Systematic Optimization of a Force Field for ... - ACS Publications


Jul 16, 2015 - convergence criteria (energy change per atom ...
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Jul 16, 2015 - ForceBalance,25,26 which is open-source software that provides a framework for force field optimization. ForceBalance has been designed to accept user-defined targets and combine reference data obtained by experimental measurements and

Jul 16, 2015 - the TiO2−water interface by systematic optimization with respect to experimentally determined crystal ..... surface consisting of a layer of 2-coordinated oxygens on top of 5-coordinated titaniums (Ti−O−Ti bridges, .... ForceBala

Jul 16, 2015 - Atomistic force field parameters were developed for the TiO2–water interface by systematic optimization with respect to experimentally determined crystal structures (lattice parameters) and surface thermodynamics (water adsorption en

Aug 25, 2014 - This paper was published ASAP on September 3, 2014. ... We have optimized a reactive force field (ReaxFF) in order to model ... Citation data is made available by participants in Crossref's Cited-by ... Journal of Chemical Theory and C

Mar 31, 2015 - Reliable force field (FF) is a central issue in successful prediction of physical chemical properties via computer simulations. While Canongia Lopes—Pádua (CL&P) FF provides good to excellent thermodynamics and structure of pure roo

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Dec 14, 2017 - reported.2 Among all of the surrogate fuels, iso-octane is a valuable .... available code “Large-scale Atomic/Molecular Massively Parallel. Simulator” .... Pauling41 proposed that ... bond energy decrease to 0 kcal/mol at around 3.

Dec 14, 2017 - Development of a Reactive Force Field for Hydrocarbons and. Application to Iso-octane Thermal Decomposition. Endong Wang,. †,‡. Junxia Ding,. †. Zongjin Qu,. † and Keli Han*,†. †. State Key Laboratory of Molecular Reaction

Sep 26, 2016 - surfaces. The ReaxFF force field shows a Pt surface segregation at x ≥ 0.67 for the (111) surface and x ≥ 0.62 for the (100) surface in vacuum.

Nov 10, 2017 - ABSTRACT: We present a systematic approach for predicting the best solvents for selective extraction of components with unknown structure from complex mixtures (e.g., natural products) a tool promising dramatic simplification of extra