The Experts below are selected from a list of 360 Experts worldwide ranked by ideXlab platform
William E Acree - One of the best experts on this subject based on the ideXlab platform.
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improvement of quality in publication of experimental thermophysical property data challenges assessment tools global implementation and online support
Journal of Chemical & Engineering Data, 2013Co-Authors: Robert D Chirico, Michael Frenkel, Joseph W Magee, Vladimir Diky, Chris D Muzny, Andrei F Kazakov, Kenneth Kroenlein, I M Abdulagatov, Gary R Hardin, William E AcreeAbstract:This article describes a 10-year cooperative effort between the U.S. National Institute of Standards and Technology (NIST) and five major journals in the field of thermophysical and thermoChemical properties to improve the quality of published reports of experimental data. The journals are Journal of Chemical and Engineering Data, The Journal of Chemical Thermodynamics, Fluid Phase Equilibria, Thermochimica Acta, and International Journal of Thermophysics. The history of this unique cooperation is outlined, together with an overview of software tools and procedures that have been developed and implemented to aid authors, editors, and reviewers at all stages of the publication process, including experiment planning. Both successes and failures are highlighted. The procedures are now well established and are designed to yield maximum benefit to all stakeholders (authors, editors, reviewers, publishers, readers, data users, etc.) through the establishment of procedures and support tools that efficiently serv...
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improvement of quality in publication of experimental thermophysical property data challenges assessment tools global implementation and online support
Journal of Chemical & Engineering Data, 2013Co-Authors: Robert D Chirico, Joseph W Magee, Vladimir Diky, Chris D Muzny, Andrei F Kazakov, Kenneth Kroenlein, I M Abdulagatov, Gary R Hardin, Michael D Frenkel, William E AcreeAbstract:This article describes a 10-year cooperative effort between the U.S. National Institute of Standards and Technology (NIST) and five major journals in the field of thermophysical and thermoChemical properties to improve the quality of published reports of experimental data. The journals are Journal of Chemical and Engineering Data, The Journal of Chemical Thermodynamics, Fluid Phase Equilibria, Thermochimica Acta, and International Journal of Thermophysics. The history of this unique cooperation is outlined, together with an overview of software tools and procedures that have been developed and implemented to aid authors, editors, and reviewers at all stages of the publication process, including experiment
Robert D Chirico - One of the best experts on this subject based on the ideXlab platform.
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improvement of quality in publication of experimental thermophysical property data challenges assessment tools global implementation and online support
Journal of Chemical & Engineering Data, 2013Co-Authors: Robert D Chirico, Michael Frenkel, Joseph W Magee, Vladimir Diky, Chris D Muzny, Andrei F Kazakov, Kenneth Kroenlein, I M Abdulagatov, Gary R Hardin, William E AcreeAbstract:This article describes a 10-year cooperative effort between the U.S. National Institute of Standards and Technology (NIST) and five major journals in the field of thermophysical and thermoChemical properties to improve the quality of published reports of experimental data. The journals are Journal of Chemical and Engineering Data, The Journal of Chemical Thermodynamics, Fluid Phase Equilibria, Thermochimica Acta, and International Journal of Thermophysics. The history of this unique cooperation is outlined, together with an overview of software tools and procedures that have been developed and implemented to aid authors, editors, and reviewers at all stages of the publication process, including experiment planning. Both successes and failures are highlighted. The procedures are now well established and are designed to yield maximum benefit to all stakeholders (authors, editors, reviewers, publishers, readers, data users, etc.) through the establishment of procedures and support tools that efficiently serv...
