气体团簇形成过程的模拟计算

团簇源特性是影响激光与团簇相互作用的一个主要因素,因此团簇源的特性研究是一项非常关键的工作.本文主要从以下两个方面对气体团簇形成过程进行模拟计算:①从流体力学角度出发,讨论气体的密度、压强及温度在喷嘴轴线上的空间分布,结合汽液平衡方程分析团簇开始形成的位置;②采用液滴模型,讨论团簇尺寸随时间的变化.这些结果不仅有利于进一步研究团簇形成过程的特性,而且为激光与团簇相互作用实验的设计提供宝贵的参考.     

纳米团簇熔化过程的分子动力学模拟

本文采用分子动力学结合嵌入原子多体势,模拟了不同半径的Ni纳米团簇的升温熔化过程,研究团簇尺寸对熔点和表面能的影响.模拟结果表明:团簇的熔点显著低于体材料的熔点.团簇熔化的过程首先是在团簇的表面出现预熔,然后向团簇内部扩展,直到整个团簇完全熔为液态.在模拟的纳米尺度范围内,团簇的熔点与团簇尺寸基本成线性关系.团簇的表面能随着团簇尺寸的增大而减小,而且表面能均高于体材料的表面能.     

中等尺寸SiN团簇结构和相对稳定性的研究(21≤N≤50,N=60)

在过去二十年里,对中等尺寸硅团簇的研究一直十分活跃.为阐明低能团簇从中等到大尺寸的生长行为,我们对SiN团簇在21≤N≤50,和N=60的结构和相对稳定性进行论述.对Si21-Si29,除Si27外最低能量结构是扁长形.对N≥30,SiN团簇倾向于形成填充富勒烯结构.随着团簇尺寸的增大(N≥41),内部开始出现四面体结构,可视为金刚石晶格结构形成的初始阶段.当团簇尺寸达到N=60时,其已偏离小团簇的类分子行为,但向块体结构的转变还没完成.中等尺寸硅团簇的填充富勒烯结构可以被看作是从类分子向块体过渡的中间阶段.     

常温下氙气以及氢氙混合气体形成的团簇的特性研究

利用瑞利散射法可以对团簇的尺寸以及团簇形成的演变过程进行研究, 这种方法非常简单易行且对团簇是非破坏性的. 通过对纯氙气以及氢氙混合气体形成的团簇的瑞利散射进行测量, 研究并分析了瑞利散射强度随时间、初始背压 以及气体混合比例的变化, 由此估算了在不同情况下形成团簇的平均尺寸. 通过获得的氢氙混合气体瑞利散射强度与背压的关系I=(1.5 ×10^-5)P^6.47, 发现了混合气体中氢气对氙团簇形成的促进作用, 并从热力学和分子间作用力的角度进行了理论分析, 得到了氢氙混合气体不易于液化这一新现象, 为实现高背压下更大尺寸团簇的产生提供了可能. 所获得的结果为今后基于氙团簇的X射线产生实验, 以及基于氘氙混合气体的中子产生实验研究提供了良好的实验依据.     

铜原子纳米团簇热力学性质的分子动力学模拟研究

利用分子动力学模拟方法,研究了CuN(N=80,140,216,312,408,500,628和736)纳米团簇在热化和冷凝过程中结构和热力学性质的变化,模型采用的是Johnson的EAM作用势.模拟结果表明:铜团簇的熔点和凝固点随其尺寸线性增加,并逐渐向大块晶体靠拢;所有团簇的凝固点都低于熔点,出现凝固过程中的滞后现象;在熔点和凝固点附近,团簇都具有负热容特性,负热容是由相变前后团簇内部结构突变引起的.     

原子模拟钛中微孔洞的结构及其失效行为

六角金属由于其各向异性等特点,在塑性变形等过程中容易产生形状和构型都相对复杂的点缺陷团簇.这些团簇之间及其与运动位错等缺陷的相互作用直接影响材料的物理和力学性能.然而对相关问题的原子尺度、尤其是空位团簇的演化和微孔洞的形成乃至裂纹形核扩展等的理解还不全面.本文采用激发弛豫算法结合第一原理及原子间作用势,系统考察了钛中的空位团簇构型及不同构型间的相互转变,给出了不同尺寸空位团簇的稳定和亚稳构型、空位团簇合并分解和迁移的激发能垒等关键参数,发现较小的空位团簇形成稳定构型,较大的空位团簇呈现出空间对称分布趋势进而形成微孔洞;采用高通量分子动力学模拟系统研究了不同尺寸的空位团簇在拉应力作用下对变形过程的影响,发现这些空位团簇可以形成层错,并对微裂纹的形核产生影响.     

