The shock-induced reaction mechanism and characteristics of Ni/Al system,considering an Al nanoparticle-embedded Ni single crystal,are investigated through molecular dynamics simulation.For the shock melting of Al nan...The shock-induced reaction mechanism and characteristics of Ni/Al system,considering an Al nanoparticle-embedded Ni single crystal,are investigated through molecular dynamics simulation.For the shock melting of Al nanoparticle,interfacial crystallization and dissolution are the main characteristics.The reaction degree of Al particle first increases linearly and then logarithmically with time driven by rapid mechanical mixing and following dissolution.The reaction rate increases with the decrease of particle diameter,however,the reaction is seriously hindered by interfacial crystallization when the diameter is lower than 9 nm in our simulations.Meanwhile,we found a negative exponential growth in the fraction of crystallized Al atoms,and the crystallinity of B2-NiAl(up to 20%)is positively correlated with the specific surface area of Al particle.This can be attributed to the formation mechanism of B2-NiAl by structural evolution of finite mixing layer near the collapsed interface.For shock melting of both Al particle and Ni matrix,the liquid-liquid phase inter-diffusion is the main reaction mechanism that can be enhanced by the formation of internal jet.In addition,the enhanced diffusion is manifested in the logarithmic growth law of mean square displacement,which results in an almost constant reaction rate similar to the mechanical mixing process.展开更多
Aim:The oxidized low-density lipoprotein(OxLDL) plays an important role in atherosclerosis yet it remains unclear if it damages circulating erythrocytes. Method: In this study。
Soybean frog eye leaf spot(FLS) has been a major disease and production constralnt in the Northeast of China.The paper reported methods for identifying and evaluating resistant germplasm to the disease,at sometime li...Soybean frog eye leaf spot(FLS) has been a major disease and production constralnt in the Northeast of China.The paper reported methods for identifying and evaluating resistant germplasm to the disease,at sometime listed several resistant cultivars or lines which were resistant to both dominant races (1,7 race)and the mixture of over 8 races. It indicated that the resistance to race 1 or 7 were due to two different single dominant genes,respectively.And in the fied,there were more races,the resistance showed quantitative character.It was proposed the LTP,which was made according to the sizeand number of lesions could be used as an important index in selecting. Using bulked segregants analysis (BSA),the genetic distance between OPSO3 620 and resistant gene to race 7 were identified 8.7cm.The results showed that the resistant cultivars had less number of stoma,closer arrangement of polisade tissue and high cotent of wax.展开更多
Molecular dynamics simulations are performed to observe the evolutions of 512 and 51262 cage-like water clusters filled with or without a methane molecule immersed in bulk liquid water at 250 K and 230 K. The lifetime...Molecular dynamics simulations are performed to observe the evolutions of 512 and 51262 cage-like water clusters filled with or without a methane molecule immersed in bulk liquid water at 250 K and 230 K. The lifetimes of these clusters are calculated according to their Lindemann index δ (t) using the criteria of δ≥0.07. For both the filled and empty clusters, we find the dynamics of bulk water determines the lifetimes of cage-like water clusters, and that the lifetime of 512 62 cage-like cluster is the same as that of 512 cage-like cluster. Although the methane molecule indeed makes the filled cage-like cluster more stable than the empty one, the empty cage-like cluster still has chance to be long-lived compared with the filled clusters. These observations support the labile cluster hypothesis on the formation mechanisms of gas hydrates.展开更多
Verticillium wilt,caused by the notorious fungal pathogen Verticillium dahliae,is one of the main limiting factors for cotton production.Due to the stable dormant structure microsclerotia,long-term variability and co-...Verticillium wilt,caused by the notorious fungal pathogen Verticillium dahliae,is one of the main limiting factors for cotton production.Due to the stable dormant structure microsclerotia,long-term variability and co-evolution with host plant,its pathogenicity mechanism is very complicated,and the interaction mechanism between pathogen and host plant is also unclear.So identification and functional analysis of the genes involved in the pathogenicity or virulence of this fungus will benefit to uncover the molecular pathogenic mechanism of V.dahliae.In this review,many multifunction genes covering microsclerotia development,pathogen infection,effector proteins,transcription factors,horizontal gene transfer and trans-kingdom RNA silencing have been summarized to provide a theoretical basis to deep understand the molecular pathogenicity mechanism of V.dahliae and promote to effectively control Verticillium wilt.Furtherly,these pathogenicity-related genes may be considered as targets for effective control of Verticillium wilt in cotton.展开更多
