The ReaxFF can describe the properties of energetic materials(EMs)at equilibrium state,but does not work properly in simulating high-energy particle irradiation process because of its weak short-range interaction.In t...The ReaxFF can describe the properties of energetic materials(EMs)at equilibrium state,but does not work properly in simulating high-energy particle irradiation process because of its weak short-range interaction.In this paper,a modification was made for such a potential by connecting ZieglerBiersack-Littmark(ZBL)potential to ReaxFF-lg through comparing to Density Functional Theory(DFT)results to accurately describe short-range interactions.After modification,the newly fitted ReaxFF-lg/ZBL potential predicts better the equation of state for EMs In displacement cascade simulations,comparing to results from ab initio molecular dynamics(AIMD),ReaxFF-lg/ZBL presented the similar transferred energy from a primary knock-on atom to surrounding atoms,better than the original ReaxFF-lg potential.Further large-scale displacement cascade simulations indicated ReaxFF-lg/ZBL could be applied for cascade simulations with PKA energy from less than 1 keV to high energy(e.g.35 keV)cases,which is suitable for effectively simulating high-energy displacement cascades in EMs using molecular dynamics method.展开更多
Wetting condition of micro/nanostructured surface has received tremendous attention due to the potential applications in commercial,industrial,and military areas.Surfaces with extreme wetting properties,e.g.,superhydr...Wetting condition of micro/nanostructured surface has received tremendous attention due to the potential applications in commercial,industrial,and military areas.Surfaces with extreme wetting properties,e.g.,superhydrophobic or superhydrophilic,are extensively employed due to their superior anti-icing,drag reduction,enhanced boiling heat transfer,self-cleaning,and anti-bacterial properties depending on solid-liquid interfacial interactions.Laser-based techniques have gained popularity in recent years to create micro/nano-structured surface owing to their high flexibility,system precision,and ease for automation.These techniques create laser induced periodic surface structures(LIPSS)or hierarchical structures on substrate material.However,micro/nanostructures alone cannot attain the desired wettability.Subsequent modification of surface chemistry is essentially needed to achieve target extreme wettability.This review paper aims to provide a comprehensive review for both laser texturing techniques and the following chemistry modification methods.Recent research progress and fundamental mechanisms of surface structure generation via different types of lasers and various chemistry modification methods are discussed.The complex combination between the laser texturing and surface chemistry modification methods to decide the final wetting condition is presented.More importantly,surface functionalities of these surfaces with extreme wetting properties are discussed.Lastly,prospects for future research are proposed and discussed.展开更多
Carotenoid cleavage enzymes isolated from Japanese Camellia sinensis leaves(cultivar Yabukita) were used for investigating the structural patterns of carotenoid cleavage enzymes.Fresh tea leaves were used for the isol...Carotenoid cleavage enzymes isolated from Japanese Camellia sinensis leaves(cultivar Yabukita) were used for investigating the structural patterns of carotenoid cleavage enzymes.Fresh tea leaves were used for the isolation of active enzymes and purified to single band stage in SDS PAGE gels after isoelectric focusing.The specific activity of the carotenoid cleavage enzymes was tested and the active fractions selected for further analysis.The sugar content and the amount of phosphate present in the purified enzymes were elucidated by the following methods:Phosphates were detected by phosphatase assays,fluorescence marker kits and ammoniumheptamolybdate complex measurements after incineration of the samples.Sugars were detected in gels using PAS reagent(periodide acid /Schiff reagent) staining and by GC-MS after hydrolysation of the proteins with trifluoric acid.Phosphorylations as well as glycosylations of the samples could be detected in all cases,thus giving evidence for an increasing phosphorylation level of proteins in Camellia sinensis from spring(1.84 g/mg) to autumn(2.39 g/mg) as well as the presence of at least four different sugars(arabinose,xylose,galactose and ribose).These secondary modifications of the carotenoid cleavage enzymes and their dependency on the harvesting season may well correspond to the changes on the functional level which were detected between spring(Michaelis Constant(K m) =9.45 mol/l) and autumn(K m= 17.16 mol/l) harvests.展开更多
