Quantum molecular dynamics simulation formultifragmentation resulting from an expandingnuclear matter

Quantum molecular dynamics (QMD) is used to investigate multifragmentation resulting from an expanding nuclear matter. Equation of state, the structure of nuclear matter and symmetric nu-clear matter is discussed. Also, the dependence of the fragment mass distribution on the initial temperature (Tinit) and the radial flow velocity (h) is studied. When h is large, the distribution shows exponential shape, whereas for small h, it obeys the exponentially falling distribution with mass number. The cluster formation in an expanding system is found to be different from the one in a thermally equilibrated system. The used Hamiltonian has a classical kinetic energy term and an effective potential term composed of four parts.

Molecular Dynamics Study on Mechanical Properties in the Structure of Self-Assembled Quantum Dot

Stress and strain in the structure of self-assembled quantum dots constructed in the Ge/Si(001) system is calculated by using molecular dynamics simulation. Pyramidal hut cluster composed of Ge crystal with {105} facets surfaces observed in the early growth stage are computationally modeled. We calculate atomic stress and strain in relaxed pyramidal structure. Atomic stress for triplet of atoms is approximately defined as an average value of pairwise (virial) quantity inside triplet, which is the product of vectors between each two atoms. Atomic strain by means of atomic strain measure (ASM) which is formulated on the Green’s definition of continuum strain. We find the stress (strain) relaxation in pyramidal structure and stress (strain) concentration in the edge of pyramidal structure. We discuss size dependency of stress and strain distribution in pyramidal structure. The relationship between hydrostatic stress and atomic volumetric strain is basically linear for all models, but for the surface of pyramidal structure and Ge-Si interface. This means that there is a reasonable correlation between atomic stress proposed in the present study and atomic strain measure, ASM.

Tunneling Dynamics of Two-Species Molecular Bose-Einstein Condensates

We study tunneling dynamics of atomic group in two-species molecular Bose-Einstein condensates. It is shown that the tunneling of the atom group depends on not only the tunneling coupling constant between the atomic pair molecular condensate and the three-atomic group molecular condensate, but also the inter-molecular nonlinear interactions and the initial number of atoms in these condensates. It is discovered that besides oscillating tunneling current between the atomic pair molecular condensate and the three-atomic group molecular condensate, the nonlinear atomic group tunneling dynamics sustains a self-maintained population imbalance: a macroscopic quantum self-trapping effect.

Rate Coecients and Kinetic Isotope E ects of Cl+XCl→XCl+Cl(X=H,D,Mu)Reactions from Ring Polymer Molecular Dynamics

The ring-polymer molecular dynamics(RPMD)was used to calculate the thermal rate coefficients and kinetic isotope effects of the heavy-light-heavy abstract reaction Cl+XCl→XCl+Cl(X=H,D,Mu).For the Cl+HCl reaction,the excellent agreement between the RPMD and experimental values provides a strong proof for the accuracy of the RPMD theory.And the RPMD results are also consistent with results from other theoretical methods including improved-canonical-variational-theory and quantum dynamics.The most novel finding is that there is a double peak in Cl+MuCl reaction near the transition state,leaving a free energy well.It comes from the mode softening of the reaction system at the peak of the potential energy surface.Such an explicit free energy well suggests strongly there is an observable resonance.And for the Cl+DCl reaction,the RPMD rate coefficient again gives very accurate results compared with experimental values.The only exception is at the temperature of 312.5 K,results from RPMD and all other theoretical methods are close to each other but slightly lower than the experimental value,which indicates experimental or potential energy surface deficiency.

Ring-Polymer Molecular Dynamics Studies of Thermal Rate Coefficients for Reaction F+H2O→HF+OH

The prototype tetra-atomic reaction F+H2O→HF+OH plays a significant role in both atmospheric and astronomical chemistry.In this work,thermal rate coefficients of this reaction are determined with the ring polymer molecular dynamics(RPMD)method on a full-dimensional potential energy surface(PES).This PES is the most accurate one for the title reaction,as demonstrated by the correct barrier height and reaction energy,compared to the benchmark calculations by the focal point analysis and the high accuracy extrapolated ab initio thermochemistry methods.The RPMD rate coefficients are in excellent agreement with those calculated by the semiclassical transition state theory and a two-dimensional master equation technique,and some experimental measurements.As has been found in many RPMD applications,quantum effects,including tunneling and zero-point energy effects,can be efficiently and effectively captured by the RPMD method.In addition,the convergence of the results with respect to the number of beads is rapid,which is also consistent with previous RPMD applications.

