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ReaxFF
ReaxFF (for “reactive force field”) is a bond order-based force field developed by Adri van Duin, William A. Goddard, III, and co-workers at the California Institute of Technology. One of its applications is molecular dynamics Molecular dynamics (MD) is a computer simulation method for analyzing the physical movements of atoms and molecules. The atoms and molecules are allowed to interact for a fixed period of time, giving a view of the dynamic "evolution" of th ... simulations. Whereas traditional force fields are unable to model chemical reactions because of the requirement of breaking and forming bonds (a force field's functional form depends on having all bonds defined explicitly), ReaxFF eschews explicit bonds in favor of bond orders, which allows for continuous bond formation/breaking. ReaxFF aims to be as general as possible and has been parameterized and tested for hydrocarbon reactions, alkoxysilane gelation, transition-metal-catalyzed nanotube formation, an ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Force Field (chemistry)
In the context of chemistry and molecular modelling, a force field is a computational method that is used to estimate the forces between atoms within molecules and also between molecules. More precisely, the force field refers to the functional form and parameter sets used to calculate the potential energy of a system of atoms or coarse-grained particles in molecular mechanics, molecular dynamics, or Monte Carlo simulations. The parameters for a chosen energy function may be derived from experiments in physics and chemistry, calculations in quantum mechanics, or both. Force fields are interatomic potentials and utilize the same concept as force fields in classical physics, with the difference that the force field parameters in chemistry describe the energy landscape, from which the acting forces on every particle are derived as a gradient of the potential energy with respect to the particle coordinates. ''All-atom'' force fields provide parameters for every type of ato ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Bond Order Potential
Bond order potential is a class of empirical (analytical) interatomic potentials which is used in molecular dynamics and molecular statics simulations. Examples include the Tersoff potential, the EDIP potential, the Brenner potential, the Finnis–Sinclair potentials, ReaxFF, and the second-moment tight-binding potentials. They have the advantage over conventional molecular mechanics force fields in that they can, with the same parameters, describe several different bonding states of an atom, and thus to some extent may be able to describe chemical reactions correctly. The potentials were developed partly independently of each other, but share the common idea that the strength of a chemical bond depends on the bonding environment, including the number of bonds and possibly also angles and bond lengths. It is based on the Linus Pauling bond order concept and can be written in the form : V_(r_) = V_\mathrm(r_) + b_ V_\mathrm(r_) This means that the potential is written as a ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Molecular Dynamics
Molecular dynamics (MD) is a computer simulation method for analyzing the physical movements of atoms and molecules. The atoms and molecules are allowed to interact for a fixed period of time, giving a view of the dynamic "evolution" of the system. In the most common version, the trajectories of atoms and molecules are determined by numerically solving Newton's equations of motion for a system of interacting particles, where forces between the particles and their potential energies are often calculated using interatomic potentials or molecular mechanical force fields. The method is applied mostly in chemical physics, materials science, and biophysics. Because molecular systems typically consist of a vast number of particles, it is impossible to determine the properties of such complex systems analytically; MD simulation circumvents this problem by using numerical methods. However, long MD simulations are mathematically ill-conditioned, generating cumulative err ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
William A
William is a masculine given name of Norman French origin.Hanks, Hardcastle and Hodges, ''Oxford Dictionary of First Names'', Oxford University Press, 2nd edition, , p. 276. It became very popular in the English language after the Norman conquest of England in 1066,All Things William"Meaning & Origin of the Name"/ref> and remained so throughout the Middle Ages and into the modern era. It is sometimes abbreviated "Wm." Shortened familiar versions in English include Will, Wills, Willy, Willie, Liam, Bill, and Billy. A common Irish form is Liam. Scottish diminutives include Wull, Willie or Wullie (as in Oor Wullie or the play ''Douglas''). Female forms are Willa, Willemina, Wilma and Wilhelmina. Etymology William is related to the German given name ''Wilhelm''. Both ultimately descend from Proto-Germanic ''*Wiljahelmaz'', with a direct cognate also in the Old Norse name ''Vilhjalmr'' and a West Germanic borrowing into Medieval Latin ''Willelmus''. The Proto-Germani ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
California Institute Of Technology
