Anaerobic microbial metabolism can proceed close to thermodynamic limits.

Many fermentative bacteria obtain energy for growth by reactions in which the change in free energy (DeltaG') is less than that needed to synthesize ATP. These bacteria couple substrate metabolism directly to ATP synthesis, however, by classical phosphoryl transfer reactions. An explanation for the energy economy of these organisms is that biological systems conserve energy in discrete amounts, with a minimum, biochemically convertible energy value of about -20 kJ mol-1 (refs 1, 2, 3). This concept predicts that anaerobic substrate decay ceases before the minimum free energy value is reached, and several studies support this prediction. Here we show that metabolism by syntrophic associations, in which the degradation of a substrate by one species is thermodynamically possible only through removal of the end product by another species, can occur at values close to thermodynamic equilibrium (DeltaG' approximately 0 kJ mol-1). The free energy remaining when substrate metabolism halts is not constant; it depends on the terminal electron-accepting reaction and the amount of energy required for substrate activation. Syntrophic associations metabolize near thermodynamic equilibrium, indicating that bacteria operate extremely efficient catabolic systems.     

两变量热力学系统绝热线唯一性定理及其应用

本文严格证明了两变量热力学系统绝热线存在和唯一性定理,由这一定理出发不需要热力学第二定律就能证明两变量和一变量热力学系统熵函数和绝对温度函数的存在性.同时本文还证明了第零类永动机实际上是第一类永动机的一种类型.     

H2O2分解反应的不可逆过程热力学

扩展现行的线性不可逆过程热力学理论到远离平衡又没有产生耗散结构的体系,建立非均相体系只存在一个化学反应的反应速率通用方程,并将此反应速率方程应用于H2O2催化分解反应这个经典的动力学问题,分别得到了298K及308K条件下和实测数据吻合的四次关系式·结果表明考虑了高次项后,不可逆过程热力学可以用于远离平衡体系的化学反应·高次近似时,取多少次方对不同的化学反应条件是不同的,这决定于其远离平衡的程度,并且通过对线性不可逆过程热力学扩展的应用为远离平衡的化学反应的研究提供了一种新的方法·     

Unidirectional rotation in a mechanically interlocked molecular rotor

Molecular motor proteins are ubiquitous in nature and have inspired attempts to create artificial machines that mimic their ability to produce controlled motion on the molecular level. A recent example of an artificial molecular rotor is a molecule undergoing a unidirectional 120 degrees intramolecular rotation around a single bond; another is a molecule capable of repetitive unimolecular rotation driven by multiple and successive isomerization of its central double bond. Here we show that sequential and unidirectional rotation can also be induced in mechanically interlocked assemblies comprised of one or two small rings moving around one larger ring. The small rings in these [2]- and [3]catenanes move in discrete steps between different binding sites located on the larger ring, with the movement driven by light, heat or chemical stimuli that change the relative affinity of the small rings for the different binding sites. We find that the small ring in the [2]catenane moves with high positional integrity but without control over its direction of motion, while the two rings in the [3]catenane mutually block each other's movement to ensure an overall stimuli-induced unidirectional motion around the larger ring.     

分子马达定向运动的合作机制

分子马达是当前生物学和物理学的前沿课题,其定向运动的动力学机制一直是科学家关注的焦点之一.生物体内的分子马达一般是很多个一起协同工作.相互作用与合作在分子马达集体行为中起了很大作用.本文概述了分子马达合作运动的现象和机制.为进一步阐述合作的意义,本文详细讨论了分子马达必须依靠合作才能实现定向输运的两种情况.第一种,分子马达通过合作,在过阻尼条件下克服不停闪烁的棘齿势,实现了定向运动.第二种,分子马达通过合作,可以将一个方向上输入的驱动能量转化到垂直方向上做功,并产生定向输运.     

恒星结构的稳定性研究

恒星是一个热核反应体系,已有很多学者对其结构稳定性做过研究.作为粒子数可变的体系,宏观性质可以用下述动力学方程组描述:(1) 分析系统的定态解是否稳定以及在什么条件下由稳定转变为不稳定,一个有效而简便的方法是小扰动简正模方法.     

冶金热力学计算软件的开发

在冶金热力学研究中,一般会碰到很多热力学数据及其计算分析,为快速精确地进行热力学计算,利用VC＋＋语言的计算功能,研制了基于数据库信息的冶金热力学计算软件。软件数据库中存储了冶金研究中常用物质的热力学性质参数供用户使用并且该数据库可根据用户的需求进行扩充。用户可利用数据库中热力学数据进行冶金过程反应的热力学计算,得到如反应吉布斯自由能、反应热及反应平衡常数等基本热力学参数并将计算结果生成数据文件作为绘图软件的输入。     

Unidirectional rotary motion in a molecular system.