This work uses the molecular dynamics approach to study the effects of functionalization of carbon nanotubes(CNTs)on the mechanical properties of Cu64Zr36 metallic glass(MG).Three types of functional groups,carboxylic...This work uses the molecular dynamics approach to study the effects of functionalization of carbon nanotubes(CNTs)on the mechanical properties of Cu64Zr36 metallic glass(MG).Three types of functional groups,carboxylic,vinyl and ester were used.The effect of CNT volume fraction(Vf)and the number of functional groups attached to CNT,on the mechanical properties and thermal conductivity of CNT-MG composites was analysed using Biovia Materials Studio.At lower values of Vf(from 0 to 5%),the percentage increase in Young’s modulus was approximately 66%.As the value of Vf was increased further(from 5 to 12%),the rate of increase in Young’s modulus was reduced to 16%.The thermal conductivity was found to increase from 1.52 W/mK at Vf?0%to 5.88 W/mK at Vf?12%,thus giving an increase of approximately 286%.Functionalization of SWCNT reduced the thermal conductivity of the SWCNT-MG composites.展开更多
近年来,深度学习模型在农药发现和从头分子设计方面取得了显著进展。然而目前用于农药分子设计的深度生成模型中,基于骨架的分子生成模型较少。并且基于骨架的分子生成方法面临着生成分子质量和多样性不足的挑战。为此,该研究提出了一...近年来,深度学习模型在农药发现和从头分子设计方面取得了显著进展。然而目前用于农药分子设计的深度生成模型中,基于骨架的分子生成模型较少。并且基于骨架的分子生成方法面临着生成分子质量和多样性不足的挑战。为此,该研究提出了一种基于骨架结构的循环神经网络模型(multi head attention-recurrent neural network,MHA-RNN),首先生成简化分子线性输入规范(simplified molecular input line entry system,SMILES)格式的分子骨架,然后对骨架进行装饰以生成新的分子。试验结果表明,模型生成的分子在有效性、新颖性和唯一性方面分别达到了97.18%、99.87%和100.00%。此外,生成分子在脂水分配系数(logarithm of partition coefficient,LogP)、拓扑极性表面积(topological polar surface area,TPSA)、相对分子质量(molecular weight,MW)、类药性(quantitative estimate of drug-likeness,QED)、氢键受体(hydrogen bond acceptor,HBA)、氢键供体(hydrogen bond donor,HBD)、旋转键数(rotatable bonds,RotB)等性质上的分布与现有分子高度相似,研究结果为农药新药研发提供了技术支持与参考。展开更多
基金supported by the State Key Program of National Natural Science Foundation of China(Grant No.12132003)State Key Laboratory of Explosion Science and Technology(Grant No.QNKT20-07)。
文摘The shock-induced reaction mechanism and characteristics of Ni/Al system,considering an Al nanoparticle-embedded Ni single crystal,are investigated through molecular dynamics simulation.For the shock melting of Al nanoparticle,interfacial crystallization and dissolution are the main characteristics.The reaction degree of Al particle first increases linearly and then logarithmically with time driven by rapid mechanical mixing and following dissolution.The reaction rate increases with the decrease of particle diameter,however,the reaction is seriously hindered by interfacial crystallization when the diameter is lower than 9 nm in our simulations.Meanwhile,we found a negative exponential growth in the fraction of crystallized Al atoms,and the crystallinity of B2-NiAl(up to 20%)is positively correlated with the specific surface area of Al particle.This can be attributed to the formation mechanism of B2-NiAl by structural evolution of finite mixing layer near the collapsed interface.For shock melting of both Al particle and Ni matrix,the liquid-liquid phase inter-diffusion is the main reaction mechanism that can be enhanced by the formation of internal jet.In addition,the enhanced diffusion is manifested in the logarithmic growth law of mean square displacement,which results in an almost constant reaction rate similar to the mechanical mixing process.
基金supported by National Natural Science Foundation of China(NSFC10572159)supported by "111 Project" entitled "Biomechanics&Tissue Repair Engineering"(No.:B06023)Chongqing Science&Technology Council(CSTC 2006ba5010)
文摘Aim:The oxidized low-density lipoprotein(OxLDL) plays an important role in atherosclerosis yet it remains unclear if it damages circulating erythrocytes. Method: In this study。
文摘Soybean frog eye leaf spot(FLS) has been a major disease and production constralnt in the Northeast of China.The paper reported methods for identifying and evaluating resistant germplasm to the disease,at sometime listed several resistant cultivars or lines which were resistant to both dominant races (1,7 race)and the mixture of over 8 races. It indicated that the resistance to race 1 or 7 were due to two different single dominant genes,respectively.And in the fied,there were more races,the resistance showed quantitative character.It was proposed the LTP,which was made according to the sizeand number of lesions could be used as an important index in selecting. Using bulked segregants analysis (BSA),the genetic distance between OPSO3 620 and resistant gene to race 7 were identified 8.7cm.The results showed that the resistant cultivars had less number of stoma,closer arrangement of polisade tissue and high cotent of wax.