基金the Natural Science Basic Research Program of Shaanxi(Grant No.2024JC-ZDXM-01)supported by the Youth Innovation Team of Shaanxi Universities(Title:Service Performance Evaluation of Energetic Materials)。
文摘The ReaxFF can describe the properties of energetic materials(EMs)at equilibrium state,but does not work properly in simulating high-energy particle irradiation process because of its weak short-range interaction.In this paper,a modification was made for such a potential by connecting ZieglerBiersack-Littmark(ZBL)potential to ReaxFF-lg through comparing to Density Functional Theory(DFT)results to accurately describe short-range interactions.After modification,the newly fitted ReaxFF-lg/ZBL potential predicts better the equation of state for EMs In displacement cascade simulations,comparing to results from ab initio molecular dynamics(AIMD),ReaxFF-lg/ZBL presented the similar transferred energy from a primary knock-on atom to surrounding atoms,better than the original ReaxFF-lg potential.Further large-scale displacement cascade simulations indicated ReaxFF-lg/ZBL could be applied for cascade simulations with PKA energy from less than 1 keV to high energy(e.g.35 keV)cases,which is suitable for effectively simulating high-energy displacement cascades in EMs using molecular dynamics method.
基金Project(52105175)supported by the National Natural Science Foundation of ChinaProject(BK20210235)supported by the Natural Science Foundation of Jiangsu Province,ChinaProject(JSSCBS20210121)supported by the Jiangsu Provincial Innovative and Entrepreneurial Doctor Program,China。
文摘Wetting condition of micro/nanostructured surface has received tremendous attention due to the potential applications in commercial,industrial,and military areas.Surfaces with extreme wetting properties,e.g.,superhydrophobic or superhydrophilic,are extensively employed due to their superior anti-icing,drag reduction,enhanced boiling heat transfer,self-cleaning,and anti-bacterial properties depending on solid-liquid interfacial interactions.Laser-based techniques have gained popularity in recent years to create micro/nano-structured surface owing to their high flexibility,system precision,and ease for automation.These techniques create laser induced periodic surface structures(LIPSS)or hierarchical structures on substrate material.However,micro/nanostructures alone cannot attain the desired wettability.Subsequent modification of surface chemistry is essentially needed to achieve target extreme wettability.This review paper aims to provide a comprehensive review for both laser texturing techniques and the following chemistry modification methods.Recent research progress and fundamental mechanisms of surface structure generation via different types of lasers and various chemistry modification methods are discussed.The complex combination between the laser texturing and surface chemistry modification methods to decide the final wetting condition is presented.More importantly,surface functionalities of these surfaces with extreme wetting properties are discussed.Lastly,prospects for future research are proposed and discussed.
文摘Carotenoid cleavage enzymes isolated from Japanese Camellia sinensis leaves(cultivar Yabukita) were used for investigating the structural patterns of carotenoid cleavage enzymes.Fresh tea leaves were used for the isolation of active enzymes and purified to single band stage in SDS PAGE gels after isoelectric focusing.The specific activity of the carotenoid cleavage enzymes was tested and the active fractions selected for further analysis.The sugar content and the amount of phosphate present in the purified enzymes were elucidated by the following methods:Phosphates were detected by phosphatase assays,fluorescence marker kits and ammoniumheptamolybdate complex measurements after incineration of the samples.Sugars were detected in gels using PAS reagent(periodide acid /Schiff reagent) staining and by GC-MS after hydrolysation of the proteins with trifluoric acid.Phosphorylations as well as glycosylations of the samples could be detected in all cases,thus giving evidence for an increasing phosphorylation level of proteins in Camellia sinensis from spring(1.84 g/mg) to autumn(2.39 g/mg) as well as the presence of at least four different sugars(arabinose,xylose,galactose and ribose).These secondary modifications of the carotenoid cleavage enzymes and their dependency on the harvesting season may well correspond to the changes on the functional level which were detected between spring(Michaelis Constant(K m) =9.45 mol/l) and autumn(K m= 17.16 mol/l) harvests.
