Development, applications and challenges of ReaxFF reactive force field in molecular simulations

Han, You; Jiang, Dandan; Zhang, Jinli; Li, Wei; Gan, Zhongxue; Gu, Junjie

doi:10.1007/s11705-015-1545-z

Cited by 116 publications

(107 citation statements)

References 144 publications

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“…Although reactive FFs provide accuracy approaching QM methods at a substantially reduced computational cost, the rigorous parameterization needed to extend the ReaxFF framework has limited its applicability to model larger and physiologically relevant systems. Further limitations in the charge equilibration calculation model and description of dispersion interactions within the ReaxFF framework are discussed in reference …”

Section: All‐atom Molecular Mechanics and Dynamics (Force Field Methods)mentioning

confidence: 99%

Understanding and Designing the Gold–Bio Interface: Insights from Simulations

Charchar

Christofferson

Todorova

et al. 2016

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Gold nanoparticles (AuNPs) are an integral part of many exciting and novel biomedical applications, sparking the urgent need for a thorough understanding of the physicochemical interactions occurring between these inorganic materials, their functional layers, and the biological species they interact with. Computational approaches are instrumental in providing the necessary molecular insight into the structural and dynamic behavior of the Au-bio interface with spatial and temporal resolutions not yet achievable in the laboratory, and are able to facilitate a rational approach to AuNP design for specific applications. A perspective of the current successes and challenges associated with the multiscale computational treatment of Au-bio interfacial systems, from electronic structure calculations to force field methods, is provided to illustrate the links between different approaches and their relationship to experiment and applications.

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Section: All‐atom Molecular Mechanics and Dynamics (Force Field Methods)mentioning

confidence: 99%

Understanding and Designing the Gold–Bio Interface: Insights from Simulations

Charchar

Christofferson

Todorova

et al. 2016

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“…The ReaxFF does not attempt to solve explicitly for the electronic structure, and so is different conceptually from the methods described in the present topical review, but nonetheless is sufficiently computationally efficient to be applied in very large-scale molecular simulations. 154 …”

Section: Inter-fragment Coupling Schemesmentioning

confidence: 99%

Quantum mechanical force fields for condensed phase molecular simulations

Giese

York

2017

J. Phys.: Condens. Matter

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Molecular simulations are powerful tools for providing atomic-level details into complex chemical and physical processes that occur in the condensed phase. For strongly interacting systems where quantum many-body effects are known to play an important role, density-functional methods are often used to provide the model for the potential energy used to drive dynamics. These methods, however, suffer from two major drawbacks. First, they are often too computationally intensive to practically apply to large systems over long time scales, limiting their scope of application. Second, there remain challenges for these models to obtain the necessary level of accuracy for weak non-bonded interactions to obtain quantitative accuracy for a wide range of condensed phase properties. Quantum mechanical force fields (QMFFs) provide a potential solution to both of these limitations. In this review, we address recent advances in the development of QMFFs for condensed phase simulations. In particular, we examine the development of QMFF models using both approximate and ab initio density-functional models, the treatment of short-ranged non-bonded and long-ranged electrostatic interactions, and stability issues in molecular dynamics calculations. Example calculations are provided for crystalline systems, liquid water, and ionic liquids. We conclude with a perspective for emerging challenges and future research directions.

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“…ReaxFF is flexible, computationally efficient, and has been successfully applied to a large variety of material modelling problems [8][9][10][11][12][13][14][15]. For these reasons, it has been selected to model the early stages of the plasma-assisted growth of Si nanostructures.…”

Section: Model and Computational Detailsmentioning

confidence: 99%

Atomistic Modelling of Si Nanoparticles Synthesis

et al. 2017

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Silicon remains the most important material for electronic technology. Presently, some efforts are focused on the use of Si nanoparticles-not only for saving material, but also for improving the efficiency of optical and electronic devices, for instance, in the case of solar cells coated with a film of Si nanoparticles. The synthesis by a bottom-up approach based on condensation from low temperature plasma is a promising technique for the massive production of such nanoparticles, but the knowledge of the basic processes occurring at the atomistic level is still very limited. In this perspective, numerical simulations can provide fundamental information of the nucleation and growth mechanisms ruling the bottom-up formation of Si nanoclusters. We propose to model the low temperature plasma by classical molecular dynamics by using the reactive force field (ReaxFF) proposed by van Duin, which can properly describe bond forming and breaking. In our approach, first-principles quantum calculations are used on a set of small Si clusters in order to collect all the necessary energetic and structural information to optimize the parameters of the reactive force-field for the present application. We describe in detail the procedure used for the determination of the force field and the following molecular dynamics simulations of model systems of Si gas at temperatures in the range 2000-3000 K. The results of the dynamics provide valuable information on nucleation rate, nanoparticle size distribution, and growth rate that are the basic quantities for developing a following mesoscale model.

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Development, applications and challenges of ReaxFF reactive force field in molecular simulations

Cited by 116 publications

References 144 publications

Understanding and Designing the Gold–Bio Interface: Insights from Simulations

Understanding and Designing the Gold–Bio Interface: Insights from Simulations

Quantum mechanical force fields for condensed phase molecular simulations

Atomistic Modelling of Si Nanoparticles Synthesis

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