Conductivity dopants with processing properties suitable for industrial applications are of importance to the organic electronics field. However, the number of commercially available organic molecular dopants is limit...Conductivity dopants with processing properties suitable for industrial applications are of importance to the organic electronics field. However, the number of commercially available organic molecular dopants is limited. The electron acceptor 2,3,5,6-tetrafluoro-7,7,8,8,-tetracyanoquinodimethane (F4-TCNQ) is the most utilized P-dopant;however, it has high volatility and a poor sticking coefficient, which makes it difficult to control doping levels and prevent vacuum system contamination. A design concept for P-type molecular dopants based on the TCNQ core which are substituted to improve processing properties without sacrificing the electronic properties necessary is presented. The correlation between the lowest unoccupied molecular orbital (LUMO) energy and the position of substitution as well as the choice of linker is evaluated. The position of substitution as well as the choice of linker has a significant effect on the electronic properties. However, the geometry of the substituted molecules was not significantly distorted from that of the parent F4-TCNQ, and the electron density was delocalized on the TCNQ core. We also put forward four possible molecular dopants with suitable energy levels.展开更多
A novel series of chiral dopants synthesized from(S)-1,2-propanediol and mesogenic carboxylic acids were characterized by FT-IR,~1H NMR,elemental analysis and their helical twisting properties were investigated by dop...A novel series of chiral dopants synthesized from(S)-1,2-propanediol and mesogenic carboxylic acids were characterized by FT-IR,~1H NMR,elemental analysis and their helical twisting properties were investigated by doping the chiral dopants into a nematic liquid crystal host(SLC-1717).The results show that,the helical pitch of N~*-LC mixture exhibited a terminal alkyl chain length dependence and the molecular twisting power β also exhibited a temperature dependence(increasing β with increasing temperature).展开更多
基于反应力场(reactive force field,ReaxFF)的反应分子动力学模拟的结果分析具有挑战性。国际首个ReaxFF MD化学反应分析及可视化工具VARxMD(visulization and analysis of ReaxFF molecular dynamics)可自动生成不同时刻之间完整的化...基于反应力场(reactive force field,ReaxFF)的反应分子动力学模拟的结果分析具有挑战性。国际首个ReaxFF MD化学反应分析及可视化工具VARxMD(visulization and analysis of ReaxFF molecular dynamics)可自动生成不同时刻之间完整的化学反应列表,通过物种检索进一步对反应路径进行分类。但VARxMD目前的反应分析针对的是某一确定条件下单一的ReaxFF MD模拟轨迹,利用VARxMD分析获得一次模拟的完整反应列表需要消耗大量计算资源和时间。本文提出基于数据库来储存VARxMD反应分析结果数据,基于数据库检索进一步分析反应的思路,并采用MVVM(model-view-view model)的系统设计模式、结合渐进式框架Vue.js建立了ReaxFF MD模拟的化学反应数据系统ReaxMDDB(reaction database of ReaxFF MD simulation)。系统应用于多个RP-3模型热解和氧化模拟反应数据的结果表明:该系统不仅实现了多个ReaxFF MD模拟的详细反应的统一分析和化学反应的2D分子结构显示,而且可永久保存模拟获得的反应数据集以备后续进一步分析反应机理。ReaxMDDB具有很好的通用性,为认识不同反应模拟所揭示的共性化学反应机理提供了方便的平台。展开更多
聚焦离子束(focused Ion beam,FIB)作为一种用于金刚石微铣刀的特种加工方式,其引发的损伤程度直接关联到刀具的加工性能和寿命。课题组采用LAMMPS软件进行分子动力学(Molecular Dynamics,MD)模拟,结合SRIM软件的分析结果,探究单晶金刚...聚焦离子束(focused Ion beam,FIB)作为一种用于金刚石微铣刀的特种加工方式,其引发的损伤程度直接关联到刀具的加工性能和寿命。课题组采用LAMMPS软件进行分子动力学(Molecular Dynamics,MD)模拟,结合SRIM软件的分析结果,探究单晶金刚石亚表层损伤的形成机理和入射离子能量对损伤深度和范围的影响。模拟结果表明:随着入射离子能量的提升,离子束在材料内的渗透深度及引起的非晶层和点缺陷损伤均有所增加;进一步的研究发现损伤形成过程中材料局部温度的上升可能诱发自退火现象,且与离子入射能量成正比,该现象对于理解聚焦离子束加工引起的损伤有着至关重要的意义;而势能的变化与损伤形成之间的显著对应关系揭示了第一邻近原子的势能明显高于第二邻近原子,进而高于Other类型原子,这一发现有助于深入理解损伤形成的微观过程。因此,精确控制入射能量是实现金刚石材料高精度聚焦离子束加工的关键,且对自退火效应和势能变化的研究对损伤监控与控制同样重要。展开更多
The micro-ablation processes and morphological evolution of ablative craters on single-crystal magnesium under subpicosecond laser irradiation are investigated using molecular dynamics(MD) simulations and experiments....The micro-ablation processes and morphological evolution of ablative craters on single-crystal magnesium under subpicosecond laser irradiation are investigated using molecular dynamics(MD) simulations and experiments.The simulation results exhibit that the main failure mode of single-crystal Mg film irradiated by a low fluence and long pulse width laser is the ejection of surface atoms,which has laser-induced high stress.However,under high fluence and short pulse width laser irradiation,the main damage mechanism is nucleation fracture caused by stress wave reflection and superposition at the bottom of the film.In addition,Mg[0001] has higher pressure sensitivity and is more prone to ablation than Mg[0001].The evolution equation of crater depth is established using multi-pulse laser ablation simulation and verified by experiments.The results show that,under multiple pulsed laser irradiation,not only does the crater depth increase linearly with the pulse number,but also the quadratic term and constant term of the fitted crater profile curve increase linearly.展开更多