Tin-mZrmO2n(n=2-7，0≤m≤n)团簇结构和稳定性研究

应用密度泛函理论中的B3LYP方法对Tin-mZrmO2n (n = 2-7,0≤m≤n) 团簇的基态几何结构、相对稳定性和电子结构进行了理论研究.结果表明,与桥氧链接的Ti原子被Zr原子取代后形成的混合团簇较为稳定;在团簇尺寸一定的条件下（即n相同）,随着Zr原子数m的增加,团簇的结合能基本呈线性增大,团簇的稳定性增强;Ti、Zr、O原子之间发生了电荷转移现象,形成了稳定的Ti-O-Zr键.     

Ti_(n-m)Zr_mO_(2n)(n=2-7,0≤m≤n)团簇结构和稳定性研究

应用密度泛函理论中的B3LYP方法对Ti_(n-m)Zr_mO_(2n)(n=2-7,0≤m≤n)团簇的基态几何结构、相对稳定性和电子结构进行了理论研究.结果表明,与桥氧链接的Ti原子被Zr原子取代后形成的混合团簇较为稳定;在团簇尺寸一定的条件下(即n相同),随着Zr原子数m的增加,团簇的结合能基本呈线性增大,团簇的稳定性增强;Ti、Zr、O原子之间发生了电荷转移现象,形成了稳定的Ti-O-Zr键.     

嵌埋式InP团簇光学吸收性质的研究

利用双束共蒸发的方法制备InP∶CaF₂复合膜，InP以团簇的形式嵌埋在绝缘介质CaF₂中，团簇大小可通过改变携带气压和蒸发电流来控制.样品的TEM结果表明：InP嵌埋团簇呈多晶结构，团簇尺寸10nm左右.研究了该复合膜的线性光吸收性质，半导体InP团簇表现出明显的量子效应，其吸收边随着团簇尺寸的减小发生了蓝移. 关键词：     

铜原子纳米团簇热力学性质的分子动力学模拟研究

本文利用分子动力学模拟方法,研究了CuN(N=80、140、216、312、408、500、628和736)纳米团簇在热化和冷凝过程中结构和热力学性质的变化,模型采用的是Johnson的EAM作用势.模拟结果表明:铜团簇的熔点和凝固点随其尺寸线性增加,并逐渐向大块晶体靠拢;所有团簇的凝固点都低于熔点,出现凝固过程中的滞后现象;在熔点和凝固点附近,团簇都具有负热容特性,负热容是由相变前后团簇内部结构突变引起的.     

Competition between face-centered cubic and icosahedral cluster structures

The binding energy of atoms in icosahedral and face-centered-cubic clusters is calculated numerically for pairwise Morse-potential interactions between atoms and for clusters containing from 561 to 923 atoms, which corresponds to gradual filling of the sixth layer of the icosahedral cluster. Perturbation theory is used to calculate the cluster binding energy, in which the small parameter is the ratio of the interaction energy between non-nearest neighbor atoms to the interaction energy between nearest neighbors. Values of the Morse interaction potential parameter are found for which the energies of clusters with different structures coincide. Under the conditions used in these computations, the strain energy of a cluster can be neglected. Although the contribution of the interaction energy between non-nearest neighbors to the total cluster energy is small, it turns out to be important in finding the level crossing parameter. Zh. éksp. Teor. Fiz. 112, 1082–1090 (September 1997)     

