Lattice dynamical and thermodynamical properties of ReB_2,RuB_2,and OsB_2 compounds in the ReB_2 structure

Structural and lattice dynamical properties of ReB2,RuB2,and OsB2 in the ReB2 structure are studied in the framework of density functional theory within the generalized gradient approximation.The present results show that these compounds are dynamically stable for the considered structure.The temperature-dependent behaviors of thermodynamical properties such as internal energy,free energy,entropy,and heat capacity are also presented.The obtained results are in good agreement with the available experimental and theoretical data.

The Non—local Thermodynamical Equilibrium Effects on Opacity

Based on the detailed configuration accounting (DCA) model, a method is developed to include the resonant photoionization and the excitation-autoionization in the non-local thermodynamical equilibrium (NLTE) average atom (AA) model. Using this new model, the mean charge states and the opacity are calculated for NLTE high- plasmas and compared with other results. The agreement with AA model is poor at low electron density. The present results agree well with those of DCA model within 10%. The calculations show that the NLTE effects on opacity are strong.

Analytical thermodynamical properties of a two-dimensional electron gas in a magnetic field

Analytical expressions for the thermodynamical properties of a two-dimensional electron gas in a perpendicular mag- netic field are derived. This is accomplished by first deriving the general expression for the thermodynamical potential, and then employing this result to obtain the corresponding expression for the two-dimensional gas. The chemical potential and magnetization are studied as a function of temperature and magnetic field, and shown to be in agreement with prior work. It is also shown that the results are close to those obtained by assuming a Gaussian density of states for the Landau levels.

Thermodynamical quantities around a RNAdS black hole

The entropy density, energy density, pressure and equation of state around the RNAdS black hole are calculated in the WKB approximation on the Teukolsky-type master equation. The appearance of spin-dependent terms is demonstrated. The existence of these terms shows that the black hole radiation is not exactly thermal radiation and the black hole entropy is not strictly proportional to the area of the event horizon.

Thermodynamically consistent model for diblock copolymer melts coupled with an electric field

We present a thermodynamically consistent model for diblock copolymer melts coupled with an electric field derived using the Onsager linear response theory.We compare the model with the thermodynamically inconsistent one previously used for the coupled system to highlight their differences in describing transient dynamics.

Molecular dynamics simulation of thermodynamical properties of copper clusters

The melting and freezing processes of CUN （N =180, 256, 360, 408, 500, 628 and 736） nanoclnsters are simulated by using micro-canonical molecular dynamics simulation technique, The potential energies and the heat capacities as a function of temperature are obtained. The results reveal that the melting and freezing points increase almost linearly with the atom number in the cluster increasing. All copper nanoclusters have negative heat capacity around the melting and freezing points, and hysteresis effect in the melting/freezing transition is derived in CUN nanoclusters for the first time.

Experimental Study and Thermodynamical Calculation on the Formation of Eutectic Phase of MnS-RE_2S_3 and(Mn,Ca)S-RE_2S_3 in Sulfur-Containing Free-Cutting Steel

The free-cutting phase in RE or Ca-RE treated sulfur-containing free-cutting steel is the eutectic phases of MnS-RE_2S_3 and (Mn,Ca)S-RE_2S_3,respectively.The atomic ratio of RE/S needed to modify all the MnS into the eutectic phase is higher than 1.48 or 1.41-1.37 Ca/S,when RE or Ca-RE is used as the modifiz- er in the sulfur-containing free-cutting steel.Moreover,the thermodynamical calculation shows that the eutectic temperature is lower than the solidifying temperature,which is the key condition for the eutectic phase to keep globual during solidifying.

DFT Study on the Correlation between Thermodynamical Property and Molecular Structure of Polybromo-phenoxathiin

Complete optimization was conducted for 136 polybromo-phenoxathiin congeners（PBPTs） on the B3LYP/6-31G＊ level with Gaussian 03 program.The structural parameters and thermodynamical parameters of each molecule were obtained under the standard state of 298.15 K and 1.013×10^5 Pa.Reverse linear regression was employed to establish the quantitative structure-property correlation models between heat capacity at constant volume（CVθ）,entropy（Sθ）,standard heat of formation（△fHθ） and standard free energy of formation（△fGθ） of PBPTs and the structural parameters（the most negative atomic charge（q^-） and molecular average polarizability（α））.These models presented better correlations（r^2〉0.97）.And they were validated by variance inflation factor（VIF） and t-test,which can better explain the regularity of thermodynamical property of PBPTs,and has good stability and great prediction ability.