Nitrogen vacancy(NV)color centers in diamond have useful applications in quantum sensing andfluorescent marking.They can be gen-erated experimentally by ion implantation,femtosecond lasers,and chemical vapor deposition...Nitrogen vacancy(NV)color centers in diamond have useful applications in quantum sensing andfluorescent marking.They can be gen-erated experimentally by ion implantation,femtosecond lasers,and chemical vapor deposition.However,there is a lack of studies of the yield of NV color centers at the atomic scale.In the molecular dynamics simulations described in this paper,NV color centers are pre-pared by ion implantation in diamond with pre-doped nitrogen and subsequent annealing.The differences between the yields of NV color centers produced by implantation of carbon(C)and nitrogen(N)ions,respectively,are investigated.It is found that C-ion implantation gives a greater yield of NV color centers and superior location accuracy.The effects of different pre-doping concentrations(400–1500 ppm)and implantation energies(1.0–3.0 keV)on the NV color center yield are analyzed,and it is shown that a pre-doping concentra-tion of 1000 ppm with 2 keV C-ion implantation can produce a 13%yield of NV color centers after 1600 K annealing for 7.4 ns.Finally,a brief comparison of the NV color center identification methods is presented,and it is found that the error rate of an analysis utiliz-ing the identify diamond structure coordination analysis method is reduced by about 7%compared with conventional identification+methods.展开更多
The result of UV-Vis adsorbance indicates that phthalocyanine copper cation and anion monolayers are alternately deposited, and dimmer is the major form. Through analyzing the 20th phthalocyanine MD film AFM image, we...The result of UV-Vis adsorbance indicates that phthalocyanine copper cation and anion monolayers are alternately deposited, and dimmer is the major form. Through analyzing the 20th phthalocyanine MD film AFM image, we know that the surface of MD film is flat and compact. The physical-chemical properties of molecular end-group have influence on the MD films surface character notably. The contact angles of water on the odd and even layer MD films vary greatly complying with "odd-even" regularity, and the value increases slightly with the increment of MD film layers due to the decrease of van der Waals force reinforced by substrate through MD films.展开更多
文摘Conductivity dopants with processing properties suitable for industrial applications are of importance to the organic electronics field. However, the number of commercially available organic molecular dopants is limited. The electron acceptor 2,3,5,6-tetrafluoro-7,7,8,8,-tetracyanoquinodimethane (F4-TCNQ) is the most utilized P-dopant;however, it has high volatility and a poor sticking coefficient, which makes it difficult to control doping levels and prevent vacuum system contamination. A design concept for P-type molecular dopants based on the TCNQ core which are substituted to improve processing properties without sacrificing the electronic properties necessary is presented. The correlation between the lowest unoccupied molecular orbital (LUMO) energy and the position of substitution as well as the choice of linker is evaluated. The position of substitution as well as the choice of linker has a significant effect on the electronic properties. However, the geometry of the substituted molecules was not significantly distorted from that of the parent F4-TCNQ, and the electron density was delocalized on the TCNQ core. We also put forward four possible molecular dopants with suitable energy levels.
基金the National Science Foundation(No.20674005)the Flat-Panel Display Special Project of China 863 Plan(No.2008AA03A318)Projects of Chinese National Science and Technology Tackling Key Problems(No.2007BAE31B02)
文摘A novel series of chiral dopants synthesized from(S)-1,2-propanediol and mesogenic carboxylic acids were characterized by FT-IR,~1H NMR,elemental analysis and their helical twisting properties were investigated by doping the chiral dopants into a nematic liquid crystal host(SLC-1717).The results show that,the helical pitch of N~*-LC mixture exhibited a terminal alkyl chain length dependence and the molecular twisting power β also exhibited a temperature dependence(increasing β with increasing temperature).
