基于MVVM的ReaxFF MD模拟的化学反应数据系统的建立

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。

新纠缠辅助量子MDS码的构造

纠缠辅助量子纠错码是经典量子纠错码的推广,通过在接收者和发送者双方预先共享纠缠态的方式实现量子通信.由于预先共享纠缠态会造成额外的费用,如何构造具有较小预先共享纠缠态的纠缠辅助量子纠错码是一个有趣的问题.本文给出了有限域Fq2上一类负循环码是厄米特对偶包含码的充分条件,通过研究其分圆陪集的结构性质,确定了不同数目的预先共享纠缠态的存在条件,并结合纠缠辅助量子纠错码的构造方法,构造了一些新的具有较小预先共享纠缠态的纠缠辅助量子Maximum-Distance-Separable(MDS)码.

eMD:基于异构计算的大规模分子动力学模拟软件

【目的】异构计算已经成为高性能计算的重要组成部分,GPU异构计算可显著提速计算密集型的分子动力学模拟应用,本文介绍自研分子动力学模拟软件eMD的系统设计及其异构计算应用。【方法】首先介绍eMD软件的目标定位,包括应用功能和计算性能两方面;然后介绍软件概要设计,包括框架、模块和接口等组成部分;重点围绕面向异构计算的软件架构设计和移植优化技术进行阐述。【结果】eMD软件系统基于GPU异构计算可实现大规模体系模拟,同时提供特色的分子动力学模拟算法和模型。【结论】eMD将充分发挥GPU异构计算算力,以提升分子动力学模拟应用效率,助力分子建模理论方法的创新应用和分子科学问题的研究。

基于2个不相交子集的MDS自对偶码构造

最大距离可分(maximum distance separable, MDS)自对偶码是一类最优线性码,在通信、数据存储和区组设计等领域有着广泛的应用,构造MDS自对偶码是当前编码理论研究的一个热点问题。文章基于有限域及其乘法群的2个不相交子集,利用广义Reed-Solomon(RS)码构造了几类新的MDS自对偶码;得到的MDS自对偶码具有灵活的长度。

The impact of demographic dynamics on food consumption and its environmental outcomes:Evidence from China

With increasing population and changing demographics,food consumption has experienced a significant transition in quantity and quality.However,a dearth of knowledge remains regarding its environmental impacts and how it responds to demographic dynamics,particularly in emerging economies like China.Using the two-stage Quadratic Almost Demand System(QUAIDS)model,this study empirically examines the impact of demographic dynamics on food consumption and its environmental outcomes based on the provincial data from 2000 to 2020 in China.Under various scenarios,according to changes in demographics,we extend our analysis to project the long-term trend of food consumption and its environmental impacts,including greenhouse gas(GHG)emissions,water footprint(WF),and land appropriation(LA).The results reveal that an increase in the proportion of senior people significantly decreases the consumption of grain and livestock meat and increases the consumption of poultry,egg,and aquatic products,particularly for urban residents.Moreover,an increase in the proportion of males in the population leads to higher consumption of poultry and aquatic products.Correspondingly,in the current scenario of an increased aging population and sex ratio,it is anticipated that GHG emissions,WF,and LA are likely to decrease by 1.37,2.52,and 3.56%,respectively.More importantly,in the scenario adhering to the standards of nutritional intake according to the Dietary Guidelines for Chinese Residents in 2022,GHG emissions,WF,and LA in urban areas would increase by 12.78,20.94,and 18.32%,respectively.Our findings suggest that changing demographics should be considered when designing policies to mitigate the diet-environment-health trilemma and achieve sustainable food consumption.

中国城市PM_(2.5)污染暴露不平等及其驱动因素——基于Theil指数和LMDI分解

聚焦大气污染物PM_(2.5),对2015~2021年污染物浓度进行人口规模赋权,构建中国城市PM_(2.5)污染暴露水平指标,基于GINI系数和Theil指数测度污染暴露不平等,并按城市行政层级、省份进行差异分解;基于对数平均迪氏指数分解法(LMDI),分别对污染暴露水平、不平等程度进行驱动因素分解,探究其变化背后的社会经济因素.结果表明:中国城市PM_(2.5)污染暴露不平等总体温和,GINI系数保持在0.2以内且呈递减趋势.不同行政级别城市间未表现出污染暴露不平等,而省际差异对污染暴露不平等的贡献达68.4%;总体上能源的污染暴露乘数、政府绿色支出能耗强度是PM_(2.5)污染暴露水平的主要抑制因素,对污染暴露水平的驱动贡献超过60%.政府支出结构、支出规模、经济发展和人口因素对PM_(2.5)污染暴露起促增作用,但各因素在不同层级的城市间具有异质性;能源的污染暴露乘数、绿色支出能耗强度对不平等的动态抑制作用弱化,主要依靠能源绿色化的治污策略面临挑战.据此提出更好发挥政府作用,持续降低中国PM_(2.5)污染暴露水平,实现环境公共服务更加均等化的政策启示.

