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| 1 | The ReaxFF reactive force-field: development, applications and future directions显示文摘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. | Thomas P Senftle Sungwook Hong Md Mahbubul Islam Sudhir B Kylasa Yuanxia Zheng Yun Kyung Shin Chad Junkermeier Roman Engel-Herbert Michael J Janik Hasan Metin Aktulga Toon Verstraelen Ananth Grama Adri CT van Duin | 2016 | npj Computational Materials2016，，1： | 22 |
| 2 | Very low conductivity threshold in bulk isotropic single-walled carbon nanotubeepoxy composites显示文摘 | Bryning M B Islam M F Kikkawa J | 2005 | Polymer2005，17，9： | 1 |
| 3 | Numerical Modeling of a Biofilm-electrode Reactor Used for Enhanced Denitrification显示文摘 | Suidan M T Islam S | 1994 | Wat Sci Tech1994，29，1011： | 1 |
| 4 | Atomic-scale investiga- tion of defects, dopants, and lithium transport in the LiFePO4 oli- vine-type battery material 显示文摘 | Islam M S Driscoll D J Fisher C A J | 2005 | Chem Mater2005，17，： | 1 |
| 5 | Design and application of chitosan microspheres as oral and nasal vaccine carriers: an up dated review显示文摘 | Islam MA Firdous J Choi YJ | 2012 | Int J Nanomedicine2012，7，： | 1 |
| 6 | Logistics and supply chain management显示文摘 | ISLAM D M Z MEIER J F ADITJANDRA P T | 2012 | Research in Transportation Economics2012，41，1： | 1 |
| 7 | Surface Structures and Oxygen Hole Formation on the Laz 08 Catalyst:a Computer Simula- tion Study显示文摘 | Islam M S Ilett D J Parker S C | 1994 | J Plays Chem1994，98，38： | 1 |
| 8 | Colloid milium of the oral cavity:a rare presentation显示文摘 | Ojha J Bhattacharyya I Islam NM | 2008 | Oral Surg Oral Med Oral Pathol Oral Radiol Endod2008，105，4： | 1 |
| 9 | An alternative derivation of modified gain function of Song and Speyer显示文摘 | Peggy J Galkowski Mohammed Islam | 1991 | IEEE Transactions on Automatic Control1991，36，11： | 1 |
| 10 | Airway accidents in an intensive care unit显示文摘 | CHATTERJEE A ISLAM S DIVATIA J V | 2004 | Indian J Crit Care Med2004，8，1： | 1 |
| 11 | Atomic-scale investigation of defects, dopants, and lithium transport in the LiFeP04 olivine-type battery material显示文摘 | Saiful Islam M Daniel J Driscoll Craig A J Fisher | 2005 | Chem Mater2005，17，： | 1 |
| 12 | Nonlinear dynamics of hourly ozone concentrations: nonparametric short term prediction 显示文摘 | CHEN J L ISLAM S BISWAS P | 1998 | Atmospheric Environment1998，32，11： | 1 |
| 13 | Arrhythmogenic effects of beta2 - adrenergic stimulation in the failing heart are attributable to enhanced sarcoplasmic reticulum Ca load 显示文摘 | Desantiago J Ai X Islam M | 2008 | Circ Res2008，102，11： | 1 |
| 14 | Study of high-power wideband terahertz-pulse generation using in- tegrated high-speed photoconductive semiconductor swit-ches显示文摘 | KIRAWANICH P YAKURA S J ISLAM N E | 2009 | Plasma Science IEEE Transactions on2009，37，1： | 1 |
| 15 | Empirical predic- tion models for adaptive resource provisioning in the cloud显示文摘 | Islam S Keung J Lee K | 2012 | Future Generation Computer Systems2012，28，1： | 1 |
| 16 | Measurement of nucleic acid concentrations using the DyNA Quant and the GeneQuant显示文摘 | Teare J M Islam R Flanagan R | 1997 | Bio Techniques1997，22，6： | 1 |
| 17 | Eddy-current lossand temperature rise in the form-wound stator winding ofan inverter-fed cage induction motor 显示文摘 | Islam M J Khang H V Repo A K | 2010 | IEEE Transac-tions on Magnetics2010，46，8： | 1 |
| 18 | Leakage detection and location in water distribution systems using a fuzzy-based methodology显示文摘 | Islam M S Sadiq R Rodriguez M J etc | 2011 | Urban Water Journal2011，8，6： | 1 |
| 19 | Calibratioa of groundwater flow and contaminant transport modeling for Ogallala, Nebraska 显示文摘 | ISLAM M R JEWETT D WILLIAMS J R | 1998 | Proceedings of the 1998 2nd International Water Resources Engineering Conference1998，37，： | 1 |
| 20 | Serum immunoglobulins and white blood cells status of drug addicts: influence of illicit drugs and sex habit显示文摘 | Islam SK Hossain K J Kamal M | 2004 | Addict Biol2004，9，： | 1 |
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