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.

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.

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.

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.

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.

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

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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.

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.

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.

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.

Effect of hafnium and molybdenum addition on inclusion characteristics in Co-based dual-phase high-entropy alloys

Specific grades of high-entropy alloys(HEAs)can provide opportunities for optimizing properties toward high-temperature applications.In this work,the Co-based HEA with a chemical composition of Co_(47.5)Cr_(30)Fe_(7.5)Mn_(7.5)Ni_(7.5)(at%)was chosen.The refractory metallic elements hafnium(Hf)and molybdenum(Mo)were added in small amounts(1.5at%)because of their well-known positive effects on high-temperature properties.Inclusion characteristics were comprehensively explored by using a two-dimensional cross-sectional method and extracted by using a three-dimensional electrolytic extraction method.The results revealed that the addition of Hf can reduce Al_(2)O_(3)inclusions and lead to the formation of more stable Hf-rich inclusions as the main phase.Mo addition cannot influence the inclusion type but could influence the inclusion characteristics by affecting the physical parameters of the HEA melt.The calculated coagulation coefficient and collision rate of Al_(2)O_(3)inclusions were higher than those of HfO_(2)inclusions,but the inclusion amount played a larger role in the agglomeration behavior of HfO_(2)and Al_(2)O_(3)inclusions.The impurity level and active elements in HEAs were the crucial factors affecting inclusion formation.

Composition optimization and performance prediction for ultra-stable water-based aerosol based on thermodynamic entropy theory

Water-based aerosol is widely used as an effective strategy in electro-optical countermeasure on the battlefield used to the preponderance of high efficiency,low cost and eco-friendly.Unfortunately,the stability of the water-based aerosol is always unsatisfactory due to the rapid evaporation and sedimentation of the aerosol droplets.Great efforts have been devoted to improve the stability of water-based aerosol by using additives with different composition and proportion.However,the lack of the criterion and principle for screening the effective additives results in excessive experimental time consumption and cost.And the stabilization time of the aerosol is still only 30 min,which could not meet the requirements of the perdurable interference.Herein,to improve the stability of water-based aerosol and optimize the complex formulation efficiently,a theoretical calculation method based on thermodynamic entropy theory is proposed.All the factors that influence the shielding effect,including polyol,stabilizer,propellant,water and cosolvent,are considered within calculation.An ultra-stable water-based aerosol with long duration over 120 min is obtained with the optimal fogging agent composition,providing enough time for fighting the electro-optic weapon.Theoretical design guideline for choosing the additives with high phase transition temperature and low phase transition enthalpy is also proposed,which greatly improves the total entropy change and reduce the absolute entropy change of the aerosol cooling process,and gives rise to an enhanced stability of the water-based aerosol.The theoretical calculation methodology contributes to an abstemious time and space for sieving the water-based aerosol with desirable performance and stability,and provides the powerful guarantee to the homeland security.

Comprehensive insights into recent innovations:Magnesium-inclusive high-entropy alloys

This review focuses on thermodynamic and physical parameters,synthesis methods,and reported phases of Magnesium(Mg)containing high-entropy alloys(HEAs).Statistical data of publications concerning Mg-containing HEAs were collected and analyzed.Data on the chemical elements included in Mg-containing HEAs,their theoretical end experimental densities,thermodynamic parameters,physical parameters,fabricated techniques and reported phases were also collected and discussed.On the basis of this information,a new classification for HEAs was proposed.It is also shown that the existing thermodynamic parameters cannot accurately predict the formation of a single phase solid solution for Mg-containing HEAs.The physical parameters of Mg-containing HEAs are within a wide range,and most of the synthesized Mg-containing HEAs have a complex multiphase structure.

TP-PROFILE: Monitoring the Thermodynamic Structure of the Troposphere over the Third Pole

Ground-based microwave radiometers(MWRs)operating in the K-and V-bands(20–60 GHz)can help us obtain temperature and humidity profiles in the troposphere.Aside from some soundings from local meteorological observatories,the tropospheric atmosphere over the Tibetan Plateau(TP)has never been continuously observed.As part of the Chinese Second Tibetan Plateau Scientific Expedition and Research Program(STEP),the Tibetan Plateau Atmospheric Profile(TPPROFILE)project aims to construct a comprehensive MWR troposphere observation network to study the synoptic processes and environmental changes on the TP.This initiative has collected three years of data from the MWR network.This paper introduces the data information,the data quality,and data downloading.Some applications of the data obtained from these MWRs were also demonstrated.Our comparisons of MWR against the nearest radiosonde observation demonstrate that the TP-PROFILE MWR system is adequate for monitoring the thermal and moisture variability of the troposphere over the TP.The continuous temperature and moisture profiles derived from the MWR data provide a unique perspective on the evolution of the thermodynamic structure associated with the heating of the TP.The TP-PROFILE project reveals that the low-temporal resolution instruments are prone to large uncertainties in their vapor estimation in the mountain valleys on the TP.