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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 | Genetics and Molecular Marker Identification of a Resistance to Glomerella Leaf Spot in Apple显示文摘Apple Glomerella leaf spot(GLS) is a destructive fungal disease that damages apple leaves during the summer in China.Breeding new diseaseresistant varieties is considered to be the best way of controlling GLS.A genetic study of resistance to Glomerella leaf spot(GLS) in apple was conducted by using four F_1 hybrid groups(‘Fuji' בGolden Delicious',‘Golden Delicious' בFuji',‘Gala' בFuji',and ‘Fuji' בQF-2') generated from two highly resistant varieties or selections,‘Fuji' and ‘QF-2',and two highly susceptible varieties,‘Golden Delicious' and ‘Gala'.The results showed that the separation ratios of resistant plants to the susceptible ones in the four F_1 hybrid groups were statistically consistent with the theoretical ratios of 1:1,1:1,0:1,and 1:0.Comprehensive analysis enabled us to generate the following conclusions:GLS resistance in apple may be controlled by a single recessive gene.The genotype of the resistant plants was rr,whereas the genotypes of the susceptible ones were RR and Rr.By using ‘Golden Delicious' בFuji' F_1 hybrid groups and the bulked segregation analysis(BSA) method,the marker S0506206-243 bp associated with disease resistance character to GLS was identified through screening 500 SSR primers encompassing the entire apple genome with even coverage,and the genetic distance between the marker and the GLS resistance gene was 9.8 cM. | LIU Yuanxia LI Baohua WANG Caihong LIU Chunxiao KONG Xianghua ZHU Jun DAI Hongyi | 2016 | Horticultural Plant Journal2016，2，3： | 6 |
| 3 | Crystal structures of D-psicose 3-epimerase from Clostridium cellulolyticum H10 and its complex with ketohexose sugars显示文摘D-Psicose 3-epimerase(DPEase)is demonstrated to be useful in the bioproduction of D-psicose,a rare hexose sugar,from D-fructose,found plenty in nature.Clostridium cellulolyticum H10 has recently been identified as a DPEase that can epimerize D-fructose to yield D-psicose with a much higher conversion rate when compared with the conventionally used DTEase.In this study,the crystal structure of the C.cellulolyticum DPEase was determined.The enzyme assembles into a tetramer and each subunit shows a(β/α)8 TIM barrel fold with a Mn2+metal ion in the active site.Additional crystal structures of the enzyme in complex with substrates/products(D-psicose,D-fructose,D-tagatose and D-sorbose)were also determined.From the complex structures of C.cellulolyticum DPEase with D-psicose and D-fructose,the enzyme has much more interactions with D-psicose than D-fructose by forming more hydrogen bonds between the substrate and the active site residues.Accordingly,based on these ketohexosebound complex structures,a C3-O3 proton-exchange mechanism for the conversion between D-psicose and D-fructose is proposed here.These results provide a clear idea for the deprotonation/protonation roles of E150 and E244 in catalysis. | Hsiu-Chien Chan Yueming Zhu Yumei Hu Tzu-Ping Ko Chun-Hsiang Huang Feifei Ren Chun-Chi Chen Yanhe Ma Rey-Ting Guo Yuanxia Sun | 2012 | Protein & Cell2012，3，2： | 6 |
| 4 | Analysis of heat transfer of loop heat pipe used to cool high power LED显示文摘A novel loop heat pipe(LHP)cooling device for high power LED is developed.The thermal capabilities, including startup performance,temperature uniformity and thermal resistance of the loop heat pipe under different heat loads and incline angles have been investigated experimentally.The obtained results indicate that the thermal resistance of the heat pipe heat sink is in the range of 0.19―3.1 K/W,the temperature uniformity in the evaporator is controlled within 1.5℃,and the junction temperature of high power LED can be controlled steadily under 100℃for a heat load of 100 W. | LU XiangYou HUA ZeZhao LIU MeiJing CHENG YuanXia | 2009 | Science China(Technological Sciences)2009，52，12： | 5 |
| 5 | EPR studies of Mn^(2+) in the Loess Plateau of central China: Implication for variation of the East Asia summer monsoon显示文摘Mn 2+ EPR intensity recorded in the Chinese loess_paleosol sequence shows close correlation with magnetic susceptibility and Sr content as well as the oscillation of paleoclimate. Thus Mn 2+ EPR signal can serve as an indicator sensitive to the East Asia summer monsoon intensity fluctuations. | CHEN Jun\+1, JI Junfeng\+1, SU Yuanxia\+2 and LU Huayu\+31. Department of Earth Sciences, Nanjing University, Nanjing 210093, China 2. Center of Material Analysis, Nanjing University, Nanjing 210093, China 3. Xi’an Laboratory of Loess and Qu | 1998 | Chinese Science Bulletin1998，43，1： | 3 |