The conversion of energy into controlled motion plays an important role in both man-made devices and biological systems. The principles of operation of conventional motors are well established, but the molecular processes used by 'biological motors' such as muscle fibres, flagella and cilia to convert chemical energy into co-ordinated movement remain poorly understood. Although 'brownian ratchets' are known to permit thermally activated motion in one direction only, the concept of channelling random thermal energy into controlled motion has not yet been extended to the molecular level. Here we describe a molecule that uses chemical energy to activate and bias a thermally induced isomerization reaction, and thereby achieve unidirectional intramolecular rotary motion. The motion consists of a 120 degrees rotation around a single bond connecting a three-bladed subunit to the bulky remainder of the molecule, and unidirectional motion is achieved by reversibly introducing a tether between the two units to energetically favour one of the two possible rotation directions. Although our system does not achieve continuous and fast rotation, the design principles that we have used may prove relevant for a better understanding of biological and synthetic molecular motors producing unidirectional rotary motion.     

Coordination of circadian timing in mammals

Time in the biological sense is measured by cycles that range from milliseconds to years. Circadian rhythms, which measure time on a scale of 24 h, are generated by one of the most ubiquitous and well-studied timing systems. At the core of this timing mechanism is an intricate molecular mechanism that ticks away in many different tissues throughout the body. However, these independent rhythms are tamed by a master clock in the brain, which coordinates tissue-specific rhythms according to light input it receives from the outside world.     

基于卡诺机的大规模MIMO通信容量建模及性能分析

信息本质上以能量和熵的形式在通信系统中流动,类似于传统热机中的能量流动过程。结合热力学卡诺机模型和经典香农信息论理论,建立了一个广义的热力学(multiple input multiple output, MIMO)通信系统模型,对大规模天线通信场景下使用前向纠错码的信道容量进行分析。利用通信系统中存在的自由度和熵的概念,推导了热力学模型下的广义信道容量,并对信道容量与噪声自由度及编码开销的关系进行验证仿真。仿真结果表明,所提出的热力学信道容量与香农信道容量是一致的。     

Robotics: self-replication from random parts

Autonomously self-replicating machines have long caught the imagination but have yet to acquire the sophistication of biological systems, which assemble structures from disordered building blocks. Here we describe the autonomous self-replication of a reconfigurable string of parts from randomly positioned input components. Such components, if suitably miniaturized and mass-produced, could constitute self-fabricating systems whose assembly is brought about by the parts themselves.     

基于功率曲线法的游梁式抽油机曲柄平衡调整模型

近些年,游梁式抽油机电机功率测试越来越普及,如何利用功率曲线数据信息指导抽油机节能运行变得更加重要。以抽油机平衡准则为基础,开展了利用功率曲线数据进行曲柄平衡抽油机调平衡方法的研究。研究中,结合生产现场实际情况,利用电动机功率与传到曲柄轴上的扭矩的关系,建立了曲柄平衡块位置改变量与电机输出功率改变量的关系,依据不同的抽油机平衡准则,分别建立了峰值功率法曲柄平衡块调整量计算模型和均方根功率法曲柄平衡块调整量计算模型。计算表明,与平均功率法和峰值功率法相比,均方根功率法能耗最小,有利于进一步挖掘抽油机节能潜力。     

Entropy equilibrium equation and dynamic entropy production in environment liquid

The entropy equilibrium equation is the basis of the nonequilibrium state thermodynamics. But the internal energy implies the kinetic energy of the fluid micelle relative to mass center in the classical entropy equilibrium equation at present. This internal energy is not the mean kinetic energy of molecular movement in thermodynamics. Here a modified entropy equilibrium equation is deduced, based on the concept that the internal energy is just the mean kinetic energy of the molecular movement. A dynamic entropy production is introduced into the entropy equilibrium equation to describe the dynamic process distinctly. This modified entropy equilibrium equation can describe not only the entropy variation of the irreversible processes but also the reversible processes in a thermodynamic system. It is more reasonable and suitable for wider applications.     

挟沙水流悬移质运动效率系数的研究

悬移质运动效率系数是泥沙悬浮运动消耗能量(悬浮功)与挟沙水流紊动能量之比值,它是反映悬移质运动能量功效最重要的特征参数.本文基于两相挟沙水流紊动能量平衡方程,在二维、恒定、均匀及充分紊动的流态条件下,经过必要的推导和简化,得出悬移质运动效率系数理论表达式;通过应用黄河下游实测资料,对效率系数公式进行验证计算,结果表明效率系数公式计算值与实测值相符较好;进一步应用黄河下游实测资料,建立了效率系数与水流挟沙能力之间的关系,说明随着含沙浓度的增加,水流挟沙能力相应加大,效率系数呈下降趋势,并趋于一个稳定的低值范围,含沙浓度进一步增加不会给水流增添额外的能量负担,为黄河挟沙水流高效输送提供了科学依据;同时效率系数公式的导出为建立挟沙水流挟沙能力公式、揭示输沙机理奠定了基础.     

