A note on commutation relations and finite dimensional approximations

In this article we show that the main C*-algebras describing the canonical commutation relations of quantum physics, i.e., the Weyl and resolvent algebras, are in the class of Følner C*-algebras, a class of C*-algebras admitting a kind of finite approximations of Følner type. In particular, we show that the tracial states of the resolvent algebra are uniform locally finite dimensional.     

Molecular thermodynamic model for equilibria in solution II. Statistical microscopic properties of ensembles

A statistical thermodynamic model for the interpretation of the equilibria in solution is based on the principle that the representative statistical ensembles can be characterized by two types of molecular distribution, one for non-reacting systems and another for reacting ones, respectively. Non-reacting and reacting ensembles correspond at the molecular level to one or a couple of potential curves, respectively. The properties of the thermodynamic model for solutions can be set up following some rules. These concern the statistical extension of the microscopic model to the whole ensemble and the successive averaging to get a mean partition function. The mean partition function is linked to the experimental domain of concentrations, dilutions and equilibrium constants (probability space) and to that of calorimetry, chemical work, and potentiometry (thermodynamics space). The formal connection between probability and thermodynamic space and the conformity of thermal equivalent dilution with the formulations of statistical thermodynamics are also shown.     

统一统计理论多分割面热反应速率的计算程序

应用GAUSS积分方法，设计了建立在统一统计理论基础上的多分割面量子方法计算热反应速率的计算程序．通量积分N（E，S）基于内禀反应坐标（IRC）的信息采用阶梯函数量子数态法计算，由其微正则变分确定分割面．IRC信息由量子化学从头算方法得到．程序用FORTRAN语言编写．详细阐述了基本理论和程序算法及对H2＋H反应体系的成功应用．该程序可进一步适用于多原子分子的较大体系．     

A structurally driven spectral transform Lanczos method for mixed quantum—classical canonical simulations (MQCC): the thermodynamics of Kr10–H and the energies of Krn–H, (n:1→9)

We develop and test an approximate approach for canonical simulations of weakly bound atomic or molecular systems for which some degrees of freedom can be treated separately by quantum mechanics. The system chosen for testing is Kr₁₀–H, for which the adiabatic approximation applied to separate the hydrogen degrees of freedom works reasonably well. The hydrogen atom is bound to the Kr clusters at cold temperatures and we calculate several bound states for clusters in the n=1–9 range, in the global minimum configuration. The structural character of the mixed quantum classical simulation is substantially different than the classical simulation for Kr₁₀–H as a result of zero point energy effects. When quantum effects are included, the low temperature dynamics of Kr₁₀–H are dominated by a significant well to well hopping about an incomplete icosahedral krypton core.     

Computer investigations of the three-dimensional Ising model

We have been studying the three-dimensional Ising model using some finite-size scaling ideas. The simulation is done by a fast microcanonical method. Here we present our results for the critical exponents and.     

Statistical mechanics of the isothermal lane-emden equation

For classical point particles in a box with potential energy H^(N)=N ^–1(1/2) _ij=1 ^N V(x _i,x _j) we investigate the canonical ensemble for largeN. We prove that asN the correlation functions are determined by the global minima of a certain free energy functional. Locally the distribution of particles is given by a superposition of Poisson fields. We study the particular case =[–L, L] andV(x, y)=}- cos(x–y),L}>0, }>0.References     

Ensemble and trajectory statistics in a nonlinear partial differential equation

We have examined the influence of parametric noise on the solution behavioru(t, x) of a nonlinear initial value() problem arising in cell kinetics. In terms of ensemble statistics, the eventual limiting solution mean and variance are well-characterized functions of the noise statistics, and and depend on . When noise is continuously present along the trajectory, and are independent of the noise statistics and . However, in their evolution toward and , both _u (t, x) and _u ² (t, x) depend on the noise and.     

组合偏最小二乘回归方法在近红外光谱定量分析中的应用

针对近红外光谱数据局部效应显著,变量个数多,彼此间常存在严重的复共线性,并多与样品组分含量呈非线性关系,构建一种组合非线性偏最小二乘回归(E-S-QPLSR)方法。它采用无重复采样技术(subag-ging),从训练样本中生成若干子样,然后每个子样通过二次多项式偏最小二乘回归(QPLSR),建立其子模型,并实现对训练样本因变量的定量预测,再将它们交由线性PLS算法用于计算各子模型的组合权系数。将该法应用于80个玉米样品的水组分含量与其近红外光谱的定量关系建模,效果良好,显示出很强的学习能力,所建模型的预报性能也优于其它方法。     

The effect of a constant number of particles on the pair correlation function and the density profile in a one-dimensional lattice gas

A one-dimensional lattice gas (Ising model) of lengthL and with nearest-neighbor couplingJ is considered in a canonical ensemble with fixed number of particlesN=L/2. Exact expressions and asymptotic forms for largeL are derived for the density-density correlation function, using periodic boundary conditions, and for the density (magnetization) profile, using antisymmetric boundary conditions. The density-density correlation function,g, assumes for temperaturesT> T, withT = 2J(_BlnL)^–1 and forL large, the formg(x) =g ^gc(x) +BL ^–1 +a(x)L ^–1 +O(L^–2) wherex is a distance between considered lattice sites,B is known from earlier work of Lebowitz and Percus,(1b) anda(x) decays exponentially forx . For TT, the correlation function and the density profile behave differently, the latter exhibiting a step in the middle of the interface.     

Gap sequences of 1-Weierstrass points on non-hyperelliptic curves of genus 10

In this paper, we compute the 1-gap sequences of 1-Weierstrass points of non-hyperelliptic smooth projective curves of genus 10. Furthermore, the geometry of such points is classified as flexes, sextactic and tentactic points. Also, upper bounds for their numbers are estimated.