| 6 | Impact of Asarum Essential Oils on Physiological and Biochemical Indicators of Two Agricultural Pests显示文摘[Objective]The paper was to study the effects of asarum essential oils on physiological and biochemical indices of two agricultural pests. [Method]Asarum essential oils were extracted by different methods,and their effects on physiological and biochemical indices related to the structure of body wall( chitin and phenoloxidase),the physiological and biochemical indices acting on the nervous system( Acetylcholinesterase),and the physiological and biochemical indices acting on the digestive system( protease,amylase and lipase) of Ostrinia furnacalis and Mythimna seperata were studied. [Result]Asarum essential oils had no effect no chitin content of body wall under the experimental concentration,and had no inhibitory effect but activated effect on polyphenol oxidase activity. Asarum essential oils could act on the nervous system of insect,and had strong inhibitory effect against acetylcholinesterase activity of O. furnacalis larvae,with inhibition rates of 24. 86%- 38. 79%. Asarum essential oils showed a significant activated effect on pepsin activity in midgut,but the activated amplitude became smaller with the prolongation of treatment time. Asarum essential oils showed a significant inhibitory effect on activities of amylase and lipase,indicating that it could play an insecticidal effect by inhibiting activity of amylase and lipase,and it could act on digestive system of insect. [Conclusion]The study laid the foundation for further development of asarum as botanical pesticide. | Liu Yan Ji Lanzhu Wang Guiqing Wang Yuanxia Zhang Yue Yi Xuemei | 2014 | Plant Diseases and Pests2014，5，3： | 2 |
| 7 | Evolution Behaviors of Oxides in Severely Plastic Deformed Region of AISI 52100 Steel during Dry Sliding Wear显示文摘Under dry sliding wear, the evolution of oxides in severely plastic deformed(SPD) regions of metals has a great impact on the wear behaviors. To study the evolution behaviors of oxides in the SPD region, an SPD region was prefabricated on the surface of AISI 52100 steel by supersonic ?ne particle bombarding(SFPB) treatment. Dry sliding wear tests were carried out on both of the SFPB-treated and original samples.Wear volume loss of the SPBF-treated samples were compared with those of the original samples at different loads. Microstructure, element composition and oxides distribution in the SPD region were characterized by scanning electron microscopy(SEM), transmission electron microscopy(TEM) and an electron probe microanalysis(EPMA). The results show that the evolution behaviors of the oxides in the SPD region change signi?cantly with the load. Under low loads, oxides are usually formed on the contact surface. It inhibits adhesive wear on the steel. However, under high loads, oxides are apt to distribute along the cracks in the subsurface layer. The internal oxidation along the cracks can accelerate the cracks propagation, resulting in severe delamination wear on the steel. | Yuanxia Lao Hao Du Tianying Xiong Yuan Wang | 2017 | Journal of Materials Science & Technology2017，33，4： | 2 |
| 8 | Methods study on dispersion of fibers in CFRC显示文摘 | Yang Yuanxia | 2002 | Cem Concr Res2002，32，： | 1 |
| 9 | Modification of ovalbumin with a rare ketohexose through the Maillard reaction:Effect on protein structure and gel properties显示文摘 | Yuanxia Sun Shigeru Hayakawa Ken Izumori | | 0，，05： | 1 |
| 10 | The optimized relationship between jet distance and nozzle diameter of a pulse-jet cartridge filter显示文摘 | Yunlou Qian Yuanxia Bi Qing Zhang | 2014 | Power Technology2014，，266： | 1 |
| 11 | Chemical properties and antioxidative activity of glycated α-laetal- bumin with a rare sugar, D-allose, by Maillard reaction 显示文摘 | Sun Yuanxia Hayakawa S Puangmanee S | 2006 | Food Chemistry2006，95，： | 1 |
| 12 | Antioxidant properties of custard pudding dessert containing rare hexose, D-psicose显示文摘 | Sun Yuanxia Hayakawa S Ogawa M | 2007 | Food Control2007，18，3： | 1 |
| 13 | Preparationandelectromagneticpropertyofcarbonencapsulated Ninanomaterials显示文摘 | YuanXia AnYuliang ZhengZhaohui etal | 2010 | JournalofFunctionalMaterials2010，41，5： | 1 |
| 14 | Chemical properties and antioxidative activity of glycated α-lactalbumin with a rare sugar D-allose by Maaillard reaction显示文摘 | SUN Yuanxia HAYAKAWA S PUANGMANEE S | 2006 | Food Chemistry2006，95，： | 1 |
| 15 | Chemical properties and antioxidative activity of glycated ct- laetalbumin with a rare sugar,D-allose,by Maillard reaction显示文摘 | SUN Yuanxia HAYAKAWA S PUANGMANEE S l | 2006 | Food Chemistry2006，95，： | 1 |
| 16 | 显示文摘 | Sun Xianqi Lao Yuanxia | 2007 | Journal of Guangxi University2007，32，1： | 1 |
| 17 | Chemical properties and antioxidative activity of gyrated c-lactalbumin with a rare sugar, D- allose, by Maillard reaction 显示文摘 | YUANXIA SUN SHIGERU HAYAKAWA | 2006 | Food Chemistry2006，95，： | 1 |
| 18 | Modification of ovalburain with a rare ketohexose through the Maillard reaction: effect on protein structure and gel properties显示文摘 | SUN Yuanxia HAYAKAWA S IZUMORI K | 2004 | Agriculture Food Chemistry2004，52，5： | 1 |
| 19 | Mode synthesis analysis of vi-bration of entire engine显示文摘 | Ou Yuanxia Li Ping | 2007 | Journal of Aerospace Pow-er2007，2，3： | 1 |
| 20 | Methods study on dispersion of fiber in CFRC 显示文摘 | Yang Yuanxia | 2002 | Cement Concrete Res2002，32，5： | 1 |
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