Molecular Dynamics (MD) Applications in Materials Science and Engineering and Nanotechnology

Molecular dynamics (MD) is a computer simulation technique that helps to explore the behavior and properties of molecules and atoms. MD has been used in research and development in many spaces, including materials science and engineering and nanotechnology. MD has been proven useful in topics like the nano-engineering of construction materials, correcting graphene planar defects, studying self-assembling bio-materials, and the densification, consolidation, and sintering of nanocrystalline materials.

求MDS码权多项式的组合方法

MDS码是一种满足Singleton界的好码.由于出色的编码能力,MDS码已得到广泛的应用.MDS码的权多项式由其参数[n,k,d]完全决定.本文利用容斥原理计算MDS码中不同Hamming权的码字个数,给出了MDS码权多项式的一个新证明.设d≤w≤n,从n个位置中任选d个构成集合S.本文证明:MDS码中支集为S且在S第一个位置为1的码字个数为∑^(w-d)_(j=0)(-1)^(j)(^(w-1)_(j))q^(w-d-j).证明的关键是对支集包含于S且在S第一个位置为1的码字集使用容斥原理,并利用MDS码校验阵中任意d-1列线性无关的性质.该证明直观揭示了MDS码权多项式中各项的组合意义.相较于教科书中的证明,本文的证明不使用Mac Williams恒等式.

几类near MDS码和最优局部修复码的构造

局部修复码是一种通过局部修复提高存储节点修复效率的重要编码方法,在分布式存储和云存储中有重要应用.本文首先构造了几类维数为4或5的near MDS(near Maximum Distance Separable)码,精确计算出了它们的参数和重量分布.特别地,得到了一些参数相同但重量分布不同的near MDS码.此外,通过确定near MDS码的局部度,得到了几类距离最优和维数最优的局部修复码.这些局部修复码的参数和文献中已知最优局部修复码的参数不同.

Ultrafast magneto-optical dynamics in nickel(111)single crystal studied by the integration of ultrafast reflectivity and polarimetry probes

With the integration of ultrafast reflectivity and polarimetry probes,we observed carrier relaxation and spin dynamics induced by ultrafast laser excitation of Ni(111)single crystals.The carrier relaxation time within the linear excitation range reveals that electron-phonon coupling and dissipation of photon energy into the bulk of the crystal take tens of picoseconds.On the other hand,the observed spin dynamics indicate a longer time of about 120 ps.To further understand how the lattice degree of freedom is coupled with these dynamics may require the integration of an ultrafast diffraction probe.

Finite Deformation, Finite Strain Nonlinear Dynamics and Dynamic Bifurcation in TVE Solids with Rheology

This paper presents a mathematical model consisting of conservation and balance laws (CBL) of classical continuum mechanics (CCM) and ordered rate constitutive theories in Lagrangian description derived using entropy inequality and the representation theorem for thermoviscoelastic solids (TVES) with rheology. The CBL and the constitutive theories take into account finite deformation and finite strain deformation physics and are based on contravariant deviatoric second Piola-Kirchhoff stress tensor and its work conjugate covariant Green’s strain tensor and their material derivatives of up to order m and n respectively. All published works on nonlinear dynamics of TVES with rheology are mostly based on phenomenological mathematical models. In rare instances, some aspects of CBL are used but are incorrectly altered to obtain mass, stiffness and damping matrices using space-time decoupled approaches. In the work presented in this paper, we show that this is not possible using CBL of CCM for TVES with rheology. Thus, the mathematical models used currently in the published works are not the correct description of the physics of nonlinear dynamics of TVES with rheology. The mathematical model used in the present work is strictly based on the CBL of CCM and is thermodynamically and mathematically consistent and the space-time coupled finite element methodology used in this work is unconditionally stable and provides solutions with desired accuracy and is ideally suited for nonlinear dynamics of TVES with memory. The work in this paper is the first presentation of a mathematical model strictly based on CBL of CCM and the solution of the mathematical model is obtained using unconditionally stable space-time coupled computational methodology that provides control over the errors in the evolution. Both space-time coupled and space-time decoupled finite element formulations are considered for obtaining solutions of the IVPs described by the mathematical model and are presented in the paper. Factors or the physics influencing dynamic response and dynamic bifurcation for TVES with rheology are identified and are also demonstrated through model problem studies. A simple model problem consisting of a rod (1D) of TVES material with memory fixed at one end and subjected to harmonic excitation at the other end is considered to study nonlinear dynamics of TVES with rheology, frequency response as well as dynamic bifurcation phenomenon.

