free energy of formation
Calculation of standard molar enthalpy and Gibbs free energy of formation anhydrous silicates
... In the present work a method for calculating the standard molar enthalpy and Gibbs free energy of formation anhydrous silicates is proposed. The method is based on the principles of structural ...
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Enthalpy and free energy of Formation of Diamido and monoamido phosphoric acid.
... of formation of the phosphorodiamidate compound which is in between the monoamido and triamido phosphate could not be found in ...Gibbs Free energy using chemical thermodynamics, it is essential to ...
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Non-Exponential Kinetics of Loop Formation in Proteins and Peptides: A Signature of Rugged Free Energy Landscapes?
... the free energy landscape of the polypeptide, and are likely not artifacts related to the finite speed of the chemical changes being probed or the fact that the quenching rate may be dependent on the ...
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Formation constant and free energy values of 1:1 complexes of paraffin wax, cholestrol, napthalene with phenol
... the formation constant (K) of the 1:1 complexes is ...the free energy change (∆G) is also ...calculated formation constant and free energy change values vary which suggests that ...
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Germicidal Action of Some Metals/Metal Ions in Combating E coli Bacteria in Relation to Their Electro Chemical Properties
... low free energy of ...in energy of formation, the time required for inactivation does not vary ...low free energy of formation with a small difference in values (Table ...
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Atomistic Simulations of Ge on Amorphous Silica Substrates
... the energy bins near the ground state configuration tend to contain very few distinct configurations due to the sparsity of inherent structures with very low ...an energy bin with a single structure as a ...
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Mechanical Properties of a β Type Titanium Alloy Cast Using a Calcia Mold for Biomedical Applications
... Authors have focused on calcia particles as heat-resistant investments. 9,10) Calcia particles are among the most stable oxides in terms of the free energy of formation, thus, inhibition of the ...
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A detailed binding free energy study of 2 : 1 ligand–DNA complex formation by experiment and simulation
... the free DNA dodecamer and through the loss in translational, rotational and vibrational degrees of freedom on moving from the free components to the complexed system that our normal mode analysis ...
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Effect of Temperature on Stability Constants of Transition Metal Complexes with Ethambutol Hydrochloride Drug in Aqueous Medium
... Gibb’s free energy change, enthalpy change and entropy change for the formation of metal complexes were determined by using proton ligand stability constant(pKa) and metal ligand stability constant ...
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Study of adhesion between microspheres and rubber surfaces accompanied by meniscus formation and sedimentation
... spheres, and thus a meniscus forms to stabilize the system. Once a meniscus formed, a downward force acted on the spheres to embed them into the BR film. Sedimentation eventually ceased when the angle between the ...
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Molecular origin of high free energy barriers for alkali metal ion transfer through ionic liquid–graphene electrode interfaces
... ions, formation of interphases at the electrodes and differ- ences in the structure of IL ...the free en- ergy barriers and the experimental data is the approximate nature of the approach used in this work, ...
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NMR and NBO investigation of Dopamine properties in point view of Brain activities
... The structures of dopamine and halogenated derivatives were designed primarily using of Chem. Bio Draw 12.0 in scheme 1 and the obtained results were compared to other derivate at the end. The optimization, NBO and NMR ...
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Internal pressure, free volume of aqueous urea solutions at different temperatures
... Gibb’s free energy shows a similar behaviour as that of a cohesive ...gibb’s free energy is decreases with increase of concentration and increases at higher ...gibb’s free energy ...
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Role of Hydrogen Transfer and Ionic Bonding on RR, SS and RS Medetomidine Conglomerates/Acids Stability: A Theoretical Study
... less energy and more stability than the RR enantiomer except the case of (RR)-MM-Oxalic ...Gibbs free energy values, formation of (RR)-MM- AC, (RR)-MM-P and (RS)-MM-P is not spontaneous and it ...
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Phase Diagrams and Defect Thermodynamics to Devise Doping Strategies in Lead Chalcogenide Thermoelectric Materials and its Alloys
... their formation energies. These DFT calculated defect formation energies are then used in the Gibbs free energy description of this phase as part of the Pb-Te thermodynamic model built using ...
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Thermodynamic properties of liquid InNa alloys
... the free energy of mixing are the physical reason responsible for phase separation ...complex formation tendencies and the phase separation in liquid binary ...
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A Model of Electrodiffusion and Osmotic Water Flow and its Energetic Structure
... a free energy decay inequality if external free energy input is set to ...the free energy equality may be useful in obtaining dynamical insight into the solution to the system ...
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Free energy calculations with alchemlyb
... a free ion with a repulsion toward the other Na + in the ...binding free energies [166,167] ...resulting free energies (See Sections ?? and ...
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Dynamic allostery of protein alpha helical coiled-coils
... The mechanism for force generation is not entirely understood but it is thought that a conformational change due to ATP binding and hydrolysis causes a ‘power stroke’ associated with release of ADP and phosphate (Pi). ...
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A model of electrodiffusion and osmotic water flow and its energetic structure
... We remark that the model we just proposed in the bulk is noth- ing other than the Poisson–Nernst–Planck–Stokes system if we let ω = ω 0 given in (2.1) [41]. Indeed, the Poisson–Nernst–Planck system has received much ...
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