Improving the efficiency and convergence of geometry optimization with the polarizable continuum model: new energy gradients and molecular surface tessellation

New equations are derived and implemented for efficient and accurate computation of solvation energy derivatives for the conductor-like polarizable continuum model (C-PCM) and the isotropic integral equation formalism polarizable continuum model (IEF-PCM). Two new molecular surface tessellation procedures GEPOL-RT and GEPOL-AS that generate near continuous potential energy surfaces are proposed for PCM geometry optimization. The combined use of these new techniques leads to efficient and convergent geometry optimizations with the PCMs.     

Spatial relaxation of electrons in nonisothermal plasmas

The spatial relaxation of electrons to homogeneous states under the action of space-independent electric fields is investigated in helium, krypton, and N₂ plasmas for various electric field strengths. These investigations are based on a new method recently developed for solving the one-dimensional inhomogeneous electron Boltzmann equation in weakly ionized, collision-dominated plasmas. Elastic as well as conservative inelastic collisions of electrons with gas atoms have been included in the kinetic treatment. The spatial relaxation is caused by an imposed direct disturbance in the velocity distribution of the electrons on a spatial boundary. A pronounced dependence of the relaxation structure and the resultant relaxation length on the atomic data of the electron collision processes in different gases has been found. Furthermore the relaxation process sensitively depends on the electric field strength in the region of medium field values.     

Accelerated quasicontinuum: a practical perspective on hyper-QC with application to nanoindentation

Abstract

Hyper-QC is a multiscale method based on the quasicontinuum (QC) method in which time is accelerated using hyperdynamics through the addition of a suitable bias potential. This paper describes the practical details of implementing and carrying out hyper-QC simulations and introduces a novel mechanism-based bias potential for deformation processes in face-centred cubic (fcc) systems. The factors limiting the maximum achievable acceleration are discussed. The method is demonstrated for nanoindentation into a thin film of single crystal fcc nickel at near experimental loading rates. Speed up factors as high as 10,000 are achieved. The simulations reveal a thermally activated dislocation nucleation mechanism with a logarithmic dependence on temperature and indenter velocity in agreement with a theoretical model.     

Efcient Multipartite Polarization Entanglement Distribution Over Arbitrary Noise Channel

We present an efcient faithful multipartite polarization entanglement distribution protocol over an arbitrary noisy channel.The spatial degree of freedom is used to carry the entanglement during the transmission.We describe the principle by distributing n-qubit Greenberge–Horne–Zeilinger state and n-qubit W state.Our scheme can be used to distribute arbitrary n-qubit entangled states to n distant locations.The remote parties can obtain maximally entangled states deterministically on the polarization of photons.Only passive linear optics are employed in our setup,which makes our scheme more feasible and efcient for practical application in long distance quantum communication.     

EFFECT OF FORESTLAND AVAILABILITY BY OWNERSHIP TYPE ON LICENSE SALES FOR HUNTING: A SPATIAL APPROACH

Abstract The effect of forestland availability under different ownership types on license sales for hunting in nine Southeastern states is empirically evaluated. An equation that represents license sales for hunting is estimated assuming the sale of hunting licenses in a particular county is related to the characteristics of that county as well as the characteristics and license sales for hunting in its neighboring counties. The positive effects of the amounts of both national and private forestland on license sales reaffirm the potential benefits of maintaining forestland to stimulate hunting. The positive spillover effect of national forests on license sales for hunting suggests that availability and close access to hunting in national forests within neighboring counties are important in supporting hunting license sales in a county. This study contributes to the general understanding of the drivers affecting individuals’ decisions to use natural resources for hunting. Advances in natural resource modeling, specifically the spatial process model and geospatial data used in this research, make it possible to examine the interactions between the spatial dynamics and ownership attributes of the natural system, allowing policy makers to design natural resource management practices that respond to a system characterized by these interactions.     

Combinatorial and approximative analyses in a spatially random division process

For a spatial characteristic, there exist commonly fat-tail frequency distributions of fragment-size and -mass of glass, areas enclosed by city roads, and pore size/volume in random packings. In order to give a new analytical approach for the distributions, we consider a simple model which constructs a fractal-like hierarchical network based on random divisions of rectangles. The stochastic process makes a Markov chain and corresponds to directional random walks with splitting into four particles. We derive a combinatorial analytical form and its continuous approximation for the distribution of rectangle areas, and numerically show a good fitting with the actual distribution in the averaging behavior of the divisions.     

误差合成空间固定系数模型的多阶段广义最小二乘估计

本文对时变系数的空间面板数据模型进行了研究,所研究的模型利用扰动项中的空间个体成分将不同时期的方程联系起来,同时,自变量系数和空间自回归系数是时变的,但不会随着观测个体的变动而变动。本文利用基于可行的广义最小二乘估计的多阶段方法对模型参数进行了估计,研究了估计量的大样本性质,并利用Monte Carlo方法模拟了其小样本性质。模拟结果表明,估计量的渐近性质随着样本容量的增加而改善。对中国省级地区间财税策略互动行为的实证案例也体现了本文理论模型的应用价值。     

On the radius of spatial analyticity for the modified Kawahara equation on the line

First, by using linear and trilinear estimates in Bourgain type analytic and Gevrey spaces, the local well‐posedness of the Cauchy problem for the modified Kawahara equation on the line is established for analytic initial data that can be extended as holomorphic functions in a strip around the x‐axis. Next we use this local result and a Gevrey approximate conservation law to prove that global solutions exist. Furthermore, we obtain explicit lower bounds for the radius of spatial analyticity given by , where can be taken arbitrarily small and c is a positive constant.     

Effective detection of benzoyl peroxide in flour based on parameter selection of Raman hyperspectral system

Penetration depth and spatial resolution of Raman hyperspectral imaging system were studied for effective detection of benzoyl peroxide in flour. The determinations of parameters were achieved by using the single-band background-correct image of a benzoyl peroxide Raman characteristic band and a simple threshold method. The selected parameters were used to detect mixture samples with different concentrations. Percentage of detected benzoyl peroxide pixels was positively correlated to its concentration. The result shows that parameters selected in this study are effective for the detection of benzoyl peroxide additive in flour and can be used for quantitative analysis in the future.     

Joint distribution of direction and length of typical I-segment in a homogeneous random planar tessellation stable under iteration

The paper deals with homogeneous random planar tessellations stable under iteration (random STIT tessellations). The length distribution of the typical I-segment is already known in the isotropic case [8]. In the present paper, the anisotropic case is treated. Then also the direction of the typical I-segment is of interest. The joint distribution of direction and length of the typical I-segment is evaluated. As a first step, the corresponding joint distribution for the so-called typical remaining I-segment is derived. Dedicated to the 80th birthday of Klaus Krickeberg