Ab initio nonadiabatic molecular dynamics study on spin–orbit coupling induced spin dynamics in ferromagnetic metals

Understanding the photoexcitation induced spin dynamics in ferromagnetic metals is important for the design of photo-controlled ultrafast spintronic device.In this work,by the ab initio nonadiabatic molecular dynamics simulation,we have studied the spin dynamics induced by spin–orbit coupling(SOC)in Co and Fe using both spin-diabatic and spin-adiabatic representations.In Co system,it is found that the Fermi surface(E_(F))is predominantly contributed by the spin-minority states.The SOC induced spin flip will occur for the photo-excited spin-majority electrons as they relax to the E_(F),and the spin-minority electrons tend to relax to the EFwith the same spin through the electron–phonon coupling(EPC).The reduction of spin-majority electrons and the increase of spin-minority electrons lead to demagnetization of Co within100 fs.By contrast,in Fe system,the E_(F) is dominated by the spin-majority states.In this case,the SOC induced spin flip occurs for the photo-excited spin-minority electrons,which leads to a magnetization enhancement.If we move the E_(F) of Fe to higher energy by 0.6eV,the E_(F) will be contributed by the spin-minority states and the demagnetization will be observed again.This work provides a new perspective for understanding the SOC induced spin dynamics mechanism in magnetic metal systems.

Theoretical and experimental investigation of the resonance responses and chaotic dynamics of a bistable laminated composite shell in the dynamic snap-through mode

The dynamic model of a bistable laminated composite shell simply supported by four corners is further developed to investigate the resonance responses and chaotic behaviors.The existence of the 1:1 resonance relationship between two order vibration modes of the system is verified.The resonance response of this class of bistable structures in the dynamic snap-through mode is investigated,and the four-dimensional(4D)nonlinear modulation equations are derived based on the 1:1 internal resonance relationship by means of the multiple scales method.The Hopf bifurcation and instability interval of the amplitude frequency and force amplitude curves are analyzed.The discussion focuses on investigating the effects of key parameters,e.g.,excitation amplitude,damping coefficient,and detuning parameters,on the resonance responses.The numerical simulations show that the foundation excitation and the degree of coupling between the vibration modes exert a substantial effect on the chaotic dynamics of the system.Furthermore,the significant motions under particular excitation conditions are visualized by bifurcation diagrams,time histories,phase portraits,three-dimensional(3D)phase portraits,and Poincare maps.Finally,the vibration experiment is carried out to study the amplitude frequency responses and bifurcation characteristics for the bistable laminated composite shell,yielding results that are qualitatively consistent with the theoretical results.

Mitochondrial recruitment in myelin:an anchor for myelin dynamics and plasticity?

Optimal propagation of neuronal electrical impulses depends on the insulation of axons by myelin,produced in the central nervous system by oligodendrocytes.Myelin is an extension of the oligodendrocyte plasma membrane,which wraps around an axon to form a compact multi-layered sheath.Myelin is composed of a substantially higher proportion of lipids compared to other biological membranes and enriched in a small number of specialized proteins.

Community structure and species diversity dynamics of a subtropical evergreen broad-leaved forest in China:2005 to 2020

Here,we characterize the temporal and spatial dynamics of forest community structure and species diversity in a subtropical evergreen broad-leaved forest in China.We found that community structure in this forest changed over a 15-year period.Specifically,renewal and death of common species was large,with the renewal of individuals mainly concentrated within a few populations,especially those of Aidia canthioides and Cryptocarya concinna.The numbers of individual deaths for common species were concentrated in the small and mid-diameter level.The spatial distribution of community species diversity fluctuated in each monitoring period,showing a more dispersed diversity after the 15-year study period,and the coefficient of variation on quadrats increased.In 2010,the death and renewal of the community and the spatial variation of species diversity were different compared to other survey years.Extreme weather may have affected species regeneration and community stability in our subtropical monsoon evergreen broad-leaved forests.Our findings suggest that strengthening the monitoring and management of the forest community will help better understand the long-and short-term causes of dynamic fluctuations of community structure and species diversity,and reveal the factors that drive changes in community structure.

