Light neutron-rich nuclei studied with antisymmetrized molecular dynamics

Structure study of neutron-rich isotopes of Li, Be, B, and C with the antisymmetrized molecular dynamics (AMD) is reported. Good reproduction of various observed data by AMD is demonstrated. AMD wave functions which reproduce data well show large change of structure when neutron number increases. Clustering structure is predicted around neutron driplines of Be and B, while large oblate deformation with neutron skin is predicted around neutron dripline of C.     

Tensor optimized antisymmetrized molecular dynamics for relativistic nuclear matter

We apply a newly developed many-body theory, tensor optimized antisymmetrized molecular dynamics (TOAMD), to nuclear matter using a relativistic bare nucleon-nucleon interaction in the relativistic framework. It becomes evident that the tensor interaction plays an important role in nuclear many-body system due to the role of the pion in a strongly interacting system. We take the relativistic nuclear matter (RNM) wave function as a basic state and add tensor and short-range correlation operators in the form of pion and omega-meson correlation functions acting on the RNM wave function using the concept of TOAMD. We use the Monte Carlo (Metropolis) method based on the Gaussian integration and the second quantization method for antisymmetrization to calculate all the matrix elements of the many-body Hamiltonian. We write the whole formula of the TOAMD method for numerical calculations of the nuclear binding and saturation properties of nuclear matter using one-boson exchange potential.     

The mass distribution of 238U photofission fragments

The mass distribution of the ²³⁸U photofission fragments formed under γ-quanta action is analyzed in the range of excitation energies of a fissile nucleus from 5 to 20 MeV. The influence on the ratio of asymmetric and symmetric photofission of the ²³⁸U structure and excitation energy of a fissile nucleus is discussed. A combined analysis and the comparison of the behavior of the asymmetric and symmetric modes of photofission were conducted for the first time. The results we obtained are compared with the prediction of the multimode model of the dependence of fission modes on the nuclear excitation energy.     

铁冲击相变的分子动力学研究

用分子动力学方法模拟了单晶铁(Fe)在一定初始温度下冲击相变(α相→ε相)的微观过程，结果显示温度会导致冲击相变压力阈值降低.基于此微观过程，对加卸载波系的传播规律进行了相应计算和分析，结果表明在卸载过程中逆相变波(ε相→α相)相对于波前以当地纵波声速传播，而相对波后以亚声速传播，这可由卸载压力-密度曲线给出相应解释；计算了不同初态的卸载压力-密度状态曲线，并给出了逆相变带的分布，其分布规律显示了卸载过程逆相变的滞后现象. 关键词： 分子动力学 多体势 冲击波 相变     

The dynamical description of the mass distribution of fission fragments

The variances of the mass distribution of fission fragments for nuclei in the fissility parameter range 30 < Z²/A < 40 have been calculated. The Fokker-Planck equation for the distribution function of collective variables is used as a dynamical equation to describe the descent of the fissioning nucleus from the saddle to scission. The calculations reproduce the experimentally observed increase of the mass variances with a growth of the parameter Z²/A. The increase of the calculated variances is due to a considerable decrease in the stiffness coefficients corresponding to the saddle points for heavy fissioning nuclei and to the non-equilibrium character of the descent.     

Properties of hadron and quark matter studied with molecular dynamics

We study the hadron-quark phase transition in a molecular dynamics (MD) of quark degrees of freedom. The hadron state at low density and temperature, and the deconfined quark state at high density and temperature are observed in our model. We investigate the equations of state and draw the phase diagram at wide baryon density and temperature range. We also discuss the transport property, e.g. viscosity, of $q\bar q$ matter. It is found that the ratio of the shear viscosity to the entropy density is less than one for quark matter.     

Total kinetic energies and mass yield distributions of Cf fission fragments

The variation in the mass yield distribution of the spontaneous fission of ²⁵²Cf as a function of the total kinetic energy (TKE) of the two fragments is investigated. With increasing TKE the peaks of the mass yield distributions become narrower.     