能量转换量子系统的热力学特性及其研究进展

量子物理是理解微观粒子运动规律的现代物理学理论.它与信息、生命以及化学等学科相互联系日益紧密,引发了许多新技术革命,深刻影响着人类的生活,已成为社会经济发展的原动力之一.当前,量子物理和能源科学结合,正在产生新的学科生长点.本文主要概述多种类型能量转换量子系统的发展;结合国内外的研究现状,系统地阐明如何应用热力学理论研究量子体系的能量操控以及微观器件的优化设计;总结量子热力学循环、能量选择量子电子器件、量子点热管理器件等在理论和实验方面研究的代表性成果和进展;展望量子物理与能源科学交叉领域发展的新方向.     

Asymmetric pores in a silicon membrane acting as massively parallel brownian ratchets

The brownian motion of mesoscopic particles is ubiquitous and usually random. But in systems with periodic asymmetric barriers to movement, directed or 'rectified' motion can arise and may even modulate some biological processes. In man-made devices, brownian ratchets and variants based on optical or quantum effects have been exploited to induce directed motion, and the dependence of the amplitude of motion on particle size has led to the size-dependent separation of biomolecules. Here we demonstrate that the one-dimensional pores of a macroporous silicon membrane, etched to exhibit a periodic asymmetric variation in pore diameter, can act as massively parallel and multiply stacked brownian ratchets that are potentially suitable for large-scale particle separations. We show that applying a periodic pressure profile with a mean value of zero to a basin separated by such a membrane induces a periodic flow of water and suspended particles through the pores, resulting in a net motion of the particles from one side of the membrane to the other without moving the liquid itself. We find that the experimentally observed pressure dependence of the particle transport, including an inversion of the transport direction, agrees with calculations of the transport properties in the type of ratchet devices used here.     

基于 Ti-Nb-Zr 三元系合金的相图优化

利用Pandat软件优化和计算了Ti-Nb-Zr三元系相图。采用SGTE(scientific group thermodata Europe)数据库中的表达式描述纯组元的吉布斯能，选取置换溶体模型和双亚点阵模型来描述液相和固溶体相。利用Pandat软件的PanOptimizer模块并结合文献中相平衡和热力学性质的实验数据，重新评估了Ti-Nb和Ti-Zr二元系的热力学参数以改善Ti-Nb-Zr三元系的热力学描述。利用优化得到的热力学参数进行相平衡和热力学性质的计算，计算结果与文献实验结果吻合较好，该结果对Ti-Nb-Zr三元系生物医学材料的开发有重要的指导意义。     

高层简体结构地震动输入能的计算

通过理论推导,获得了线性多自由度体系输入能与其等效单自由度体系输入能之间的关系,并以高层框架筒体结构为对象,研究了线性多自由度体系输入能的简化计算方法,以及非线性多自由度体系输入能与线性多自由度体系输入能之间的差异,探讨了地震波以及结构特征对这一差异的影响.研究表明,对于筒体结构而言,采用前3阶等效单自由度输入能之和即能对结构的弹性输入能作比较准确的估计.对于周期小于1 s的短周期结构,塑性的发展所导致的周期变大将使得输入能趋于增加;而对于周期较长的高层结构,塑性的发展与自振周期的变大会使得输入能趋向于降低.     

二元流体临界相平衡的研究进展

二元流体临界体系相平衡的研究是临界流体科学与技术发展的重要组成部分,临界流体技术作为一种新型高效绿色化工技术,在许多重要工业领域显示出了巨大的应用前景.从二元流体临界相平衡的理论进展、实验进展和模拟进展等方面进行了概述总结,发现近临界点的热力学数据不够完善,应该进一步研究二元流体临界相平衡远离平衡态的耗散理论的普适性.     

Verification of the Crooks fluctuation theorem and recovery of RNA folding free energies

Atomic force microscopes and optical tweezers are widely used to probe the mechanical properties of individual molecules and molecular interactions, by exerting mechanical forces that induce transitions such as unfolding or dissociation. These transitions often occur under nonequilibrium conditions and are associated with hysteresis effects-features usually taken to preclude the extraction of equilibrium information from the experimental data. But fluctuation theorems allow us to relate the work along nonequilibrium trajectories to thermodynamic free-energy differences. They have been shown to be applicable to single-molecule force measurements and have already provided information on the folding free energy of a RNA hairpin. Here we show that the Crooks fluctuation theorem can be used to determine folding free energies for folding and unfolding processes occurring in weak as well as strong nonequilibrium regimes, thereby providing a test of its validity under such conditions. We use optical tweezers to measure repeatedly the mechanical work associated with the unfolding and refolding of a small RNA hairpin and an RNA three-helix junction. The resultant work distributions are then analysed according to the theorem and allow us to determine the difference in folding free energy between an RNA molecule and a mutant differing only by one base pair, and the thermodynamic stabilizing effect of magnesium ions on the RNA structure.