Reactive Potentials for Advanced Atomistic Simulations

Liang, Tao; Shin, Yun Kyung; Cheng, Yu; Yılmaz, Dündar E.; Vishnu, Karthik Guda; Verners, Osvalds; Zou, Chenyu; Phillpot, Simon R.; Sinnott, Susan B.; Duin, Adri C. T. van

doi:10.1146/annurev-matsci-071312-121610

Cited by 195 publications

(171 citation statements)

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“…On the purely empirical side, restricting our discussion to the more transferable methods, Baskes and co-workers have developed the embedded atom method (EAM 65,66 ), which-opposite to ReaxFF-was mainly formulated for metals, yet has since been modified (MEAM 67 ) to treat oxides, hydrides and hydrocarbons. Furthermore, the bondorder concept, as initiated by Abell, 68 Tersoff, 69,70 and Brenner, 71 was further developed into the AIREBO method 72 by Stuart, Tutein and Harrison, as well as into the highly transferable COMB method [73][74][75][76][77] by Sinnott, Philpott, and co-workers. We refer readers to recent reviews for more in-depth comparisons of empirical reactive methods, 73,74 and of simulation methods for large-scale molecular dynamics on reactive systems.…”

Section: Current Reaxff Methodologymentioning

confidence: 99%

“…Furthermore, the bondorder concept, as initiated by Abell, 68 Tersoff, 69,70 and Brenner, 71 was further developed into the AIREBO method 72 by Stuart, Tutein and Harrison, as well as into the highly transferable COMB method [73][74][75][76][77] by Sinnott, Philpott, and co-workers. We refer readers to recent reviews for more in-depth comparisons of empirical reactive methods, 73,74 and of simulation methods for large-scale molecular dynamics on reactive systems. 78 In general, empirical methods tend to be faster and scale better than QM-based approaches, 79 although relatively few head-tohead comparisons have appeared in the literature so far.…”

Section: Current Reaxff Methodologymentioning

confidence: 99%

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

et al. 2016

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The reactive force-field (ReaxFF) interatomic potential is a powerful computational tool for exploring, developing and optimizing material properties. Methods based on the principles of quantum mechanics (QM), while offering valuable theoretical guidance at the electronic level, are often too computationally intense for simulations that consider the full dynamic evolution of a system. Alternatively, empirical interatomic potentials that are based on classical principles require significantly fewer computational resources, which enables simulations to better describe dynamic processes over longer timeframes and on larger scales. Such methods, however, typically require a predefined connectivity between atoms, precluding simulations that involve reactive events. The ReaxFF method was developed to help bridge this gap. Approaching the gap from the classical side, ReaxFF casts the empirical interatomic potential within a bond-order formalism, thus implicitly describing chemical bonding without expensive QM calculations. This article provides an overview of the development, application, and future directions of the ReaxFF method. INTRODUCTIONAtomistic-scale computational techniques provide a powerful means for exploring, developing and optimizing promising properties of novel materials. Simulation methods based on quantum mechanics (QM) have grown in popularity over recent decades due to the development of user-friendly software packages making QM level calculations widely accessible. Such availability has proved particularly relevant to material design, where QM frequently serves as a theoretical guide and screening tool. Unfortunately, the computational cost inherent to QM level calculations severely limits simulation scales. This limitation often excludes QM methods from considering the dynamic evolution of a system, thus hampering our theoretical understanding of key factors affecting the overall behaviour of a material. To alleviate this issue, QM structure and energy data are used to train empirical force fields that require significantly fewer computational resources, thereby enabling simulations to better describe dynamic processes. Such empirical methods, including reactive force-field (ReaxFF), 1 trade accuracy for lower computational expense, making it possible to reach simulation scales that are orders of magnitude beyond what is tractable for QM.Atomistic force-field methods utilise empirically determined interatomic potentials to calculate system energy as a function of atomic positions. Classical approximations are well suited for nonreactive interactions, such as angle-strain represented by harmonic potentials, dispersion represented by van der Waals potentials and Coulombic interactions represented by various polarisation schemes. However, such descriptions are inadequate for modelling changes in atom connectivity (i.e., for modelling chemical reactions as bonds break and form). This motivates the

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Section: Current Reaxff Methodologymentioning

confidence: 99%

Section: Current Reaxff Methodologymentioning

confidence: 99%

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

et al. 2016

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“…One promising technique is the use of "reactive" force-fields, such as ReaxFF [278] which can approximate chemical reactivity in classical MD simulations through so-called bond order terms [279]. Liang et al [280] gave a general overview of the different types of reactive force-field available in 2013. A major drawback of all reactive force-fields is the limited availability of reliable parameter sets to study the materials, conditions, and properties of interest.…”

Section: Linking MD To Smaller Scalesmentioning

confidence: 99%

Advances in nonequilibrium molecular dynamics simulations of lubricants and additives

2018

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Nonequilibrium molecular dynamics (NEMD) simulations have provided unique insights into the nanoscale behaviour of lubricants under shear. This review discusses the early history of NEMD and its progression from a tool to corroborate theories of the liquid state, to an instrument that can directly evaluate important fluid properties, towards a potential design tool in tribology. The key methodological advances which have allowed this evolution are also highlighted. This is followed by a summary of bulk and confined NEMD simulations of liquid lubricants and lubricant additives, as they have progressed from simple atomic fluids to ever more complex, realistic molecules. The future outlook of NEMD in tribology, including the inclusion of chemical reactivity for additives, and coupling to continuum methods for large systems, is also briefly discussed.

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“…Due to these advantages over previous potentials, ReaxFF is better suited in the simulation of PPTA fibers under extreme conditions. For interested readers a recent review article is recommended in which evolution of reactive empirical potentials has been discussed [22].…”

Section: Force Field Selectionmentioning

confidence: 99%

Modeling failure mechanisms of poly(p-phenylene terephthalamide) fiber using reactive potentials

Yılmaz

2015

Computational Materials Science

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Reactive Potentials for Advanced Atomistic Simulations

Cited by 195 publications

References 86 publications

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

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

Advances in nonequilibrium molecular dynamics simulations of lubricants and additives

Modeling failure mechanisms of poly(p-phenylene terephthalamide) fiber using reactive potentials

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