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improvement of quality in publication of experimental thermophysical property data challenges assessment tools global implementation and online support
Journal of Chemical & Engineering Data, 2013Co-Authors: Robert D Chirico, Joseph W Magee, Vladimir Diky, Chris D Muzny, Andrei F Kazakov, Kenneth Kroenlein, I M Abdulagatov, Gary R Hardin, Michael D Frenkel, William E AcreeAbstract:This article describes a 10-year cooperative effort between the U.S. National Institute of Standards and Technology (NIST) and five major journals in the field of thermophysical and thermoChemical properties to improve the quality of published reports of experimental data. The journals are Journal of Chemical and Engineering Data, The Journal of Chemical Thermodynamics, Fluid Phase Equilibria, Thermochimica Acta, and International Journal of Thermophysics. The history of this unique cooperation is outlined, together with an overview of software tools and procedures that have been developed and implemented to aid authors, editors, and reviewers at all stages of the publication process, including experiment
Ying Chen - One of the best experts on this subject based on the ideXlab platform.
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Research on Sulfate Attack Mechanism of Cement Concrete Based on Chemical Thermodynamics
Advances in Materials Science and Engineering, 2020Co-Authors: Peng Liu, Ying Chen, Lingkun Chen, Yongfeng ZhengAbstract:Based on principles of Chemical Thermodynamics, the relationship between temperature and the Gibbs free energy of erosion products generated during the sulfate attack on cement concrete was deduced. The orientation of Chemical reactions of sulfate attack on cement concrete was theoretically determined as well as the critical sulfate ion concentration and the formation conditions of erosion products. The phase composition, microstructure, crystal form, and morphology of erosion products before and after sulfate attack were investigated by environmental scanning electron microscope and energy spectrum analysis (ESEM-EDS) and X-ray diffraction (XRD). The results show that the effects of sulfate ion concentration and temperature on cement concrete sulfate attack are significant, and different influencing factors correlate with each other. The crystal transition temperature between the anhydrite and dihydrate gypsum is 42°C, and the corresponding concentration of sulfate ion is about 2.3 × 10−3 mol/L. Simultaneously, the crystal transition temperature between the thenardite and mirabilite is 32.4°C. Moreover, the theoretical upper limit temperature and sulfate ion lower limit concentration of thaumasite are 44°C and 0.0023 mol/L, respectively. The ESEM-EDS and XRD results imply that the Chemical Thermodynamics can be used to reveal the erosion mechanism of sulfate attack on cement concrete. The major erosion products of sulfate attack on cement concrete are rod-like ettringite with a larger slenderness ratio, plate-like gypsum, granular sulfate salt, incompletely corroded calcium hydroxide, and residual skeleton of calcium silicate hydrate. The sulfate attack has double effects on mechanical properties of specimens, which can affect the microstructure, phase composition, type, and morphology of erosion products.
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effect of sulfate solution concentration on the deterioration mechanism and physical properties of concrete
Construction and Building Materials, 2019Co-Authors: Peng Liu, Ying ChenAbstract:Abstract Effects of sodium sulfate solution concentration and erosion age on axial compressive strength, sulfate ion distribution, dynamic elastic modulus, electroChemical performance and load–displacement curves of concrete were investigated. Based on the Chemical Thermodynamics theory, the internal relationship between sodium sulfate solution concentration and sulfate products was deduced. The porosity and pore distribution, phase composition, Nyquist spectrum, micro structure and morphology of concrete before and after sulfate attack were also analyzed by different testing instruments. The results indicate that the axial compressive strength and load–displacement curves of concrete first increase and then decrease with increasing sodium sulfate solution concentration. With increase of erosion age, the lower the strength grade of concrete is, the larger the reduction of axial compressive strength of concrete attacked by sulfate. The main products of sulfate attack are claviform ettringite and lamellar gypsum, which play double effects on performance of the concrete. The sulfate ion content in concrete surface increases with the increasing of sulfate solution concentration, and it also increases first and then decreases until to a certain value with depth. The transverse and longitudinal dynamic elastic moduli of concrete attacked by sulfate solution change with increasing of the sulfate solution concentration. The envelope curves of the waveform change of transverse and longitudinal dynamic elastic moduli of concrete can be represented as exponential function. The change of electric resistance of pore solution and charge-transfer resistance increases with sulfate solution concentration, which indicates the micro structure of concrete specimens are degraded by sulfate attacked.
Hong Qian - One of the best experts on this subject based on the ideXlab platform.