用激光拉曼光谱研究液态乙醇的水合作用过程

为研究室温下乙醇-水二元混合物内部的分子间缔合情形,测得了不同体积配比溶液的拉曼光谱,发现位于2 800~3 050 cm-1波数区间的C—H伸缩振动频率随乙醇中加入水量的增加整体呈现蓝移趋势,而位于1 048 cm-1附近的CO伸缩振动频率的变化规律却与此相反。分析认为,这种现象主要由溶液内部分子间发生的不同水合作用所致,并据此阐明了液态乙醇的水合作用过程:水分子首先与纯乙醇中的自缔合短链发生氢键缔合作用,形成了含有较多乙醇分子数的乙醇水合团簇,直到溶液中水的体积含量达到50%时,乙醇的水合作用达到暂时饱和;而当水的体积含量继续增加到70%以后,水分子致使原有乙醇水合团簇解离形成较小尺寸的团簇,并与解离点位上的乙醇分子羟基发生进一步水合作用;而后,当水体积含量增至一定程度后,还会导致乙醇分子疏水基CH基团与水分子间形成弱氢键C—H…O。     

Three-alpha model for12C

In the introduction it is shown how the Pauli principle can be taken into account for cluster model calculations with two clusters in a very simple way. The effect of the Pauli principle shows up in the interaction of the clusters which has the form of a two particle central interaction. With no special assumption about this interaction it is expanded in an orthogonal system, of which three terms are taken into account. The parameters in this expansion are determined from the positions of the energy levels. Two possible fits are given.     

Active transport and cluster formation on 2D networks

We introduce a model for active transport on inhomogeneous networks embedded in a diffusive environment which is motivated by vesicular transport on actin filaments. In the presence of a hard-core interaction, particle clusters are observed that exhibit an algebraically decaying distribution in a large parameter regime, indicating the existence of clusters on all scales. The scale-free behavior can be understood by a mechanism promoting preferential attachment of particles to large clusters. The results are compared with a diffusion-limited aggregation model and active transport on a regular network. For both models we observe aggregation of particles to clusters which are characterized by a finite size scale if the relevant time scales and particle densities are considered.     

超短脉冲强激光与团簇的相互作用

超短脉冲强激光与团簇的相互作用已被证明能够产生能量高达ＭｅＶ量级的高能离子和中子以及非常强的Ｘ射线辐射。广阔好原子团簇在超短脉冲强激光场的作用下的加热、电离和膨胀等机制,对这种相互作用的深入研究可能会对激光核聚变和Ｘ射线激光等应用领域产生重大影响。     

Clusterized nuclear matter in the (proto-)neutron star crust and the symmetry energy

Though generally agreed that the symmetry energy plays a dramatic role in determining the structure of neutron stars and the evolution of core-collapsing supernovae, little is known in what concerns its value away from normal nuclear matter density and, even more important, the correct definition of this quantity in the case of unhomogeneous matter. Indeed, nuclear matter traditionally addressed by mean-field models is uniform while clusters are known to exist in the dilute baryonic matter which constitutes the main component of compact objects outer shells. In the present work we investigate the meaning of symmetry energy in the case of clusterized systems and the sensitivity of the proto-neutron star composition and equation of state to the effective interaction. To this aim an improved Nuclear Statistical Equilibrium (NSE) model is developed, where the same effective interaction is consistently used to determine the clusters and unbound particles energy functionals in the self-consistent mean-field approximation. In the same framework, in-medium modifications to the cluster energies due to the presence of the nuclear gas are evaluated. We show that the excluded volume effect does not exhaust the in-medium effects and an extra isospin and density-dependent energy shift has to be considered to consistently determine the composition of subsaturation stellar matter. The symmetry energy of diluted matter is seen to depend on the isovector properties of the effective interaction, but its behavior with density and its quantitative value are strongly modified by clusterization.     

Quark-clustering in cold quark matter

Quarks are proposed to be grouped together to make quark-clusters due to the strong interaction in cold quark matter at a few nuclear densities, because a weakly coupling treatment of the interaction between quarks there would be inadequate. Cold quark matter is then conjectured to be in solid state (i.e., forming a crystal structure) if the inter-cluster potential is deep enough to localize clusters in lattice. Such a solid state of cold quark matter would be very necessary for us to understand different manifestations of pulsar-like compact stars, and could not be ruled by first principles.     

The Pion-Recoil Current and Quark-Cluster Effects of Electromagnetic Form Factors of Deuteron

The electromagnetic form factors of deuteron are investigated on hybrid quarkhadron model, whexe meson exchange and six-quark clusters are taken into account. It is found that pion-recoil current and six-quark clusters have important effects on charge form factor, magnetic structure function and tensor polarization, which are all sensitive to the interaction between nucleons. The theoretical predictions agree well with new experimental data.