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翻訳と辞書　辞書検索 [ 開発暫定版 ] スポンサード リンク TraPPE force field ： ウィキペディア英語版 TraPPE force field TraPPE (an acronym for Transferable Potentials for Phase Equilibria) is a family of molecular mechanics force fields developed primarily by the Siepmann group at the University of Minnesota. The force field is parametrized against fluid-phase equilibria data with a strong emphasis on transferability. The term "transferable" implies that the same force field parameters are used to describe a given interaction site in different molecules (e.g., identical parameters should be used for the methyl group in ''n''-pentane, 1-pentene, and 1-pentanol) and that the force field is applicable to predict different properties (e.g., thermodynamic, structural, or transport) across a wide range of state points (e.g., pressure, temperature, or composition).〔 Four major versions of the force fields exist for (mostly) organic molecules, differing in their levels of sophistication: TraPPE-CG (coarse grain), TraPPE-UA (united-atom), TraPPE-EH (explicit-hydrogen), and TraPPE-pol (polarizable). In addition, TraPPE-SM (small molecule) and TraPPE-zeo (zeolites) covers CO, N, O, NH, zeolites, etc.〔 Parts of the TraPPE force field are currently implemented in a number of software packages including Towhee, Materials Design, Culgi, and Scinomics. == Functional form == The basic functional form of the TraPPE force field is (for the united-atom version): 〔 〕 :$$ U(r^N)=\sum_ ^ \sum_ ^N \biggl\}} - \left(\frac} \right)^ \biggr )+ \frac \ +\ \sum_\text \frac2 \ +\ \ U_\text\ Notes: * In the united-atom model, a CH group is treated as a single interaction site or 'pseudo atom' located on the carbon center. * TraPPE typically uses fixed bond lengths and therefore does not include a bond stretching term in the potential. However, the molecule is still semi-flexible due to the bending and torsional degrees of freedom. * The double summation over site indices ''i'' and ''j'' represents non-bonded interactions between two pseudo atoms of different molecules or of the same molecule but separated by (usually) at least four bonds. * Lennard-Jones potential (first term of summation) is used to describe repulsion and dispersion. $\backslash sigma\_$ is related to the equilibrium distance, $R\_$, by: $\backslash sigma\_\; =\; R\_/2^$ and $\backslash epsilon\_$ is the well depth. For unlike Lennard-Jones interactions, standard Lorentz–Berthelot combining rules are used. * Coulomb potential (second term of summation) is used to describe first-order electrostatic interactions. * The parameters for the Lennard-Jones and Coulomb potentials reflect effective values that account in a mean-field manner for higher-order and many-body dispersion and induction effects. In general, the parameters used in the TraPPE force field are fit to the vapor liquid coexistence curves of a few selected target compounds, but are found to reproduce transport properties as well. 抄文引用元・出典: フリー百科事典『 ウィキペディア（Wikipedia）』 ■ウィキペディアで「TraPPE force field」の詳細全文を読む スポンサード リンク 翻訳と辞書 : 翻訳のためのインターネットリソース Copyright(C) kotoba.ne.jp 1997-2016. All Rights Reserved.