Assembling structurally customizable synthetic carriers of si RNA through thermodynamically self-regulated process

This study demonstrates that our previously reported polywraplex, a synthetic siRNA carrier consisting of a uni-molecular polyplex core of customizable size and a self-assembled triblock copolymer envelop, may be constructed using dendrimers as the crosslinking junctions. Replacing the branched low molecular weight PEI with polyamidoamine(PAMAM) dendrimer in the zeta potential regulated polymerization resulted in the similar network structured cationic polymer with electron microscopically visible crosslinking junctions. This visibility may offer a convenient way to characterize the molecular structure of the rationally designed networked siRNA-packing cationic polymer without altering its chemical properties and biologic functions. A series of physical-chemical characterizations and biological assays, comprising size, zeta potential, pre-phagocytic siRNA leaking and degradation, and silencing of functional genes, confirmed that the advanced properties of polywraplexes remained with the dendrimer junctions. Although sixth generation PAMAM dendrimer was used as the crosslinking junctions in the size-customizable polymerization for electron microscopic observation, lower generation dendrimer should also work in case more practical and structurally defined cationic polymer is needed.

The dynamical and thermodynamical analysis of the oceanic response to storm

In this paper, the discussion is made on the problem of the oceanic response caused by air-sea interaction under storm. First, the perturbation differential equations for the problem are given, and the interaction functions are supposed to be the solving conditions. Next, the nonlinear diffusion equations of the problem are solved by using the method of the given variable transforms and the specific variable power series. Finally, the response disturbances to the circular intense storm is calculated so as to discribe quantitatively the evolution processes of the oceanic response.

Thermodynamical and catalytic aspects of zinc separation from aqueous solution

The present research work examines extraction mechanism of zinc by D2 EHPA(Di-2-ethyl hexyl phosphoric acid) and comprehensively studies the main effective parameters on the process. Results of thermodynamic experiments showed that zinc extraction by D2 EHPA was endothermic and spontaneous, and thermodynamic parameters including entropy and enthalpy were + 27.37 J·mol^(-1)·K^(-1) and 25.21 kJ·mol^(-1), respectively.Gibbs free energy was varied between-7.21 kJ·mol^(-1) and-8.41 kJ·mol^(-1) with the variation of temperature from 20 °C to 70 °C. Solution ionic strength was increased by addition of potassium and lithium sulfate solution while addition of calcium sulfate decreased ionic strength whereby zinc extraction efficiency was also decreased.TBP showed positive synergism at concentration of 5%(v/v) and negative synergism effect at concentrations of2% and 10%. Simultaneous addition of both TBP and salt caused extraction efficiency to drop significantly and lower both TBP and ionic strength efficiency. Results showed that a continuous addition of TBP tends to effectively improve the zinc extraction efficiency. Experiments in the presence of catalyst Ni-Raney demonstrated that zinc extraction kinetic increases remarkably and due to easy recycling of the catalyst, we can propose a novel idea in solvent extraction field.

The Thermodynamical Behaviors of Kerr–Newman AdS Black Holes

We reconsider the study of critical behaviors of Kerr—Newman Anti-de Sitter(AdS)black holes in four dimensions.The study is made in terms of the moduli space parameterized by the charge Q and the rotation parameter a,relating the mass M of the black hole and its angular momentum J via the relation a=J/M.Specifically,we discuss such thermodynamical behaviors in the presence of a positive cosmological constant considered as a thermodynamic pressure and its conjugate quantity as a thermodynamic volume.The equation of state for a charged Reissner—Nordstrom AdS black hole predicts a critical universal number depending on the(Q,a)moduli space.In the vanishing limit of the a parameter,this prediction recovers the usual universal number in four dimensions.Then,we find the bounded region of the moduli space allowing the consistency of the model with real thermodynamical variables.