纳米铜团簇凝结规律的分子动力学研究

采用分子动力学方法对包含147，309和561个原子数的液态纳米铜团簇凝结过程进行模拟研 究，结果表明降温速率及团簇原子数对凝结得到常温下的固态团簇结构有重要影响：在模拟 时间内，降温速度越慢，团簇原子数越少，凝结得到铜团簇越倾向生成二十面体结构，反之 则倾向生成面心立方结构.同时探讨了该现象的物理机理. 关键词： 铜团簇 凝结 结构 分子动力学     

Low-frequency molecular dynamics studied by spin-lock field cycling imaging

Spin-lock adiabatic field cycling imaging (SLOAFI) relaxometry was shown to be a useful technique for obtaining a fast study of spin-lattice relaxation dispersion in the rotating frame. The aim of the present article is to describe some technical aspects of the experiment in more detail, while showing simple examples that can be compared with laboratory frame relaxation. We also present here a general discussion of the equations for an off-resonance experiment used to analyze low-frequency molecular dynamics.     

飞秒时间分辨质谱和光电子影像对分子激发态动力学的研究

分子量子态的研究,特别是分子激发态演化过程的研究不仅可以了解分子量子态的基本特性和量子态之间的相互作用,而且可以了解化学反应过程和反应通道间的相互作用.飞秒时间分辨质谱和光电子影像是将飞秒抽运-探测分别与飞行时间质谱和光电子影像相结合的超快谱学方法,为实现分子内部量子态探测,研究分子量子态相互作用及超快动力学过程提供了强有力的工具,可以在飞秒时间尺度下研究单分子反应过程中的光物理或光化学机理.本文详细介绍了飞秒时间分辨质谱和光电子影像的技术原理,并结合本课题组的工作,展示了这两种方法在量子态探测及相互作用研究领域,特别是激发态电子退相、波包演化、能量转移、分子光解动力学以及分子激发态结构动力学研究中的广泛应用.最后,对该技术的发展前景以及进一步的研究工作和方向进行了展望.     

Energy transfer under impact load studied by molecular dynamics simulation

The process of amorphous silica clusters impact on a crystal silicon substrate is studied by molecular dynamics simulation, focusing on the energy transfer between clusters and the substrate under different impact conditions such as cluster size, impact velocity, and incidence angle. The impact process is divided into cluster deformation stage, cluster resilience stage, and cluster rebound stage according to the courses of energy change during the impact process. The simulation elucidates that the time of impact process of every cluster is only related to cluster size and is independent of impact velocity and incidence angle. The translational energy loss of the cluster and the potential energy increment of the substrate during cluster deformation stage, and the dissipation energy of system are independent of cluster size under the same impact energy and incidence angle. And the translational energy loss of the cluster during cluster rebound stage changes from energy absorption to energy release after the incidence angle becomes more than 60°. The rotational energy of the cluster may be omitted when the incidence angle is less than 15°. The ratios of the rotational energy increment of the cluster, the kinetic energy increment, and the potential energy increment of the substrate to the translational energy loss of the cluster are obviously influenced by impact conditions. And the ratios of the increment of the other categories of energy to the translational energy loss of the cluster are not sensitive to impact conditions.     

Complete mass spectra ofq\bar q andQ\bar q mesons with improved Bethe-Salpeter dynamics of confinementmesons with improved Bethe-Salpeter dynamics of confinement

The Bethe-Salpeter (bs) dynamics of harmonic confinement developed byanm and collaborators over the last three years and already applied with considerable experimental success to various hadron spectra and coupling structures has been significantly improved through (i) a more exact treatment of a certain momentum-dependent operator \(\hat Q_q \) appearing in thebs equation, using the techniques of SO (2, 1) Lie algebra, and (ii) a sharpened definition of theqcd Coulomb term, so as to yield unambiguous values for different flavour sectors. The resulting mass spectra of light \((q\bar q)\) meson towers and semi-heavy \((Q\bar q)\) quarkonia which are most sensitive to the improved treatment of \(\hat Q_q \) , reveal excellent agreement with experiment, one in which only slight changes in the reduced spring constant \((\tilde \omega )\) and quark masses (m _q ) over the earlier parametrizations are involved. These changes are however found to have a negligible effect on the (already good) numerical values of the other predictions (electroweak and pionic couplings) depending on the \(q\bar q\) andqqq wave functions. A critical assessment of the strong and weak points of this method is madevis-a-vis other related approaches.     

