted to a review of the application to systems with Coulomb forces between defects, where the cluster formalism is particularly advantageous for bringing the discussion to the level of modern ionic-solution theory.86 Finally, in Section VII a brief account is given of Mayer s formalism for lattice defects69 since it is in certain respects complementary to that principally discussed here. We would like to emphasize that the material in Sections V and VI is illustrative of the method. This is not meant to be an exhaustive review of results obtainable. 

Wirtsch, Mayer, G., Stahl, W., Model for Mechanical Separation of Liquid in a Field of Centrifugal Force, Mineral Processing, 11 619-627... 

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