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universal relation between thermodynamic driving force and one way fluxes in a nonequilibrium Chemical reaction with complex mechanism
arXiv: Chemical Physics, 2019Co-Authors: Yongli Peng, Hong Qian, Daniel A BeardAbstract:In nonequilibrium Chemical reaction systems, a fundamental relationship between unbalanced kinetic one-way fluxes and thermodynamic Chemical driving forces is believed to exists. However this relation has been rigorously demonstrated only in a few cases in which one-way fluxes are well defined. In terms of its stochastic kinetic representation, we formulate the one-way fluxes for a general Chemical reaction far from equilibrium, with arbitrary complex mechanisms, multiple intermediates, and internal kinetic cycles. For each kinetic cycle, the logarithm of the ratio of the steady-state forward and backward one-way fluxes is equal to the free energy difference between the reactants and products along the cycle. This fundamental relation is further established for general Chemical reaction networks with multiple input and output complexes. Our result not only provides an equivalent definition of free energy difference in nonequilibrium Chemical reaction networks, it also unifies the stochastic and macroscopic nonequilibrium Chemical Thermodynamics in a very broad sense.
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mathematical formalism of nonequilibrium Thermodynamics for nonlinear Chemical reaction systems with general rate law
Journal of Statistical Physics, 2017Co-Authors: Hao Ge, Hong QianAbstract:This paper studies a mathematical formalism of nonequilibrium Thermodynamics for Chemical reaction models with N species, M reactions, and general rate law. We establish a mathematical basis for J. W. Gibbs’ macroscopic Chemical Thermodynamics under G. N. Lewis’ kinetic law of entire equilibrium (detailed balance in nonlinear Chemical kinetics). In doing so, the equilibrium Thermodynamics is then naturally generalized to nonequilibrium settings without detailed balance. The kinetic models are represented by a Markovian jumping process. A generalized macroscopic Chemical free energy function and its associated balance equation with nonnegative source and sink are the major discoveries. The proof is based on the large deviation principle of this type of Markov processes. A general fluctuation dissipation theorem for stochastic reaction kinetics is also proved. The mathematical theory illustrates how a novel macroscopic dynamic law can emerges from the mesoscopic kinetics in a multi-scale system.
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mesoscopic kinetic basis of macroscopic Chemical Thermodynamics a mathematical theory
Physical Review E, 2016Co-Authors: Hong QianAbstract:Gibbs' macroscopic Chemical Thermodynamics is one of the most important theories in chemistry. Generalizing it to mesoscaled nonequilibrium systems is essential to biophysics. The nonequilibrium stochastic Thermodynamics of Chemical reaction kinetics suggested a free energy balance equation $d{F}^{(\text{meso})}/dt={E}_{\text{in}}\ensuremath{-}{e}_{p}$ in which the free energy input rate ${E}_{\text{in}}$ and dissipation rate ${e}_{p}$ are both non-negative, and ${E}_{\text{in}}\ensuremath{\le}{e}_{p}$. We prove that in the macroscopic limit by merely allowing the molecular numbers to be infinite, the generalized mesoscopic free energy ${F}^{(\text{meso})}$ converges to ${\ensuremath{\varphi}}^{\text{ss}}$, the large deviation rate function for the stationary distributions. This generalized macroscopic free energy ${\ensuremath{\varphi}}^{\text{ss}}$ now satisfies a balance equation $d{\ensuremath{\varphi}}^{\text{ss}}(\mathbf{x})/dt=\text{cmf}(\mathbf{x})\ensuremath{-}\ensuremath{\sigma}(\mathbf{x})$, in which $\mathbf{x}$ represents Chemical concentration. The Chemical motive force $\text{cmf}(\mathbf{x})$ and entropy production rate $\ensuremath{\sigma}(\mathbf{x})$ are both non-negative, and $\text{cmf}(\mathbf{x})\ensuremath{\le}\ensuremath{\sigma}(\mathbf{x})$. The balance equation is valid generally in isothermal driven systems and is different from mechanical energy conservation and the first law; it is actually an unknown form of the second law. Consequences of the emergent thermodynamic quantities and equalities are further discussed. The emergent ``law'' is independent of underlying kinetic details. Our theory provides an example showing how a macroscopic law emerges from a level below.