Path Integral Molecular Dynamics Simulation on Atomic Distribution in Amorphized Ice Ic

We have investigated the effects of compression and quantization on atomic distribution in ice Ic and in its compressed states at 77 K and 10 K, using the path integral molecular dynamics (PIMD) simulations over wide range of volume. It has been found that the high density amorphous ice (HDA) is attained by compression but volume range to retain ice structure is wider at 10 K than 77 K. We have discovered that quantum dispersion of atoms in ice Ic at 10 K induces non-zero probability that hydrogen-bonded H2O molecular molecules are oriented nonlinearly in the crystal structure, which was believed to contain exclusively linear orientation of hydrogen-bonded molecular pairs in this ice. It has been found that for HDA there is each non-zero probability of orientational disorder of hydrogen-bonded H2O pairs, of such uniform distribution of H atoms as observed in supercritical fluids in general, and of H atoms located at the O-O midpoint. The present PIMD simulations have revealed that these observed anomalous characteristics of atomic distribution in HDA are caused by both quantization of atoms and compression of the system.

富含双键咪唑啉在饱和CO_(2)盐水中缓蚀行为研究

目的合成含有两个双键的亚油酸咪唑啉,与传统的含有单个双键油酸咪唑啉对比,研究其结构对其缓蚀性能的影响。方法在60℃下将Q235钢浸泡于饱和CO_(2)的3%(w)NaCl溶液中,通过失重、电化学测试和缓蚀效率测试,并通过表面分析方法观察腐蚀后钢片形貌变化,最后通过理论计算对合成缓蚀剂进行性能研究。结果电化学与失重结果显示在加入质量浓度为200 mg/L的亚油酸咪唑啉后,缓蚀效率能达到90%,缓蚀性能优于常见的油酸咪唑啉。在结构上,由于亚油酸咪唑啉分子比油酸咪唑啉多了一个双键,增加了咪唑啉缓蚀剂的吸附位点,使其能更好地吸附于金属的表面。结论亚油酸咪唑啉对碳钢有很好的缓蚀性能;在同等实验条件下,缓蚀性能优于油酸咪唑啉;其吸附满足Langmuir吸附等温线;吸附过程中主要通过N—Fe键吸附在Fe表面。

Materials Studio软件在计算化学和计算材料学课程教学中的应用

将Materials Studio软件使用引入计算化学和计算材料学等课程教学,采取“计算理论方法讲解+计算软件实践操作科研案例”模式进行高效课程教学,实现科研反哺高质量教学。让学生在软件实践操作中运用、巩固理论知识概念,实现理论方法水平和软件操作技能的双重提升。同时使课程教学内容变得形象具体,激发学生对计算化学和计算材料学课程的学习兴趣,培养学生的科研思维和探索能力,实现教学支撑高水平科研。

QMD模型的改进及其在低能重离子反应中的应用

丰中子核以及重核熔合机制的研究以及中能重离子碰撞中多重碎裂的研究都迫切需要一个统一的、自洽的微观动力学模型.经过对量子分子动力学模型进行根本的改进,发展了一个新的、适用于低能以及中能重离子反应的统一描述的微观动力学模型.改进的量子分子动力学(ImQMD)模型能够将整个熔合反应过程中的动力学效应、同位旋效应以及弹靶质量不对称效应等比较全面地、自洽地考虑进来,从而给熔合反应的研究提供了一个新的途径.ImQMD模型能够很好地再现一系列核的基态性质以及10多个熔合反应的激发函数(包括丰中子核熔合体系以及实验最新测量的132Sn+64Ni熔合体系).此外还运用该模型初步探索了重核熔合过程中复合体系的寿命与体系的入射能量、体系大小以及体系的中子质子比的依赖关系.

含Cl反应力场ReaxFF的评估

为考察反应分子力场ReaxFF对高氯酸铵(AP)推进剂材料模拟的适应性,从文献中选取了两种含C/H/O/N/Cl有机反应力场,对AP系统中含Cl的典型小分子进行结构和能量扫描计算,并对AP高温裂解过程进行了反应分子动力学模拟。通过对比反应力场与量子力学计算结果发现,现有的含Cl有机反应力场在计算HCl以及部分含H、Cl元素的小分子能量时表现较好,但无法合理描述含高价Cl小分子以及含N、O元素小分子的化学键形成和断裂行为。根据力场分子动力学模拟结果的物种分析,现有的反应力场模拟获得了H_(2)O、O_(2)、NH_(3)、HCl等产物小分子,但未能复现ClO_(2)、HClO 4等高价Cl产物以及NO_(2)、N_(2)O的生成,与实验观测有显著差距。

