Understanding Molecular Dynamics with Stochastic Processes via Real or Virtual Dynamics

Molecular dynamics with the stochastic process provides a convenient way to compute structural and thermodynamic properties of chemical, biological, and materials systems. It is demonstrated that the virtual dynamics case that we proposed for the Langevin equation[J. Chem. Phys. 147 , 184104 (2017)] in principle exists in other types of stochastic thermostats as well. The recommended "middle" scheme[J. Chem. Phys. 147 , 034109 (2017)] of the Andersen thermostat is investigated as an example. As shown by both analytic and numerical results, while the real and virtual dynamics cases approach the same plateau of the characteristic correlation time in the high collision frequency limit, the accuracy and efficiency of sampling are relatively insensitive to the value of the collision frequency in a broad range. After we compare the behaviors of the Andersen thermostat to those of Langevin dynamics, a heuristic schematic representation is proposed for understanding efficient stochastic thermostatting processes with molecular dynamics.     

弹性力学问题的虚边界元-配点法

本文提出虚边界方法,建立了离散化虚边界元-配点法,给出了离散化求系数的积分解析式。本文方法完全避免了边界奇异积分及其复杂耗时的运算,成功地提高了普通边界元法(以下简称边界元法)中边界附近区域内包括边界上解的精度,保留了边界元法的优点并扬弃了其弱点。边界元间接法是本文方法中的一个特例。数值算例表明,程序可靠,节省机时,计算精度较高。     

On the Logical Status of the Virtual Work Law

The law of virtual work (VWL) is probably the first law in the history of mechanics; it is previous to the one on the lever, though not completely distinct from it. Here I will discuss the logical status of VWL, that is whether it is an autonomous principle or a theorem of some sort of mechanics. The problem is complicated by the fact that up to now no universally recognised expression has been accepted for it. From this article the problematical nature of VWL demonstrability is quite clear when the mechanics does not characterise completely the constraints. Italian schools in the XVIII century, even if we do not take Lagrange into consideration, had an important role, both in the development of VWL and in the discussion of its role.     

Variance of the virtual displacement

We show that the affine structure of the 3-dimensional space is deeply enmeshed with the static laws expression. The relevance of tensorial rules for calculus in mechanics is thus enhanced. The virtual work principle is stated precisely but a little twist is given to the usual statements: the tensorial nature of the so-called virtual displacement vector is asserted to be covariant. To cite this article: C. Vallée et al., C. R. Mecanique 332 (2004).

Résumé

Nous montrons que la structure affine de l'espace tridimensionnel est fortement imbriquée avec l'expression des lois de la statique. La pertinence de l'application des règles du calcul tensoriel à la mécanique est ainsi renforcée. Le principe des travaux virtuels est établi précisément avec une seule entorse aux exposés classiques : la nature tensorielle de l'habituel vecteur déplacement virtuel est affirmée covariante. Pour citer cet article : C. Vallée et al., C. R. Mecanique 332 (2004).     

A simple synthesis of the pentacyclic lamellarin skeleton from 3-nitro-2-(trifluoromethyl)-2H-chromenes and 1-methyl(benzyl)-3,4-dihydroisoquinolines

The basic structural framework of lamellarin alkaloids, 8,9-dihydro-6H-chromeno[4′,3′:4,5]pyrrolo[2,1-a]isoquinoline derivatives, has been obtained in good yields via Grob synthesis between 3-nitro-2-(trifluoromethyl)-2H-chromenes and 1-methyl-3,4-dihydroisoquinolines in refluxing isobutanol. In the case of 1-benzyl-3,4-dihydroisoquinolines, a dynamic NMR effect was observed in the ¹H and ¹⁹F NMR spectra of the products as a result of restricted rotation about the single bond linking the benzene ring and the heterocyclic system. When the reaction was carried out with 3-nitro-2-(trichloromethyl)-2H-chromenes in toluene at room temperature, only Michael adducts, as a mixture of two diastereomers, were isolated.     

Convergence analysis and performance of the extended artificial physics optimization algorithm

This paper presents extended artificial physics optimization (EAPO), a population-based, stochastic, evolutionary algorithm (EA) for multidimensional search and optimization. EAPO extends the physicomimetics-based Artificial Physics Optimization (APO) algorithm by including each individual’s best fitness history. Including the history improves EAPO’s search capability compared to APO. EAPO and APO invoke a gravitational metaphor in which the force of gravity may be attractive or repulsive, the aggregate effect of which is to move individuals toward local and global optima. A proof of convergence is presented that reveals the conditions under which EAPO is guaranteed to converge. Discrete-time linear system theory is used to develop a second-order difference equation for an individual’s stochastic position vector as a function of time step. Stable solutions require eigenvalues inside the unit circle, leading to explicit convergence criteria relating the run parameters {m_i, w, G}. EAPO is tested against several benchmark functions with excellent results. The algorithm converges more quickly than APO and with better diversity.     

Virtual testing applied to transverse multiple cracking of tows in woven ceramic composites

The present paper proposes a method of virtual testing with a view to investigating the local response of tows within textile ceramic matrix composite (CMC) under various loading conditions. The method was developed on 2D woven SiC/SiC composites. It capitalizes on knowledge on mechanical damage phenomenology and data established in previous works. It is applied to isolated transverse tows subjected to uniaxial loading by parallel longitudinal tows. The transverse tows contain heterogeneities like matrix voids, fibres and interphases. Mesh for finite element analysis is constructed from micrographs of composite cross section. Cracks were introduced into the mesh for simulation of multiple cracking. Transverse tow tensile behavior and data on distributions of flaw populations were derived from finite element computations of stress-state. Results were compared to experimental observations.     

GI/G/1排队系统队长的强大数定律和中心极限定理

本文首先证明当服务强度小于1时,GI/G/1排队系统的队长是一个特殊的马尔可夫骨架过程——正常返的Doob骨架过程,然后运用马尔可夫骨架过程的强大数定律和中心极限定理等重要结果,给出了队长的累积过程的期望和方差,并给出了该累积过程满足强大数定律和中心极限定理的充分条件。     

The Virtual Element Method for an Elliptic Hemivariational Inequality with Convex Constraint

An abstract framework of numerical method is devised for solving an elliptic hemivariational inequality with convex constraint. Convergence of the method is explored under the minimal solution regularity available from the well-posedness of the hemivariational inequality. A Céa-type inequality is derived for error estimation. As a typical example, a virtual element method is proposed to solve a frictionless unilateral contact problem and its optimal error estimates are obtained as well. Numerical results are reported to show the performance of the proposed method.     

Radial stereo imaging system for three-dimensional reconstruction

In this paper, we propose a radial stereo imaging system for three-dimensional reconstruction of an object. This system uses a novel optical device which consists of a camera and two reflected mirrors. It can reconstruct three-dimensional model of an object by capturing one image. Depending on the reflection of the mirrors, each world point in the scene has a pair of points which sit in the inner and outer of the captured image, respectively. We firstly analyze the imaging constraint of the proposed system, and then derive the geometrical relationship between world point and image point pair to calculate the three-dimensional coordinate values of an arbitrary point on the object, which means that the three-dimensional model of the object can be recovered. Experiments are carried out to prove our design, and the results show that our radial stereo imaging system is convenient and effective for the three-dimensional reconstruction of an object. This system can be used in variety of applications, such as virtual reality and commodity show.