Thermodynamic Consistency of Plate and Shell Mathematical Models in the Context of Classical and Non-Classical Continuum Mechanics and a Thermodynamically Consistent New Thermoelastic Formulation

Inclusion of dissipation and memory mechanisms, non-classical elasticity and thermal effects in the currently used plate/shell mathematical models require that we establish if these mathematical models can be derived using the conservation and balance laws of continuum mechanics in conjunction with the corresponding kinematic assumptions. This is referred to as thermodynamic consistency of the mathematical models. Thermodynamic consistency ensures thermodynamic equilibrium during the evolution of the deformation. When the mathematical models are thermodynamically consistent, the second law of thermodynamics facilitates consistent derivations of constitutive theories in the presence of dissipation and memory mechanisms. This is the main motivation for the work presented in this paper. In the currently used mathematical models for plates/shells based on the assumed kinematic relations, energy functional is constructed over the volume consisting of kinetic energy, strain energy and the potential energy of the loads. The Euler’s equations derived from the first variation of the energy functional for arbitrary length when set to zero yield the mathematical model(s) for the deforming plates/shells. Alternatively, principle of virtual work can also be used to derive the same mathematical model(s). For linear elastic reversible deformation physics with small deformation and small strain, these two approaches, based on energy functional and the principle of virtual work, yield the same mathematical models. These mathematical models hold for reversible mechanical deformation. In this paper, we examine whether the currently used plate/shell mathematical models with the corresponding kinematic assumptions can be derived using the conservation and balance laws of classical or non-classical continuum mechanics. The mathematical models based on Kirchhoff hypothesis (classical plate theory, CPT) and first order shear deformation theory (FSDT) that are representative of most mathematical models for plates/shells are investigated in this paper for their thermodynamic consistency. This is followed by the details of a general and higher order thermodynamically consistent plate/shell thermoelastic mathematical model that is free of a priori consideration of kinematic assumptions and remains valid for very thin as well as thick plates/shells with comprehensive nonlinear constitutive theories based on integrity. Model problem studies are presented for small deformation behavior of linear elastic plates in the absence of thermal effects and the results are compared with CPT and FSDT mathematical models.

THERMODYNAMICAL CHARACTERISTICS OF PARTIAL REACTIONS RELATED TO PREPARATION OF SIALON POWDER FROM KAOLIN

Sialon ceramic materials and its main three preparation methods have been outlined, among which preparing sialon powder from Kaolin through the carbothermal reduction and nitridation process is an economical,simple and practical synthesis process.However,the reaction system is complex due to the fact that there exist a lot of influencing factors and several reactions are taking place simutaneously. Partial reactions related to the chemical reaction system of the carbothermal and nitridation process,sialon powder prepared from the purified Kaolin,are analyzed thermodynamically, the systhesis temperature of sialon powder is 1400℃.The theoretical bases used to find the rational process of production are provided.The results prove to be practical.

Calculation of Thermodynamical Properties of Silver Using a Lattice-Inverted Many-Body Potential

The thermodynamical properties of silver are calculated by using a recent model of many-body potential from lattice inversion method.The predictions of the phonon dispersion relation,the Grüneisen constant and the linear thermal expansion coefficient are all in coincidence with experiments.Of more importance,the present approach represents an efficient way of building potential functions capable of depicting the thermodynamics of metals for the Finnis-Sinclair model.

Developing a Thermodynamical Method for Prediction of Activity Coefficient of TBP Dissolved in Kerosene

Results of the experimental measurements on the partial molar volume of kerosene used as a medium for dissolving TBP are utilized to determine the activity of TBP in the binary kerosene-TBP solution through the application of Gibbs-Duhem equation. The treatment is based on combination of the experimental data with the thermodynamic values available on the compressibility factor of pure kerosene at room temperature. It is shown that the activity of TBP in kerosene has a positive deviation from ideality with an activity coefficient derived as follows:1) at X TBP ≤ 0.01: γ TBP = 42.530, 2) at the 0.01 X TBP 0.2: 3) at the higher TBP concentrations 0.2 X TBP 0.97: and 4) at TBP Raoultian concentrations 0.97 ≤ X TBP:γ TBP = 1. These quantities can be utilized at temperature closed to 298 K.