The California Institute of Technology (branded as Caltech or CIT)The university itself only spells its short form as "Caltech"; the institution considers other spellings such a"Cal Tech" and "CalTech" incorrect. The institute is also occasionally referred to as "CIT", most notably in its alma mater, but this is uncommon. is a private university, private research university in Pasadena, California. Caltech is ranked among the best and most selective academic institutions in the world, and with an enrollment of approximately 2400 students (acceptance rate of only 5.7%), it is one of the world's most selective universities. The university is known for its strength in science and engineering, and is among a small group of Institute of Technology (United States), institutes of technology in the United States which is primarily devoted to the instruction of pure and applied sciences. The institution was founded as a preparatory and vocational school by Amos G. Throop in 1891 and began ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Density Functional Theory
Density-functional theory (DFT) is a computational quantum mechanical modelling method used in physics, chemistry and materials science to investigate the electronic structure (or nuclear structure) (principally the ground state) of many-body systems, in particular atoms, molecules, and the condensed phases. Using this theory, the properties of a many-electron system can be determined by using functionals, i.e. functions of another function. In the case of DFT, these are functionals of the spatially dependent electron density. DFT is among the most popular and versatile methods available in condensed-matter physics, computational physics, and computational chemistry. DFT has been very popular for calculations in solid-state physics since the 1970s. However, DFT was not considered accurate enough for calculations in quantum chemistry until the 1990s, when the approximations used in the theory were greatly refined to better model the exchange and correlation interactio ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Global Optimization
Global optimization is a branch of applied mathematics and numerical analysis that attempts to find the global minima or maxima of a function or a set of functions on a given set. It is usually described as a minimization problem because the maximization of the real-valued function g(x) is equivalent to the minimization of the function f(x):=(-1)\cdot g(x). Given a possibly nonlinear and non-convex continuous function f:\Omega\subset\mathbb^n\to\mathbb with the global minima f^* and the set of all global minimizers X^* in \Omega, the standard minimization problem can be given as :\min_f(x), that is, finding f^* and a global minimizer in X^*; where \Omega is a (not necessarily convex) compact set defined by inequalities g_i(x)\geqslant0, i=1,\ldots,r. Global optimization is distinguished from local optimization by its focus on finding the minimum or maximum over the given set, as opposed to finding ''local'' minima or maxima. Finding an arbitrary local minimum is relatively str ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
The Journal Of Physical Chemistry A
''The Journal of Physical Chemistry A'' is a scientific journal which reports research on the chemistry of molecules - including their dynamics, spectroscopy, kinetics, structure, bonding, and quantum chemistry. It is published weekly by the American Chemical Society. Before 1997 the title was simply ''Journal of Physical Chemistry''. Owing to the ever-growing amount of research in the area, in 1997 the journal was split into ''Journal of Physical Chemistry A'' (molecular theoretical and experimental physical chemistry) and '' The Journal of Physical Chemistry B'' (solid state, soft matter, liquids, etc.). Beginning in 2007, the latter underwent a further split, with '' The Journal of Physical Chemistry C'' now being dedicated to nanotechnology, molecular electronics, and related subjects. Editors-in-chief *1896–1932 Wilder Dwight Bancroft, Joseph E. Trevor *1933–1951 S. C. Lind *1952–1964 William A. Noyes *1965–1969 F. T. Wall *1970–1980 Bryce Crawford *1980–200 ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Physical Review Letters
''Physical Review Letters'' (''PRL''), established in 1958, is a peer-reviewed, scientific journal that is published 52 times per year by the American Physical Society. As also confirmed by various measurement standards, which include the '' Journal Citation Reports'' impact factor and the journal ''h''-index proposed by Google Scholar, many physicists and other scientists consider ''Physical Review Letters'' to be one of the most prestigious journals in the field of physics. ''According to Google Scholar, PRL is the journal with the 9th journal h-index among all scientific journals'' ''PRL'' is published as a print journal, and is in electronic format, online and CD-ROM. Its focus is rapid dissemination of significant, or notable, results of fundamental research on all topics related to all fields of physics. This is accomplished by rapid publication of short reports, called "Letters". Papers are published and available electronically one article at a time. When published ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
The Journal Of Chemical Physics
''The Journal of Chemical Physics'' is a scientific journal published by the American Institute of Physics that carries research papers on chemical physics."About the Journal" from the ''Journal of Chemical Physics'' website. Two volumes, each of 24 issues, are published annually. It was established in 1933 when '''' editors refused to publish theoretical works. The editors have been: *2019-present: Tim Lian *2008–2018: Marsha I. Lester *2007–2008: [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
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