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Showing 1 to 20 of 69 for “"Gibbs free energy"”.
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Predicting the Distribution Coefficient of Solvent Extraction of Rare Earth Elements Based on the Gibbs Free Energy and Thermodynamic Theory for Equilibrium Constant
… deviation in log D vs. pH plot is the standard Gibbs free energy that gradual changes with its atomic number. The proposed model can be utilized to calculate the separation factor of the lanthanides and yttrium. A model was presented to determine any lanthanide extraction efficiency with the aid …
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Computer Simulation of Ion-Induced Nucleation in the Presence of Single Ions and Ion Pairs
… simulations have shown that the location of the Gibbs free energy minimum on the free energy profile is a key factor controlling the barrier heights for different ions/pairs. When the minimum is located at larger cluster sizes, there is a smaller loss of gas phase entropy between the Gibbs free …
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Modeling and simulation of multi-component condensed phase combustion at the meso-scale
… i) a continuum formulation that is based on Gibbs free energy called the Gibbs formulation, ii) a well-posed equation of state (EOS) for condensed-phase materials, iii) reaction rate calibration based on reactive molecular dynamics (RMD) simulation results, and iv) a choice of a diffusion …
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Characterization of block copolymers and polymer blends by inverse gas chromatography
… equilibrium data in the literature, the Gibbs free energy of mixing of binary mixtures (G<sub>M</sub> ) calculated with the model were compared to experimental values. Mixtures containing ketones, aromatics hydrocarbons, chlorinated hydrocarbons, alcohols and water were studied. With the …
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Interval Methods for Reliable Computations of Phase Equilibrium From Equation of State Models
… have addressed the phase split problem with the Gibbs energy minimization approach. INTSTAB is first used to obtain all the stationary points. They provide extremely good initial estimates for the equilibrium phase compositions. An enhanced Han-Powell method for successive quadratic programming …
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Equilibrium states of ferromagnetic abelian lattice systems
… is proven that the low temperature expansion for Gibbs free energy is analytic. It is also shown that it is not necessary to consider gauge models in the case of Zm on ZV lattice.
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Cu2ZnSn(S,Se)4 photovoltaic absorber fabrication by hydride chalcogenization of electrodeposited precursors
… reacted films. Prior to this work, the value of Gibbs free energy of formation for CZTSe had been unreported. Herein, empirical results from simultaneous H2S/H2Se reaction are combined with an estimate by Scragg [3] for the Gibbs free energy of formation of CZTS to estimate that of CZTSe. The new …
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Calculation of thermodynamic properties of gas mixtures at high temperatures
… and pressure is determined by minimizing the Gibbs free energy. Species of the following types are included in the mixture: atoms and atomic ions, diatomic and linear triatomic molecules and ions, and electrons. Quantum statistical mechanics is used to determine thermodynamic properties of …
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The quantification and characterization of soil carbon pools in biofuel agriculture.
The shift toward renewable energy resources through agricultural biofuel production provides an opportunity to study and implement sustainable land management practices that improve soil health and a deeper understanding of mechanisms involved in terrestrial carbon cycling. Agricultural land …
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Design, synthesis, and thermodynamic evaluation of peptidomimetic ligands binding to the Src SH2 domain
… in ligand-binding due to the tendency of the Gibbs free energy (ΔG°) to lack a correlation with enthalpy (ΔH°), entropy (ΔS°), or both. Binding studies of various pYEEI-derived peptidomimetic ligands to the Src SH2 domain were evaluated to investigate the effects of structural changes on …
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A computer simulation of the protonation and metal complexation properties of fulvic acids
… macromolecules is evaluated by focussing on the Gibbs free energy of the complexation process. The change in Gibbs free energy, characteristic of a specific complexation reaction, is modified by the electrostatic interactions between sites. ΔG is modified by a factor dependent on the work of …
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Investigation of the determinants of thermal stability of the nitrile hydratase from Geobacillus pallidus RAPc8
… determined and represented as the difference in free energy of thermal unfolding (change in Gibbs free energy) of the single and composite mutants relative to the wild type nitrile hydratase. The measured residual activity following thermal inactivation was used together with the Arrhenius …
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Thermodynamics of λ-PCR Primer Design and Effective Ribosome Binding Sites
… was measured using both whole-cell and cell-free systems to determine which system yields higher protein concentrations. A number of other factors were tested to optimize conditions for high protein expression, including: induction time, IPTG concentration, temperature, and media (for the …
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Aib(2)oxyntomodulin Peptide Molecular Self-Assembly: Smart Nanostructures Toward Long Acting Formulation for Obesity and Diabetes Type 2
… through suppressing the food intake, raising the energy expenditure, and increasing insulin secretion to maintain the normal blood glucose level in the body. Nevertheless, due to the fast renal clearance of Oxm via proteolytic degradation, Oxm fibrils were explored and discovered to enhance Oxm …
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Continuum models for intergranular films in silicon nitride and comparison to atomistic simulations
… model that incorporates bulk-thermodynamic Gibbs free energy functions and treats non-bulk equilibrium compositions is developed. Kinetic equations are derived to solve for the equilibrium fields. While the simulations do not reach equilibrium, some trends can be observed. Locally charged …
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Ab initio Calculations of Optical Rotation
… data. When applicable, well-converged Gibbs free energy differences among confomers were determined using complete-basis-set extrapolations of CC energies in order to obtain Boltzmann-averaged specific rotations. The overall results indicate that the theoretical rotation is highly …
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Investigating the bioprotective properties of sugars
… micelles; where by the impact sugars have on the free energy of exposure of hydrocarbon groups present within the surfactant micelles was examined. The observation made for sugar-surfactant study was then applied to explain the stabilisation of the native structure and thus the physiologically …
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Analysis of pathways for volatile-bearing mineral formation in carbonaceous chondrites using thermodynamic simulations
… however, few studies have considered gases. A Gibbs free energy minimization approach was used to investigate the formation of the Tagish Lake meteorite's low temperature matrix including gases and liquid water, with starting compositions of low O and high O determined from its bulk …
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Analysis of pathways for volatile-bearing mineral formation in carbonaceous chondrites using thermodynamic simulations
… however, few studies have considered gases. A Gibbs free energy minimization approach was used to investigate the formation of the Tagish Lake meteorite's low temperature matrix including gases and liquid water, with starting compositions of low O and high O determined from its bulk …
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Characterization of unstructured video
… to be optimal in an information theoretic and Gibbs Free Energy sense. Finally, we present a set of interfaces that use these features and groupings to enable browsing and editing of unstructured video content.
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