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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 | Design concepts of an aircraft wing: composite and morphing airfoil with auxetic structures显示文摘 | P R BUDARAPU Sudhir Sastry Y B R NATARAJAN | 2016 | Frontiers of Structural and Civil Engineering2016，10，4： | 10 |
| 3 | Chenopodium quinoa- An Indian perspective显示文摘 | Atul B Sudhir S Deepak O | 2006 | Industrial Crops and Products2006，23，： | 1 |
| 4 | Hydrogel matrix entrapping PLGA-paclitaxel microspheres: drug delivery with near zero-order release and implantability advantages for malignant brain tumour chemotherapy 显示文摘 | Sudhir H R Irene K William B K | 2009 | Pharmaceutical Research2009，26，9： | 1 |
| 5 | Impact analysis of compressor rotor blades of an aircraft engine显示文摘Frequent failures due to foreign particle impacts are observed in compressor blades of the interceptor fighter MIG-23 aircraft engines in the Ethiopian air force,supplied by the Dejen Aviation Industry.In this paper,we made an attempt to identify the causes of failure and hence recommend the suitable materials to withstand the foreign particle impacts.Modal and stress analysis of one of the recently failed MIG-23 gas turbine compressor blades made up of the following Aluminum based alloys:6061-T6,7075-T6,and 2024-T4,has been performed,apart from the impact analysis of the rotor blades hit by a granite stone.The numerical results are correlated to the practical observations.Based on the modal,stress and impact analysis and the material properties of the three considered alloys,alloy 7075-T6 has been recommended as the blade material. | Y B SUDHIR SASTRY B G KIROS F HAILU R BUDARAPU | 2019 | Frontiers of Structural and Civil Engineering2019，13，3： | 1 |
| 6 | Photocatalytic and Photochemical Degradation of Aniline using Concentration Solar Radiation显示文摘 | Sabhay P Kable Sudhir B Jaap C | 2003 | Chemical Technology and Biotechnology2003，78，： | 1 |
| 7 | Studies on ballistic impact of the composite panels显示文摘 | Sudhir Sastry Y B Pattabhi R Budarapu Krishna Y | 2014 | Theo- retical Applied Fracture Mechanics2014，72，： | 1 |
| 8 | Effect of rotation on process time of thermally processed mackerel in oil in aluminum cans显示文摘 | ALIA A SUDHIR B MALLICK A K | 2008 | Journal of Food Process Engineering2008，31，2： | 1 |
| 9 | Carbon leakage from unilateral environmental tax reforms in Europe, 1995-2005 显示文摘 | Terry B Sudhir J Hector P | 2007 | Energy Policy2007，35，12： | 1 |
| 10 | Photocatalytic degradation of 4-nitroaniline using solar and artificial UV radiation 显示文摘 | SATYEN G SANJAY P K SUDHIR B S | 2005 | Chemical Engineering Journal2005，110，13： | 1 |
| 11 | effect of heatprocessing on the texture profile of canned and retort pouchpacked oil sardine (Sardinella longiceps) in oil medium 显示文摘 | ALI A SUDHIR B TERALANDUR K | 2005 | Journal of Food Science2005，70，5： | 1 |
| 12 | Bounded Rationality in Pricing Under State - dependent Demand: Do Firms Look Ahead, and if So, How Far? 显示文摘 | Che H Sudhir K Seetharaman P B | 2007 | Journal of Marketing Research2007，，： | 1 |
| 13 | Photocatalytic degradation of 3-nitrobenzenesulfonic acid in aqueous TiO2 suspensions显示文摘 | Satyen G Sanjay P K Sudhir B S | 2006 | Journal of Chemical Technology and Biotechnology2006，81，3： | 1 |
| 14 | Life and death of lymphocytes:a role in immunesenescence显示文摘 | Sudhir G Houfen S Ruifen B | 2005 | Immun Ageing2005，2，： | 1 |
| 15 | Photochemical a-bromination of Ketones Using N-bromosuccini-mide:A Simple,mild and Efficient Method显示文摘 | Sudhir S A Suresh B W Ramaswamy A V | 2007 | Tetrahedron Letters2007，48，8： | 1 |
| 16 | Photocatalytic degradation of 3-nitrobermenesulfonic acid in aqueous TiO2 suspensions 显示文摘 | Satyen G Sanjay P K Sudhir B S | 2006 | Journal of Chemical Technology and Biotechnology2006，81，3： | 1 |
| 17 | Photocatalytic and photochemical degradation of nitrobenzene using artificial ultraviolet light显示文摘 | Dhananjay S B Sanjay P K Sudhir B | 2004 | Chemical Engineering Journal2004，102，3： | 1 |
| 18 | Photocatalytic and Photochemical Degradation of Nitrobenzene Using Artificial Ultraviolet Light显示文摘 | DHANANJAY S Bhatkhande SANJAY P Kamble SUDHIR B Sawant et a1 | | 0，，02： | 1 |
| 19 | Photocatalytic degradation of 3-nitrobenzenesulfonic acid in aqueous TiO2suspensions显示文摘 | SATYEN G SANJAY P K SUDHIR B S | 2006 | Journal of Chemical Technology and Biotechnology2006，81，3： | 1 |
| 20 | Kinetics of oxidation of benzyl alcohol with dilute nitric acid 显示文摘 | Sudhir R Joshi Kamal L Kataria Sudhirprakash B Sawant | 2005 | Ind Eng Chem Res2005，44，： | 1 |
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