计算机模拟仿真技术在智能涂层领域的研究进展

传统的实验试做法在智能涂层的研究方面存在研究效率较低、机理解释不清晰等缺陷,为了更好地为智能涂层结构设计提供有效指导,计算机模拟仿真技术在智能涂层领域被广泛应用。介绍了智能涂层研究领域最常用的3种计算机模拟仿真技术,根据模拟尺度从小到大分别为量子化学计算、分子动力学模拟以及有限元分析,对其在智能涂层研究领域的具体应用进行了讨论。总结了3种模拟仿真技术存在的优势和适用范围,为智能防腐涂层、自愈合涂层、光热响应涂层的研究提出了建议。最后,对计算机模拟仿真技术尚存在的一些问题进行了阐述并展望了其在智能涂层领域应用的发展方向。

月桂酸咪唑啉对铜在盐酸溶液中缓蚀行为研究

通过电化学方法中动电位极化曲线和电化学阻抗谱研究月桂酸咪唑啉在0.5 mol/L盐酸中对铜的缓蚀行为,采用量子化学计算(Gaussian)、分子动力学模拟(MD)的方法探究月桂酸咪唑啉的缓蚀机理。研究结果表明:0.1 mmol/L月桂酸咪唑啉对0.5 mol/L盐酸中铜的缓蚀效率最高,为96.58%,增大浓度反而会降低缓蚀效率;月桂酸咪唑啉以物理吸附和化学吸附两者结合的方式形成吸附膜,吸附膜相对致密,其中咪唑啉环呈现平行吸附的特点。

A possible probe to neutron-skin thickness by fragment parallel momentum distribution in projectile fragmentation reactions

Neutron-skin thickness is a key parameter for a neutron-rich nucleus;however,it is difficult to determine.In the framework of the Lanzhou Quantum Molecular Dynamics(LQMD)model,a possible probe for the neutron-skin thickness(δ_(np))of neutron-rich ^(48)Ca was studied in the 140A MeV ^(48)Ca+^(9)Be projectile fragmentation reaction based on the parallel momentum distribution(p∥)of the residual fragments.A Fermi-type density distribution was employed to initiate the neutron density distributions in the LQMD simulations.A combined Gaussian function with different width parameters for the left side(Γ_(L))and the right side(Γ_(R))in the distribution was used to describe the p∥of the residual fragments.Taking neutron-rich sulfur isotopes as examples,Γ_(L) shows a sensitive correlation withδ_(np) of ^(48)Ca,and is proposed as a probe for determining the neutron skin thickness of the projectile nucleus.

环保型缓蚀剂壳寡糖对304不锈钢化学机械抛光的影响

为研究环保型缓蚀剂壳寡糖对304不锈钢化学机械抛光过程和抛光效果的影响,探讨其在抛光过程中与金属表面的作用方式及吸附机制,采用化学机械抛光试验、接触角测量、扫描电子显微镜(SEM)和X-射线色散能谱仪(EDS)分析等方法,研究壳寡糖有机分子对304不锈钢化学机械抛光的影响,采用量子化学计算研究壳寡糖分子的全局反应参数,分析计算反应活性位点,采用分子动力学模拟有机分子在金属表面的吸附并分析活性原子的径向分布。结果表明:CMP抛光过程中添加壳寡糖能够通过吸附作用在304不锈钢表面形成一层疏水性的薄膜,抑制氧化剂对不锈钢表面的刻蚀,提高抛光后的表面质量;在壳寡糖质量浓度为400 mg/L时得到表面粗糙度为1.65 nm的最佳表面质量。量子化学研究表明,壳寡糖的活性反应位点主要为O原子,能够在金属表面形成多中心吸附。分子动力学模拟表明,壳寡糖有机分子能够平行吸附在金属表面,有机分子中的O原子能够与铁原子形成配位键,在吸附中占据主导地位。

计算化学模拟分析蓝晶石族矿物与石英的浮选机理

采用量子化学计算、分子动力学模拟等手段,对矿物晶体结构和表面性质、矿物与浮选药剂的作用机理进行系统分析,探讨了蓝晶石族矿物与石英的浮选机理。结果表明,蓝晶石、红柱石、硅线石与石英表面性质差异性决定了其可浮性差异,柠檬酸能增加蓝晶石族矿物与石英之间的可浮性差异;计算化学模拟结果与浮选试验规律相吻合。

