Positivity of entropy production in nonequilibrium statistical mechanics

We analyze different mechanisms of entropy production in statistical mechanics, and propose formulas for the entropy production ratee() in a state . When is steady state describing the long term behavior of a system we show thate()0, and sometimes we can provee()>0.     

统计数据采样算法

将集中式控制系统常用的结构二层结构改进为智能化的三层结构的设计方案,即传感器、智能巡检仪和上位机。上位机既可以直接读取传感器的数据也可读取智能巡检仪的数据。此方案较好地解决了二层结构所出现的问题,并且也适合交大规模的其它类型的控制系统。这种设计方案存在当规模时上位机采集数据出现丢失现象。本文提出了利用数据库的历史数据及控制曲线的线性特征的数据采集算法,较好地解决了数据丢失的问题。并以温控系统为例仿真了在较大规模控制环境下的试验结果。     

Thermodynamics and Hydrodynamics (Statistical Foundations): 2. Thermodynamic Equilibrium

We show that the BBGKY hierarchy in thermodynamic equilibrium degenerates into an equilibrium hierarchy. In turn, the latter can be used to obtain both the fundamental system of equations describing the state of matter inside a correlation sphere of the radius R10^-7cm and the canonical Gibbs distribution, which, according to the current concepts, describes the state of the entire macroscopic system. We show that the Gibbs distribution is indeed also local, i.e., describes the state of matter only inside the correlation sphere; in the thermostat surrounding this sphere, the Gibbs distribution degenerates into a constant. We state that these two approaches are equivalent to each other.     

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.     

A miniature and field-applicable multipumping flow analyzer for ammonium monitoring in seawater with fluorescence detection

In this article, a simple, economic, and miniature flow analyzer for ammonium in seawater based on the solenoid micropumps is presented. A single reagent of sodium tetraborate, ortho-phthaldialdehyde (OPA), and sodium sulfite was used and optimized applying the modified SIMPLEX method. A special-made detection cell for fluorescence detection of the reaction product isoindol-1-sulfonat was made and combined with a commercial photomultiplier tube, a long-pass optical filter, and an UV-LED as excitation light source. A LOD down to 13 nmol/L was achieved. The fabrication and application of a miniature reaction coil heating device for reaction rate enhancement is further described. The system featured an injection frequency of 32 h⁻¹ at average standard deviation of 3%.     

Gibbs ensembles,equidistribution of the energy of sympathetic oscillators and statistical models of thermostat

The paper develops an approach to the proof of the “zeroth” law of thermodynamics. The approach is based on the analysis of weak limits of solutions to the Liouville equation as time grows infinitely. A class of linear oscillating systems is indicated for which the average energy becomes eventually uniformly distributed among the degrees of freedom for any initial probability density functions. An example of such systems are sympathetic pendulums. Conditions are found for nonlinear Hamiltonian systems with finite number of degrees of freedom to converge in a weak sense to the state where the mean energies of the interacting subsystems are the same. Some issues related to statistical models of the thermostat are discussed.      

Comparative molecular dynamics and Monte Carlo study of statistical properties for coarse-grained heteropolymers

Employing a simple hydrophobic-polar heteropolymer model, we compare thermodynamic quantities obtained from Andersen and Nosé-Hoover molecular dynamics as well as replica-exchange Monte Carlo methods. We find qualitative correspondence in the results, but serious quantitative differences using the Nosé-Hoover chain thermostat. For analyzing the deviations, we study different parameterizations of the Nosé-Hoover chain thermostat. Autocorrelations from molecular dynamics and Metropolis Monte Carlo runs are also investigated.     

A thermostat chip of indium tin oxide glass substrate for static polymerase chain reaction and in situ real time fluorescence monitoring

A thermostat chip of indium-tin oxide glass substrate for static chip polymerase chain reaction (PCR) is, for the first time, introduced in this paper. The transparent conductive layer was used as an electro-heating element. Pulse width modulation and fuzzy proportional integration-differentiation algorithm were adopted in the temperature programming of the chip. The temperature distribution was investigated, and a dynamic control precision within ±2 °C was achieved. The highest ramping rates were 37 °C s⁻¹ for heating and 8 °C s⁻¹ for cooling with an electric fan. The PCR reaction vials were constructed with polyethylene tubes or poly(dimethylsiloxane) directly on the thermostat chip; the chip had a typical size of 25 mm × 25 mm and a thickness of 1.1 mm. Static chip PCR was successfully demonstrated either in a single vial or in an up to 8-parallel array vials. In situ real time fluorescence monitoring during PCR of a λ DNA fragments (236 bp) with SYBR Green I was demonstrated using a blue light emission diode as a light source and a photomultiplier as a detector. The method proposed here is characterized by open access, easy fabrication and low cost. This work could be the basis for developing a portable real time PCR system with disposable chips for point of care tests.     

Existence and nonexistence of positive solutions of a fractional thermostat model with a parameter

In this paper, we investigate positive solutions for boundary value problem of a fractional thermostat model with a parameter. Under different conditions of the function f, existence and nonexistence results for positive solutions are derived in terms of different values of λ. The results are illustrated with an example. Copyright © 2016 John Wiley & Sons, Ltd.     

不同热浴下Co团簇熔化行为的分子动力学模拟

运用分子动力学方法,采用Berendsen热浴和Nose-Hoover热浴分别研究了Con (n=13,55,147)团簇的熔化特性,模型采用Gupta相互作用势.模拟结果表明：两种热浴对钴团簇熔点及预熔化区间给出了基本一致的描述.所研究团簇体系在给定温度下长时间内各Co团簇中单个原子的速率(速度)分布与麦克斯韦速率(速度)分布曲线符合很好.