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nonlinear stochastic dynamics of complex systems iii nonequilibrium Thermodynamics of self replication kinetics
IEEE Transactions on Molecular Biological and Multi-Scale Communications, 2016Co-Authors: David B Saakian, Hong QianAbstract:We briefly review the recently developed Markov process-based isothermal Chemical Thermodynamics for nonlinear driven mesoscopic kinetic systems. Both the instantaneous Shannon entropy $S[\,p_{\alpha }(t)]$ and relative entropy $F[\,p_{\alpha }(t)]$ , defined based on probability distribution $\{\,p_{\alpha }(t);\alpha \in \boldsymbol {\mathscr {S}}\}$ over a state space $\mathscr {S}$ , play prominent roles. The theory is general; and as a special case when a Chemical reaction system is situated in an equilibrium environment, it agrees perfectly with Gibbsian Chemical Thermodynamics: $k_{B}S$ and $k_{B}TF$ become thermodynamic entropy and free energy, respectively. We apply this theory to a fully reversible autocatalytic reaction kinetics, represented by a Delbruck–Gillespie process, in a chemostatic nonequilibrium environment. The open driven Chemical system serves as an archetype for bioChemical self-replication and provides insight into a recent theory of England. The significance of thermodynamically consistent kinetic coarse-graining is emphasized. In a kinetic system where death of a biological organism is treated as the reversal of its birth, the meaning of mathematically emergent “dissipation,” which is not related to the heat measured in terms of $k_{B}T$ , remains to be further investigated.
Andrei F Kazakov - One of the best experts on this subject based on the ideXlab platform.
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improvement of quality in publication of experimental thermophysical property data challenges assessment tools global implementation and online support
Journal of Chemical & Engineering Data, 2013Co-Authors: Robert D Chirico, Michael Frenkel, Joseph W Magee, Vladimir Diky, Chris D Muzny, Andrei F Kazakov, Kenneth Kroenlein, I M Abdulagatov, Gary R Hardin, William E AcreeAbstract:This article describes a 10-year cooperative effort between the U.S. National Institute of Standards and Technology (NIST) and five major journals in the field of thermophysical and thermoChemical properties to improve the quality of published reports of experimental data. The journals are Journal of Chemical and Engineering Data, The Journal of Chemical Thermodynamics, Fluid Phase Equilibria, Thermochimica Acta, and International Journal of Thermophysics. The history of this unique cooperation is outlined, together with an overview of software tools and procedures that have been developed and implemented to aid authors, editors, and reviewers at all stages of the publication process, including experiment planning. Both successes and failures are highlighted. The procedures are now well established and are designed to yield maximum benefit to all stakeholders (authors, editors, reviewers, publishers, readers, data users, etc.) through the establishment of procedures and support tools that efficiently serv...
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improvement of quality in publication of experimental thermophysical property data challenges assessment tools global implementation and online support
Journal of Chemical & Engineering Data, 2013Co-Authors: Robert D Chirico, Joseph W Magee, Vladimir Diky, Chris D Muzny, Andrei F Kazakov, Kenneth Kroenlein, I M Abdulagatov, Gary R Hardin, Michael D Frenkel, William E AcreeAbstract:This article describes a 10-year cooperative effort between the U.S. National Institute of Standards and Technology (NIST) and five major journals in the field of thermophysical and thermoChemical properties to improve the quality of published reports of experimental data. The journals are Journal of Chemical and Engineering Data, The Journal of Chemical Thermodynamics, Fluid Phase Equilibria, Thermochimica Acta, and International Journal of Thermophysics. The history of this unique cooperation is outlined, together with an overview of software tools and procedures that have been developed and implemented to aid authors, editors, and reviewers at all stages of the publication process, including experiment