EQMD模型在轻核奇异结构研究中的应用

应用一种扩展的分子动力学模型(Extension of quantum molecular dynamics,EQMD)研究了轻核的晕结构和团簇结构。对于晕结构,详细讨论了晕结构核在EQMD模型框架下的初始化,给出了14Be、17B、19C和22C的晕核结构性质和物质密度分布,讨论了价中子波包宽度、核芯核子的波包宽度以及核芯的形态对于晕结构存在的重要性。对于团簇结构,给出了EQMD模型框架下对于轻的4n核的α团簇态的描述结果,讨论了不同团簇态的稳定性、结合能以及不同核子的波包宽度,指出了团簇态在自由演化过程中的α之间能量流动性质。并讨论了4-α正四面体结构作为16O基态的可能性。

Molecular Modeling of the Chain Structures of Polybenzoxazines

The structures and properties of benzoxazines were investigated by virtue of molecular modeling at a molecular level. By means of Cerius software(version 4.0) supplied by Molecular Simulations Inc., the molecular mechanics and the molecular dynamics were performed under a PCFF force field. Five kinds of the polymeric chains of benzoxazines were created by using polymer builder and energy minimization. The relaxation process was conducted with both energy minimization and molecular dynamics.

Quantum Mechanical Analysis of Sodium Alginate Effects on the Konjac Glucomannan Stability

Konjac glucomannan （KGM） and sodium alginate were chosen as the research objects, and the hydrogen bond conformation of compound system was studied with the molecular dynamics simulation, which simulated the energy variety in composite process. Combining with Hamiltonian in quantum mechanics calculation, the mechanism of hydrogen bond in KGM and sodium alginate compound system stability was analyzed from a micro angle. The results showed that, the hydrogen bonds occurring between the molecule of KGM and sodium alginate are in large number, and they mainly appeared between the -OH on C（6）, C（3） in the mannose residues of KGM and C（2）, C（3） of sodium alginate. The formation of hydrogen bonds results in the energy expectation value of the Hamiltonian thermal density matrix of the compound system to be negative, the energy of the system to decrease, and the compounds tending to form stable conformations.

Crossed Molecular Beams and Theoretical Studies of the O(~3P)+1,2-Butadiene Reaction:Dominant Formation of Propene+CO and Ethylidene+Ketene Molecular Channels

Detailed understanding of the mechanism of the combustion relevant multichannel reactions of O(3P) with unsaturated hydrocarbons (UHs) requires the identification of all primary reaction products, the determination of their branching ratios and assessment of intersystem crossing (ISC) between triplet and singlet potential energy surfaces (PESs). This can be best achieved combining crossed-molecular-beam (CMB) experiments with universal, soft ionization, mass-spectrometric detection and time-of-flight analysis to high-level ab initio electronic structure calculations of triplet/singlet PESs and RRKM/Master Equation computations of branching ratios (BRs) including ISC. This approach has been recently demonstrated to be successful for O(3P) reactions with the simplest UHs (alkynes, alkenes, dienes) containing two or three carbon atoms. Here, we extend the combined CMB/theoretical approach to the next member in the diene series containing four C atoms, namely 1,2-butadiene (methylallene) to explore how product distributions, branching ratios and ISC vary with increasing molecular complexity going from O(3P))+propadiene to O(3P)+1,2-butadiene. In particular, we focus on the most important, dominant molecular channels, those forming propene+CO (with branching ratio ∽0.5) and ethylidene+ketene (with branching ratio ∽0.15), that lead to chain termination, to be contrasted to radical forming channels (branching ratio ∽0.35) which lead to chain propagation in combustion systems.

基于Singularity的分子动力学软件Quantum Espresso容器部署与测试

为测试超级计算机上基于Singularity容器技术的部署方法对应用软件部署流程和性能的影响,分别基于Singularity容器技术和源码直接编译两种方式部署基准测试程序和开源分子动力学软件QuantumEspresso,并通过通用x86、国产ARM两种超级计算机平台进行测试,测试算例涵盖不同并行规模和计算模式,对两种部署方式的计算性能进行比较。实验结果表明,在x86计算平台上使用Singularity容器技术成功部署Quantum Espresso后,其技术经验可以较为轻易地迁移到国产ARM计算平台上。在两种计算平台上,相较于直接编译,基于Singularity容器技术的部署方式性能损失约为1%~3%。对于分子动力学软件QuantumEspresso,容器安装具有良好的可移植性,不论是传统x86平台还是国产ARM平台,容器安装带来的性能损失均微乎其微。