Transport properties of cholesteric liquid crystals studied by molecular dynamics simulation

We have studied the transport properties of a cholesteric liquid crystal by molecular dynamics simulation. The molecules consist of six soft ellipsoids of revolution, the axes of which are perpendicular to the line connecting their centres of symmetry. The angle between the symmetry axes of two adjacent ellipsoids is 7.5°, so the molecules are twisted. At high densities they form a cholesteric phase where their twist axes are oriented around the cholesteric axis and the symmetry axes of the ellipsoids are approximately parallel to the local director. We have been particularly interested in thermomechanical coupling or the Lehmann effect, which arises when a temperature gradient parallel to the cholesteric axis induces a torque that rotates the director. The converse is also possible: rotation of the director can drive a heat current. The thermal conductivity, the twist viscosity, the cross-coupling coefficient between the temperature gradient and the torque, and the cross-coupling coefficient between the director angular velocity and the heat current have been calculated by non-equilibrium molecular dynamics simulation methods (NEMD) and by evaluation of the Green-Kubo relations from equilibrium simulations. Two ensembles have been utilized: the ordinary canonical ensemble and another ensemble where the director angular velocity is constrained to be a constant of motion. All the methods give consistent results for the twist viscosity and the thermal conductivity. The NEMD estimates of the cross-coupling coefficients agree within a relative error of 20%. This is consistent with the Onsager reciprocity relations that state that the two cross-coupling coefficients should be equal. The relative error of the Green-Kubo estimates is about 100% even though the order of magnitude is the same as that of the NEMD estimates.     

Single nanoparticle quantum dynamics studied by the photon distribution function

The blinking fluorescence of a single nanoparticle excited by CW laser radiation was studied. In the case of a low time resolution setup, blinking fluorescence appears to be a continuous emission. Blinking can nevertheless be established if we measure the photon distribution function in such quasi-continuous fluorescence.     

Fine structures by deformation in the mass energy distribution of fission fragments

It is shown within a seission point model that for a fixed mass and charge fragmentation the potential energy of the scission configuration has several minima as a function of the deformation parameters of the fragments. The scission at these minima leads to a relatively enhanced yield of the fragments with a certain TKE and creates fine structures in the TKE-mass distribution which are different from those produced by the odd-even effect.     

温度对吡啶离子液体性质影响的分子动力学模拟研究

运用分子动力学模拟方法研究了温度对三种吡啶离子液体[BPy][BF4]、[HPy][BF4]、[OPy][BF4]热力学性质的影响, 得到了每个体系的密度、自扩散系数、电导率和黏度等. 研究结果表明: 随着温度升高, 同一种离子液体的密度减小, 阴阳离子的自扩散系数明显增大, 电导率升高, 而黏度降低. 在同一温度下, 随着阳离子上烷基链的增长, 离子液体的密度减小, 但热力学性质的变化规律并不完全同步. 烷基链长最短的[BPy][BF4]的自扩散系数和电导率在每个温度下均为最大, 而黏度最小; 但烷基碳链更长的[OPy][BF4]和[HPy][BF4]的各种性质相差不大,甚至当温度大于323K时, 烷基链较长的[OPy][BF4]的自扩散系数比[HPy][BF4]的大.     

温度对吡啶离子液体性质影响的分子动力学模拟研究

运用分子动力学模拟方法研究了温度对三种吡啶离子液体[BPy][BF_4]、[HPy][BF_4]、[OPy][BF_4]热力学性质的影响,得到了每个体系的密度、自扩散系数、电导率和黏度等.研究结果表明:随着温度升高,同一种离子液体的密度减小,阴阳离子的自扩散系数明显增大,电导率升高,而黏度降低.在同一温度下,随着阳离子上烷基链的增长,离子液体的密度减小,但热力学性质的变化规律并不完全同步.烷基链长最短的[BPy][BF_4]的自扩散系数和电导率在每个温度下均为最大,而黏度最小;但烷基碳链更长的[OPy][BF_4]和[HPy][BF_4]的各种性质相差不大,甚至当温度大于323 K时,烷基链较长的[OPy][BF_4]的自扩散系数比[HPy][BF_4]的大.