Conformational dynamics as an intrinsic determinant of prion protein misfolding and neurotoxicity

The prion protein(PrP) is the key molecular and pathological mediator of prion diseases,a heterogeneous group of brain disorders with fatal outcomes.Prion diseases are rare but deserve special attention because of their unique familial,sporadic,and transmissible etiologies,all caused by a single agent:misfolded conformations of PrP.

Target layer state estimation in multi-layer complex dynamical networks considering nonlinear node dynamics

In many engineering networks, only a part of target state variables are required to be estimated.On the other hand,multi-layer complex network exists widely in practical situations.In this paper, the state estimation of target state variables in multi-layer complex dynamical networks with nonlinear node dynamics is studied.A suitable functional state observer is constructed with the limited measurement.The parameters of the designed functional observer are obtained from the algebraic method and the stability of the functional observer is proven by the Lyapunov theorem.Some necessary conditions that need to be satisfied for the design of the functional state observer are obtained.Different from previous studies, in the multi-layer complex dynamical network with nonlinear node dynamics, the proposed method can estimate the state of target variables on some layers directly instead of estimating all the individual states.Thus, it can greatly reduce the placement of observers and computational cost.Numerical simulations with the three-layer complex dynamical network composed of three-dimensional nonlinear dynamical nodes are developed to verify the effectiveness of the method.

Effects of Fe solid solute on grain boundaries of bi-crystal Cu: A molecular dynamics simulation

Grain boundaries(GBs)play a crucial role on the structural stability and mechanical properties of Cu and its alloys.In this work,molecular dynamics(MD)simulations are employed to study the effects of Fe solutes on the formation energy,excess volume,dislocations and melting behaviors of GBs in CuFe alloys.It is illustrated that Fe solute affects the structural stability of Cu GBs substantially,the formation energy of GBs is reduced,but the thickness and melting point of GBs are increased,that is,the structural stability of Cu GBs is significantly improved owing to the Fe solutes.A strong scaling law exists between the formation energy,excess volume,thickness and melting point of GBs.Therefore,Fe solid solute plays an important role in the characteristics of GBs in bi-crystal Cu.

Reactive molecular dynamics insight into the thermal decomposition mechanism of 2,6-Bis(picrylamino)-3,5-dinitropyridine

2,6-bis(picrylamino)-3,5-dinitropyridine(PYX)has excellent thermostability,which makes its thermal decomposition mechanism receive much attention.In this paper,the mechanism of PYX thermal decomposition was investigated thoroughly by the ReaxFF-lg force field combined with DFT-B3LYP(6-311++G)method.The detailed decomposition mechanism,small-molecule product evolution,and cluster evolution of PYX were mainly analyzed.In the initial stage of decomposition,the intramolecular hydrogen transfer reaction and the formation of dimerized clusters are earlier than the denitration reaction.With the progress of the reaction,one side of the bitter amino group is removed from the pyridine ring,and then the pyridine ring is cleaved.The final products produced in the thermal decomposition process are CO_(2),H_(2)O,N_(2),and H_(2).Among them,H_(2)O has the earliest generation time,and the reaction rate constant(k_(3))is the largest.Many clusters are formed during the decomposition of PYX,and the formation,aggregation,and decomposition of these clusters are strongly affected by temperature.At low temperatures(2500 K-2750 K),many clusters are formed.At high temperatures(2750 K-3250 K),the clusters aggregate to form larger clusters.At 3500 K,the large clusters decompose and become small.In the late stage of the reaction,H and N in the clusters escaped almost entirely,but more O was trapped in the clusters,which affected the auto-oxidation process of PYX.PYX's initial decomposition activation energy(E_(a))was calculated to be 126.58 kJ/mol.This work contributes to a theoretical understanding of PYX's entire thermal decomposition process.

Floquet spectrum and universal dynamics of a periodically driven two-atom system

We investigate the Floquet spectrum and excitation properties of a two-ultracold-atom system with periodically driven interaction in a three-dimensional harmonic trap.The interaction between the atoms is changed by varying the s-wave scattering length in two ways,the cosine and the square-wave modulations.It is found that as the driving frequency increases,the Floquet spectrum exhibits two main features for both modulations,the accumulating and the spreading of the quasienergy levels,which further lead to different dynamical behaviors.The accumulation is associated with collective excitations and the persistent growth of the energy,while the spread indicates that the energy is bounded at all times.The initial scattering length,the driving frequency and amplitude can all significantly change the Floquet spectrum as well as the dynamics.However,the corresponding relation between them is valid universally.Finally,we propose a mechanism for selectively exciting the system to one specific state by using the avoided crossing of two quasienergy levels,which could guide preparation of a desired state in experiments.