Thermodynamic Functions
Thermochemistry of Heteroatomic Compounds: Analysis and Calculation of Thermodynamic Functions of Organic Compounds of V-VII Groups of Mendeleev’s Periodic Table
... calculated thermodynamic functions of ethers and sulfides are in good interdependence from each other: ∆ с Н o - ∆ с S o cond , ∆ f Н o - S o cond , S o cond - C p ...
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The quantum thermodynamic functions of plasma in terms of the Green’s function
... The thermodynamic functions are of great interest for understanding the properties of plasma such as the ex- cess free energy and the pressure. An accurate descrip- tion of the pressure, volume and ...
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Thermodynamics of the Second Dissociation Constants (pK2) of Piperazine N,N′ bis 2 hydroxypropanesulfonic Acid (POPSO Sesquisodium Salt) and Associated Thermodynamic Functions from (278 15 to 328 15) K
... For the 16 buffer solutions of Table 1, the largest difference between the final e.m.f reading at 298.15 K and that collected in the beginning was well within ±0.03 mV. The data is highly accurate and reproducible. The ...
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Thermochemistry of Heteroatomic Compounds: Analysis and Calculation of Thermodynamic Functions of Organometallic Compounds of I-IV Groups of Mendeleev′s Periodic Table
... [16] Sheiman M.S., Rabinovich I.B., Nistratov V.P., Smirnova N.N., Kamelova G.P., Klimov K.N. and Zorin A.D., Low temperature heat capacity and thermodynamic functions of tripropylaluminum and ...
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Thermochemistry of Heteroatomic Compounds: Analysis of Thermodynamic Functions of Mendeleev′s Periodic Table Atoms in Various Phases; Possibility for the Bond Strengths Calculations in Condensed State
... of thermodynamic functions in the condensed condition for such necessary for the formation of organic molecules atoms as hydrogen, calcium, oxygen and ...
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Electronic Spectral Studies and Thermodynamic Functions of 2-Thiouracil
... The energy of a molecule is the sum of translational, rotational, vibrational and electronic energy. For making a first approximation these four energy contributions can be treated separately. Once the vibrational ...
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Acid Dissociation Constants and Related Thermodynamic Functions of Protonated 2,2 Bis(Hydroxymethyl) 2,2’,2” Nitrilotriethanol (BIS TRIS) from (278 15 to 328 15) K
... p K a = 921.66 T + 14.0007 1.86197 ln − T (6) with a residual standard deviation of 0.0004. Quantities for the dissociation of BIS-TRIS·H + were computed by applying the usual thermodynamic equations from the ...
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Prediction of Thermodynamic Functions of Solvation by Dispersion Corrected Density Functional Theory Calculations
... The predicted hydration Gibbs energies were determined using vibrational frequency calculations at the B97D3/cc-pvtz level and APFD/cc-pvtz levels. These predicted values well reproduced the experimental hydration Gibbs ...
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Calcium Ion Selective Electrode Based on Schiff Base as Ionophore and Determination of Thermodynamic Functions and its Analytical Application
... A new simple ,highly specific&selective calcium ion electrode has been prepared.The life time of the prepared electrode was found to be 3 months with good reproducibility of E.M.F values. The thermodynamic ...
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Determination of Thermodynamic Functions for Ion Association of Hippuric Acid in 20% Aqueous Ethanol
... some functions of electrolytic conductivity ( ∑ f , ∑ α, ∑ Λ !3 <5 , Λ !3 ο , K = ) such as Lee-Wheaton model 1978 (see tables 3 to 6), which can be explained briefly in the following equations 9 to 19 15-17 : ...
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Ab-Initio calculations; structural, physical properties, thermodynamic function and charges for some Bio active compounds
... Thermodynamics functions standard and heat capacity for the studied molecules listed Table: 3 looking at the calculation results show that each of the thermodynamic functions (G 0 , A 0 , E 0 , H 0 ) ...
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NBO, chemical reactivity, thermodynamic properties and hyperpolarizability analysis of aristolochic acid II
... of thermodynamic properties of molecules is important for both thermochemistry and chemical ...standard thermodynamic functions: heat capacity (𝐶 𝑝,𝑚 𝑜 ), entropy (𝑆 𝑚 𝑜 ) and ...
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THERMODYNAMICS OF BINARY ALLOYS OF PHARMACEUTICAL ACTIVE IMIDAZOLE WITH O- PHENYLENEDIAMINE
... excess thermodynamic functions, which give more quantitative idea about the nature of molecular ...the thermodynamic function of mixing for a real system and the corresponding values for an ideal ...
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New fingerprint of the entanglement on the thermodynamic properties
... as thermodynamic response functions can detect entanglement between the 2nd, 3rd, and 4th neighbor ...the thermodynamic functions in the detection of entanglement as the neighborhood of the ...
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Hard-Thermal-Loop QCD thermodynamics and quark number susceptibility
... poorly convergent. In this proceedings, we discuss at which extent the gauge-invariant resummation scheme, Hard-Thermal-Loop perturbation theory (HTLpt), improves the apparent convergence. We first present HTLpt results ...
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Spectral Investigations of Protonated Naphthalene using Density Functional Theory
... several thermodynamic functions of protonated naphthalene (NpH + ) have been calculated using the Becke three-parameter Lee-Yang-Parr functional (B3LYP) and 6-311++G(d,p) basis ...
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Charge heterogeneity in smectites
... The standard thermodynamic functions (Table 2) for the four Wyoming bentonite samples were generally similar except that the AH~, and AS(, values for the coarse Wyoming bent[r] ...
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Vibrational and Thermodynamic Properties of Layered LiM0.5Ni0.5O2 (M=Mn, Co) Cathode Materials for Li Ion Batteries
... important thermodynamic quantities such as vibrational Helmholtz free energy, vibrational entropy, and constant-volume specific heat capacity are derived within the quasi-harmonic ...for thermodynamic ...
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THERMODYNAMICS OF PHARMACEUTICAL ACTIVE NICOTINAMIDE BASED BINARY ALLOYS
... excess thermodynamic functions such as integral excess integral free energy (gE), excess integral entropy (sE) and excess integral enthalpy (hE) were calculated using the following equations ...
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High Pressure Models for Computational Thermodynamics
... Obtaining well-behaved thermodynamic functions for data assessments requires vibrational models, Debye or Kieffer. Kieffer‘s model requires more experimental constraints[r] ...
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