基金supported by the National Natural Science Foundation of China(Grant No.40102005 and No.49725205).
文摘Molecular dynamics simulations are performed to observe the evolutions of 512 and 51262 cage-like water clusters filled with or without a methane molecule immersed in bulk liquid water at 250 K and 230 K. The lifetimes of these clusters are calculated according to their Lindemann index δ (t) using the criteria of δ≥0.07. For both the filled and empty clusters, we find the dynamics of bulk water determines the lifetimes of cage-like water clusters, and that the lifetime of 512 62 cage-like cluster is the same as that of 512 cage-like cluster. Although the methane molecule indeed makes the filled cage-like cluster more stable than the empty one, the empty cage-like cluster still has chance to be long-lived compared with the filled clusters. These observations support the labile cluster hypothesis on the formation mechanisms of gas hydrates.
基金supported by the Agricultural Science and Technology Innovation Program of Chinese Academy of Agricultural SciencesCentral Publicinterest Scientific Institution Basal Research Fund (No. 1610162021031).
文摘Verticillium wilt,caused by the notorious fungal pathogen Verticillium dahliae,is one of the main limiting factors for cotton production.Due to the stable dormant structure microsclerotia,long-term variability and co-evolution with host plant,its pathogenicity mechanism is very complicated,and the interaction mechanism between pathogen and host plant is also unclear.So identification and functional analysis of the genes involved in the pathogenicity or virulence of this fungus will benefit to uncover the molecular pathogenic mechanism of V.dahliae.In this review,many multifunction genes covering microsclerotia development,pathogen infection,effector proteins,transcription factors,horizontal gene transfer and trans-kingdom RNA silencing have been summarized to provide a theoretical basis to deep understand the molecular pathogenicity mechanism of V.dahliae and promote to effectively control Verticillium wilt.Furtherly,these pathogenicity-related genes may be considered as targets for effective control of Verticillium wilt in cotton.
文摘This work uses the molecular dynamics approach to study the effects of functionalization of carbon nanotubes(CNTs)on the mechanical properties of Cu64Zr36 metallic glass(MG).Three types of functional groups,carboxylic,vinyl and ester were used.The effect of CNT volume fraction(Vf)and the number of functional groups attached to CNT,on the mechanical properties and thermal conductivity of CNT-MG composites was analysed using Biovia Materials Studio.At lower values of Vf(from 0 to 5%),the percentage increase in Young’s modulus was approximately 66%.As the value of Vf was increased further(from 5 to 12%),the rate of increase in Young’s modulus was reduced to 16%.The thermal conductivity was found to increase from 1.52 W/mK at Vf?0%to 5.88 W/mK at Vf?12%,thus giving an increase of approximately 286%.Functionalization of SWCNT reduced the thermal conductivity of the SWCNT-MG composites.
文摘近年来,深度学习模型在农药发现和从头分子设计方面取得了显著进展。然而目前用于农药分子设计的深度生成模型中,基于骨架的分子生成模型较少。并且基于骨架的分子生成方法面临着生成分子质量和多样性不足的挑战。为此,该研究提出了一种基于骨架结构的循环神经网络模型(multi head attention-recurrent neural network,MHA-RNN),首先生成简化分子线性输入规范(simplified molecular input line entry system,SMILES)格式的分子骨架,然后对骨架进行装饰以生成新的分子。试验结果表明,模型生成的分子在有效性、新颖性和唯一性方面分别达到了97.18%、99.87%和100.00%。此外,生成分子在脂水分配系数(logarithm of partition coefficient,LogP)、拓扑极性表面积(topological polar surface area,TPSA)、相对分子质量(molecular weight,MW)、类药性(quantitative estimate of drug-likeness,QED)、氢键受体(hydrogen bond acceptor,HBA)、氢键供体(hydrogen bond donor,HBD)、旋转键数(rotatable bonds,RotB)等性质上的分布与现有分子高度相似,研究结果为农药新药研发提供了技术支持与参考。
