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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 | Neural network reactive force field for C,H,N,and O systems显示文摘Reactive force fields have enabled an atomic level description of a wide range of phenomena,from chemistry at extreme conditions to the operation of electrochemical devices and catalysis.While significant insight and semi-quantitative understanding have been drawn from such work,the accuracy of reactive force fields limits quantitative predictions.We developed a neural network reactive force field(NNRF)for CHNO systems to describe the decomposition and reaction of the high-energy nitramine 1,3,5-trinitroperhydro-1,3,5-triazine(RDX).NNRF was trained using energies and forces of a total of 3100 molecules(11,941 geometries)and 15 condensed matter systems(32,973 geometries)obtained from density functional theory calculations with semi-empirical corrections to dispersion interactions.The training set is generated via a semi-automated iterative procedure that enables refinement of the NNRF until a desired accuracy is attained.The root mean square(RMS)error of NNRF on a testing set of configurations describing the reaction of RDX is one order of magnitude lower than current state of the art potentials. | Pilsun Yoo Michael Sakano Saaketh Desai Md Mahbubul Islam Peilin Liao Alejandro Strachan | 2021 | npj Computational Materials2021，，1： | 3 |
| 3 | Geochemical characteristics of Holocene sediments from Chuadanga district, Bangladesh: Implications for weathering, climate, redox conditions, provenance and tectonic setting显示文摘The present research deals with the geochemical characteristics of the Holocene sediments from Alamdanga area, Chuadanga district, Bangladesh. Main goals of the study are to delineate source rock characteristics, degree of chemical weathering and sorting processes and behavior of redox conditions during deposition of the sediments. Geochemical characteristics of the sediments show comparatively a wide variation in accordance with stratigraphy in their major element contents(e.g. Si O2 69.46–82.13, Al2O3 2.28–8.88 in wt%), reflecting the distinctive provenance and in part an unstable period in terms of tectonic activity. Geochemical classification of the sediments shows mostly sub-arkose with few sub-litharenites. Some major and trace elements display comprehensible correlation with Al2O3 confirming their possible hydraulic fractionation. The chemical index of alteration(CIA*), W* index, index of compositional variability(ICV), plagioclase index of alteration(PIA*) values and the ratio of Si O2/Al2O3, suggest low degrees of chemical weathering in the source areas as well as immature to moderately mature the sediments. The sediments suggest semi-arid climatic trends within oxic deltaic depositional conditions during the Holocene, at 3–12 ka. Whole rock geochemistry and discrimination diagrams demonstrate the continental signature derivatives, which might have been derived from the felsic to intermediate igneous rocks(granitic plutonic rocks) as well as from quartzose sedimentary/metamorphic provenance. These typical sources are present in a vast region of the Himalayan belt and catchment areas of Ganges. The tectonic setting of the sediments demarcates typically passive margin with slightly continental arc system. | Ismail Hossain Krisna Kanta Roy Pradip Kumar Biswas Mahbubul Alam Md. Moniruzzaman Farah Deeba | 2014 | Chinese Journal Of Geochemistry2014，33，4： | 3 |
| 4 | Association of reelingene polymorphisms with autism 显示文摘 | Serajee F J Zhong H Mahbubul Huq A H | 2006 | Genomics2006，87，1： | 1 |
| 5 | Thermophysical properties and heat transfer performance of A1203/R- 134a nanorefrigerants 显示文摘 | MAHBUBUL I M FADHILAH S A SAIDUR R | 2013 | International Journal of Heat and Mass Transfer2013，57，1： | 1 |
| 6 | Association of Reelin gene polymorphisms with autism显示文摘 | Serajee FJ Zhong H Mahbubul Huq AH | | 0，，01： | 1 |
| 7 | On the need for dynamic methodologies in risk and reliability studies显示文摘 | MOHAMED B MAHBUBUL H TUNC A | 1992 | Reliability Engineering and System Safety1992，，38： | 1 |
| 8 | Assessment of left ventricular function using mitral annular velocities in patients with congestive heart failure with or without the presence of significant mitral regurgitation显示文摘 | Alam Mahbubul Wardell | 2003 | J Am Soc Echocardiogr2003，3，： | 1 |
| 9 | An Overview on Surface Modification of Cotton Fiber for Apparel Use 显示文摘 | MAHBUBUL BASHAR M MUBARAK A KHAN | 2013 | Journal of Polymers and the Environ- ment2013，21，1： | 1 |
| 10 | Advances in Tourette syndrome: dia- gnoses and treatment显示文摘 | Serajee FJ Mahbubul Huq AIR | 2015 | Pediatr Clin North Am2015，62，3： | 1 |
| 11 | Latest Developments on the Viscosity of Nanofluids显示文摘 | Mahbubul I M Saidur R Amalina M A | | 0，，04： | 1 |
| 12 | Latest developments on the viscosity of nanofluids显示文摘 | Mahbubul I M Saidur R Amalina M A | | 0，，04： | 1 |
| 13 | Sperm cryopreservation of the critically endangered olive barb (Sarpunti)Puntiussarana (Hamilton,1822)显示文摘 | Nahiduzzaman M Mahbubul Hassan M Habiba K U | 2011 | Cryobiology2011，62，1： | 1 |
| 14 | Latest developments on the viscosity of nanofluids 显示文摘 | Mahbubul I M Saidur R Amalina M A | 2012 | International Journal of Heat and Mass Transfer2012，55，： | 1 |
| 15 | Analysis of entropy generation using nanofluid flow through the circular microchannel and minichannel heat sink显示文摘 | M.R. Sohel R. Saidur N.H. Hassan M.M. Elias S.S. Khaleduzzaman I.M. Mahbubul | 2013 | International Communications in Heat and Mass Transfer2013，，： | 1 |
| 16 | Assessment of left ventricular function using mitral annular velocities in patients with congestive heart failure with or without the presence of significant mitral regurgitation显示文摘 | Alam Mahbubul Wardell | 2003 | J Am Soc Echocardiogr2003，3，： | 1 |
| 17 | Association of reelin gene polymorphisms with autism显示文摘 | Serajee FJ Zhong H Mahbubul Huq AH | 2006 | Genomics2006，87，1： | 1 |
| 18 | Effect of particle concentration, temperature and surfactant on surface tension of nanofluids显示文摘 | Khaleduzzaman S S Mahbubul I M Shahrul I M | 2013 | Int Commun Heat Mass Transfer2013，49，： | 1 |
| 19 | Effect of particle concentration,temperature and surfactant on surface tension of nanofluids显示文摘 | Khaleduzzaman S S Mahbubul I M Shahrul I M | 2013 | Int Commun Heat Mass Transfer2013，49，： | 1 |
| 20 | Laboratory evaluation of K0 for overconsolidated clays显示文摘 | GARGA V K MAHBUBUL A K | 1991 | Canadian Geotechnical Journal1991，8，： | 1 |
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