文摘基于反应力场(reactive force field,ReaxFF)的反应分子动力学模拟的结果分析具有挑战性。国际首个ReaxFF MD化学反应分析及可视化工具VARxMD(visulization and analysis of ReaxFF molecular dynamics)可自动生成不同时刻之间完整的化学反应列表,通过物种检索进一步对反应路径进行分类。但VARxMD目前的反应分析针对的是某一确定条件下单一的ReaxFF MD模拟轨迹,利用VARxMD分析获得一次模拟的完整反应列表需要消耗大量计算资源和时间。本文提出基于数据库来储存VARxMD反应分析结果数据,基于数据库检索进一步分析反应的思路,并采用MVVM(model-view-view model)的系统设计模式、结合渐进式框架Vue.js建立了ReaxFF MD模拟的化学反应数据系统ReaxMDDB(reaction database of ReaxFF MD simulation)。系统应用于多个RP-3模型热解和氧化模拟反应数据的结果表明:该系统不仅实现了多个ReaxFF MD模拟的详细反应的统一分析和化学反应的2D分子结构显示,而且可永久保存模拟获得的反应数据集以备后续进一步分析反应机理。ReaxMDDB具有很好的通用性,为认识不同反应模拟所揭示的共性化学反应机理提供了方便的平台。
文摘聚焦离子束(focused Ion beam,FIB)作为一种用于金刚石微铣刀的特种加工方式,其引发的损伤程度直接关联到刀具的加工性能和寿命。课题组采用LAMMPS软件进行分子动力学(Molecular Dynamics,MD)模拟,结合SRIM软件的分析结果,探究单晶金刚石亚表层损伤的形成机理和入射离子能量对损伤深度和范围的影响。模拟结果表明:随着入射离子能量的提升,离子束在材料内的渗透深度及引起的非晶层和点缺陷损伤均有所增加;进一步的研究发现损伤形成过程中材料局部温度的上升可能诱发自退火现象,且与离子入射能量成正比,该现象对于理解聚焦离子束加工引起的损伤有着至关重要的意义;而势能的变化与损伤形成之间的显著对应关系揭示了第一邻近原子的势能明显高于第二邻近原子,进而高于Other类型原子,这一发现有助于深入理解损伤形成的微观过程。因此,精确控制入射能量是实现金刚石材料高精度聚焦离子束加工的关键,且对自退火效应和势能变化的研究对损伤监控与控制同样重要。
文摘The micro-ablation processes and morphological evolution of ablative craters on single-crystal magnesium under subpicosecond laser irradiation are investigated using molecular dynamics(MD) simulations and experiments.The simulation results exhibit that the main failure mode of single-crystal Mg film irradiated by a low fluence and long pulse width laser is the ejection of surface atoms,which has laser-induced high stress.However,under high fluence and short pulse width laser irradiation,the main damage mechanism is nucleation fracture caused by stress wave reflection and superposition at the bottom of the film.In addition,Mg[0001] has higher pressure sensitivity and is more prone to ablation than Mg[0001].The evolution equation of crater depth is established using multi-pulse laser ablation simulation and verified by experiments.The results show that,under multiple pulsed laser irradiation,not only does the crater depth increase linearly with the pulse number,but also the quadratic term and constant term of the fitted crater profile curve increase linearly.
基金supported by the National Natural Science Foundation of China(Grant Nos.52035009 and 51761135106)the State Key Laboratory of Precision Measuring Technology and Instruments(Pilt1705)+1 种基金the Henan Key Laboratory of Intelligent Manufacturing Equipment Integration for Superhard Materials(JDKJ2022-01)the“111”project by the State Administration of Foreign Experts Affairs and the Ministry of Education of China(Grant No.B07014).
文摘Nitrogen vacancy(NV)color centers in diamond have useful applications in quantum sensing andfluorescent marking.They can be gen-erated experimentally by ion implantation,femtosecond lasers,and chemical vapor deposition.However,there is a lack of studies of the yield of NV color centers at the atomic scale.In the molecular dynamics simulations described in this paper,NV color centers are pre-pared by ion implantation in diamond with pre-doped nitrogen and subsequent annealing.The differences between the yields of NV color centers produced by implantation of carbon(C)and nitrogen(N)ions,respectively,are investigated.It is found that C-ion implantation gives a greater yield of NV color centers and superior location accuracy.The effects of different pre-doping concentrations(400–1500 ppm)and implantation energies(1.0–3.0 keV)on the NV color center yield are analyzed,and it is shown that a pre-doping concentra-tion of 1000 ppm with 2 keV C-ion implantation can produce a 13%yield of NV color centers after 1600 K annealing for 7.4 ns.Finally,a brief comparison of the NV color center identification methods is presented,and it is found that the error rate of an analysis utiliz-ing the identify diamond structure coordination analysis method is reduced by about 7%compared with conventional identification+methods.
文摘The result of UV-Vis adsorbance indicates that phthalocyanine copper cation and anion monolayers are alternately deposited, and dimmer is the major form. Through analyzing the 20th phthalocyanine MD film AFM image, we know that the surface of MD film is flat and compact. The physical-chemical properties of molecular end-group have influence on the MD films surface character notably. The contact angles of water on the odd and even layer MD films vary greatly complying with "odd-even" regularity, and the value increases slightly with the increment of MD film layers due to the decrease of van der Waals force reinforced by substrate through MD films.
