scholarly journals Reactive force field development for magnesium chloride hydrates and its application for seasonal heat storage

2016 ◽  
Vol 18 (23) ◽  
pp. 15838-15847 ◽  
Author(s):  
Amar Deep Pathak ◽  
Silvia Nedea ◽  
Adri C. T. van Duin ◽  
Herbert Zondag ◽  
Camilo Rindt ◽  
...  
Keyword(s):  
Force Field ◽  
Reaction Kinetics ◽  
Magnesium Chloride ◽  
Heat Storage ◽  
Reactive Force ◽  
Reactive Force Field ◽  
Field Development ◽  
Force Field Development ◽  
Seasonal Heat

We present the development of the ReaxFF of MgCl2 hydrates and its application for seasonal heat storage. This study, indicate the validity of the ReaxFF approach for studying MgCl2 hydrates and provide important atomistic-scale insight of reaction kinetics and H2O transport.

Reactive Force-Field Development for Metal/Ceramic SOFC Anode Modeling

2015 ◽  
Vol 68 (1) ◽  
pp. 2943-2949 ◽  
Author(s):  
L. C. Saha ◽  
A. Iskandarov ◽  
K. Nakao ◽  
T. Ishimoto ◽  
Y. Umeno ◽  
...  
Keyword(s):  
Force Field ◽  
Reactive Force ◽  
Reactive Force Field ◽  
Field Development ◽  
Force Field Development ◽  
Metal Ceramic ◽  
Sofc Anode

scholarly journals The ReaxFF reactive force-field: development, applications and future directions

2016 ◽  
Vol 2 (1) ◽  
Author(s):  
Thomas P Senftle ◽  
Sungwook Hong ◽  
Md Mahbubul Islam ◽  
Sudhir B Kylasa ◽  
Yuanxia Zheng ◽  
...  
Keyword(s):  
Force Field ◽  
Reactive Force ◽  
Reactive Force Field ◽  
Future Directions ◽  
Field Development ◽  
Force Field Development ◽  
Reaxff Reactive Force Field ◽  
Development Applications

Optimization of a New Reactive Force Field for Silver - Based Materials

2020 ◽  
Author(s):  
Clément Dulong ◽  
Bruno Madebène ◽  
Susanna Monti ◽  
Johannes Richardi
Keyword(s):  
Force Field ◽  
Self Assembled Monolayers ◽  
The Novel ◽  
Reactive Force ◽  
Reactive Force Field ◽  
Energetic Properties ◽  
Extended Training ◽  
Geometrical Features ◽  
Assembled Monolayers ◽  
Gold Thiolate

<div><div><div><p>A new reactive force field based on the ReaxFF formalism is effectively parametrized against an extended training set of quantum chemistry data (containing more than 120 different structures) to describe accurately silver- and silver-thiolate systems. The results obtained with this novel representation demonstrate that the novel ReaxFF paradigm is a powerful methodology to reproduce more appropriately average geometric and energetic properties of metal clusters and slabs when compared to the earlier ReaxFF parametrizations dealing with silver and gold. ReaxFF cannot describe adequately specific geometrical features such as the observed shorter distances between the under-coordinated atoms at the cluster edges. Geometric and energetic properties of thiolates adsorbed on a silver Ag20 pyramid are correctly represented by the new ReaxFF and compared with results for gold. The simulation of self-assembled monolayers of thiolates on a silver (111) surface does not indicate the formation of staples in contrast to the results for gold-thiolate systems.</p></div></div></div>

Driving Torsion Scans with Wavefront Propagation

2020 ◽  
Author(s):  
Yudong Qiu ◽  
Daniel Smith ◽  
Chaya Stern ◽  
mudong feng ◽  
Lee-Ping Wang
Keyword(s):  
Potential Energy ◽  
Force Field ◽  
Degrees Of Freedom ◽  
Computational Cost ◽  
Initial Guess ◽  
Field Development ◽  
Force Field Development ◽  
Wavefront Propagation ◽  
Open Source Software Package

<div>The parameterization of torsional / dihedral angle potential energy terms is a crucial part of developing molecular mechanics force fields.</div><div>Quantum mechanical (QM) methods are often used to provide samples of the potential energy surface (PES) for fitting the empirical parameters in these force field terms.</div><div>To ensure that the sampled molecular configurations are thermodynamically feasible, constrained QM geometry optimizations are typically carried out, which relax the orthogonal degrees of freedom while fixing the target torsion angle(s) on a grid of values.</div><div>However, the quality of results and computational cost are affected by various factors on a non-trivial PES, such as dependence on the chosen scan direction and the lack of efficient approaches to integrate results started from multiple initial guesses.</div><div>In this paper we propose a systematic and versatile workflow called \textit{TorsionDrive} to generate energy-minimized structures on a grid of torsion constraints by means of a recursive wavefront propagation algorithm, which resolves the deficiencies of conventional scanning approaches and generates higher quality QM data for force field development.</div><div>The capabilities of our method are presented for multi-dimensional scans and multiple initial guess structures, and an integration with the MolSSI QCArchive distributed computing ecosystem is described.</div><div>The method is implemented in an open-source software package that is compatible with many QM software packages and energy minimization codes.</div>

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