A New Tri-Generation System： Thermodynamical Analysis of a Micro Compressed Air Energy Storage

There is a growing interest in the electrical energy storage system, especially for matching intermittent sources of renewable energy with customers＇ demand. Furthermore, it is possible, with these system, to level the absorption peak of the electric network （peak shaving） and the advantage of separating the production phase from the exertion phase （time shift）. CAES （compressed air energy storage systems） are one of the most promising technologies of this field, because they are characterized by a high reliability, low environmental impact and a remarkable energy density. The main disadvantage of big systems is that they depend on geological formations which are necessary to the storage. The micro-CAES system, with a rigid storage vessel, guarantees a high portability of the system and a higher adaptability even with distributed or stand-alone energy productions. This article carries out a thermodynamical and energy analysis of the micro-CAES system, as a result of the mathematical model created in a Matlab/Simulink environment. New ideas will be discussed, as the one concerning the quasi-isothermal compression/expansion, through the exertion of a biphasic mixture, that will increase the total system efficiency and enable a combined production of electric, thermal and refrigeration energies. The exergy analysis of the results provided by the simulation of the model reports that more than one third of the exergy input to the system is lost. This is something promising for the development of an experimental device.

FLOCKING OF A THERMODYNAMIC CUCKER-SMALE MODEL WITH LOCAL VELOCITY INTERACTIONS

In this paper, we study the flocking behavior of a thermodynamic Cucker–Smale model with local velocity interactions. Using the spectral gap of a connected stochastic matrix, together with an elaborate estimate on perturbations of a linearized system, we provide a sufficient framework in terms of initial data and model parameters to guarantee flocking. Moreover, it is shown that the system achieves a consensus at an exponential rate.

Prediction of the thermal conductivity of Mg–Al–La alloys by CALPHAD method

Mg-Al alloys have excellent strength and ductility but relatively low thermal conductivity due to Al addition.The accurate prediction of thermal conductivity is a prerequisite for designing Mg-Al alloys with high thermal conductivity.Thus,databases for predicting temperature-and composition-dependent thermal conductivities must be established.In this study,Mg-Al-La alloys with different contents of Al2La,Al3La,and Al11La3phases and solid solubility of Al in the α-Mg phase were designed.The influence of the second phase(s) and Al solid solubility on thermal conductivity was investigated.Experimental results revealed a second phase transformation from Al_(2)La to Al_(3)La and further to Al_(11)La_(3)with the increasing Al content at a constant La amount.The degree of the negative effect of the second phase(s) on thermal diffusivity followed the sequence of Al2La>Al3La>Al_(11)La_(3).Compared with the second phase,an increase in the solid solubility of Al in α-Mg remarkably reduced the thermal conductivity.On the basis of the experimental data,a database of the reciprocal thermal diffusivity of the Mg-Al-La system was established by calculation of the phase diagram (CALPHAD)method.With a standard error of±1.2 W/(m·K),the predicted results were in good agreement with the experimental data.The established database can be used to design Mg-Al alloys with high thermal conductivity and provide valuable guidance for expanding their application prospects.

Active MoS_(2)-based electrode for green ammonia synthesis

Nitrogen electro-reduction under mild conditions is one promising alternative approach of the energyconsuming Haber-Bosch process for the artificial ammonia synthesis.One critical aspect to unlocking this technology is to discover the catalysts with high selectivity and efficiency.In this work,the N_(2)-to-NH_(3)conversion on the functional MoS_(2)is fully investigated by density functional theory calculations since the layered MoS_(2)provides the ideal platform for the elaborating copies of the nitrogenase found in nature,wherein the functionalization is achieved via basal-adsorption,basal-substitution or edge-substitution of transition metal elements.Our results reveal that the edge-functionalization is a feasible strategy for the activity promotion;however,the basal-adsorption and basal-substitution separately suffer from the electrochemical instability and the NRR inefficiency.Specifically,MoS_(2)functionalized via edge W-substitution exhibits an exceptional activity.The energetically favored reaction pathway is through the distal pathway and a limiting potential is less than 0.20 V.Overall,this work escalates the rational design of the high-effective catalysts for nitrogen fixation and provides the explanation why the predicated catalyst have a good performance,paving the guidance for the experiments.