Search results for "Free Energy"
showing 10 items of 170 documents
Potential use of activated carbon derived from Persea species under alkaline conditions for removing cationic dye from wastewaters
2017
Abstract The use of Persea americana has been studied as an alternative source of activated carbon for the removal of dyes from wastewater. Chemical activation using phosphoric acid was employed for the preparation of the activated carbon (C-PAN). The BET surface area and the total pore volumes were found to be 1593 m2/g and 1.053 cm3/g, respectively. This study investigates the effect of some parameters like, dye concentration, adsorbent dose, contact time and pH for the best comprehension of the adsorption manner. Adsorption kinetic follows pseudo-second order kinetic model. Langmuir and Freundlich isotherms models were used to analyze the adsorption equilibrium data and the best fits to …
Aqueous Solubility Diagrams for Cementitious Waste Stabilization Systems. 4. A Carbonation Model for Zn-Doped Calcium Silicate Hydrate by Gibbs Energ…
2002
A thermodynamic Gibbs energy minimization (GEM) solid solution-aqueous solution (SSAS) equilibrium model was used to determine the solubility of Zn from calcium silicate hydrate (CSH) phases doped with 0, 0.1, 1, 5, and 10% Zn at a unity (Ca+Zn)/Si molar ratio. Both the stoichiometry and standard molar Gibbs energy (G(o)298) of the Zn-bearing end-member in the ideal ternary Zn-bearing calcium silicate hydrate (CZSH) solid solution were determined by a "dual-thermodynamic" (GEM-DT) estimation technique. The SSAS model reproduces a complex sequence of reactions suggested to occur in a long-term weathering scenario of cementitious waste forms at subsurface repository conditions. The GEM model …
Biopolymer-Targeted Adsorption onto Halloysite Nanotubes in Aqueous Media.
2017
Studies on the adsorption of biopolymers onto halloysite nanotubes (HNTs) in water were conducted. Three polymers with different charges-anionic (pectin), neutral (hydroxypropyl cellulose), and cationic (chitosan)-were chosen. The thermodynamic parameters for the adsorption of polymers onto the HNT surface were determined by isothermal titration calorimetry (ITC). The experimental data were interpreted based on a Langmuir adsorption model. The standard variations in free energy, enthalpy, and entropy of the process were obtained and discussed. Turbidimetry was used to evaluate the stability of functionalized nanoparticles in water. The ζ-potential clarified the surface charge properties of …
Elastoplastic Damaging Model for Adhesive Anchor Systems. I: Theoretical Formulation and Numerical Implementation
2011
In this and in the companion paper, the mechanical response of adhesive anchor systems is theoretically and numerically predicted and experimentally observed. The theoretical prediction is on the basis of an elastoplastic damaging model formulated to predict the structural response associated with the development of a fracture in adhesive anchor systems. This part describes the analytical model developed in the framework of a thermodynamically consistent theory, which assumes adhesion where the structure is sound, and friction in correspondence with the fracture. Isotropic damage is considered. The model can predict the structural behavior at the interface between two surfaces of ductile, b…
A unified residual-based thermodynamic framework for strain gradient theories of plasticity
2011
Abstract A unified thermodynamic framework for gradient plasticity theories in small deformations is provided, which is able to accommodate (almost) all existing strain gradient plasticity theories. The concept of energy residual (the long range power density transferred to the generic particle from the surrounding material and locally spent to sustain some extra plastic power) plays a crucial role. An energy balance principle for the extra plastic power leads to a representation formula of the energy residual in terms of a long range stress, typically of the third order, a macroscopic counterpart of the micro-forces acting on the GNDs (Geometrically Necessary Dislocations). The insulation …
Polymer solutions: Equilibrium clusters versus shear clusters
2021
Abstract Polymer solutions are inhomogeneous on mesoscopic scales as a result of chemical bonds linking their monomeric units. This situation leads to polymer clusters within which the polymer concentration c cluster is only a small fraction of the overall concentration c. The ratio c/ c cluster (overlap parameters Ω ) quantifies the number of clusters that need to overlap to yield c. Equilibrium clusters (minimization of Gibbs energy) and shear clusters (minimization of entropy production) differ fundamentally where Ω equil ≥ Ω shear . Only in the vicinity of the glass transition temperature and at high concentration the opposite is the case. Experimental information on Ω equil as a functi…
Unraveling the Reaction Mechanism of Enzymatic C5-Cytosine Methylation of DNA. A Combined Molecular Dynamics and QM/MM Study of Wild Type and Gln119 …
2016
M.HhaI is a DNA methyltransferase from Haemophilus hemolyticus that catalyzes the transfer of a methyl group from S-adenosyl-l-methionine (SAM) to the C5 position of a cytosine. This enzyme is a paradigmatic model for C5 DNA methyltransferases due to its major homology to mammalian enzymes and to the availability of high-resolution structures of the DNA–enzyme complex. In spite of the number of experimental and theoretical analyses carried out for this system, many mechanistic details remain unraveled. We have used full atomistic classical molecular dynamics simulations to explore the protein–SAM–DNA ternary complex, where the target cytosine base is flipped out into the active site for bot…
A nuclear ribosomal DNA pseudogene in triatomines opens a new research field of fundamental and applied implications in Chagas disease
2015
A pseudogene, designated as "ps(5.8S+ITS-2)", paralogous to the 5.8S gene and internal transcribed spacer (ITS)-2 of the nuclear ribosomal DNA (rDNA), has been recently found in many triatomine species distributed throughout North America, Central America and northern South America. Among characteristics used as criteria for pseudogene verification, secondary structures and free energy are highlighted, showing a lower fit between minimum free energy, partition function and centroid structures, although in given cases the fit only appeared to be slightly lower. The unique characteristics of "ps(5.8S+ITS-2)" as a processed or retrotransposed pseudogenic unit of the ghost type are reviewed, wi…
On the pyrolytic decomposition of cadmium carbonate
1996
The pyrolytic decomposition of cadmium carbonate was studied by thermogravimetry (TG), derivative thermogravimetry (DTG), differential thermoanalysis (DTA) and exoemission of electrons (EEE).
Variational Formulations for Coupled BE/FE Methods in Elastostatics
1994
Ein gekoppeltes BEM/FEM-Problem aus der Elastostatik, ein typisches Substrukturproblem, wird im Rahmen der symmetrisch-definiten BEM behandelt. Es werden vier verschiedene Variationsformulierungen vorgestellt, in deren jeder die Transmissionsbedingungen gegenuber der Trennflache zwischen FE-Unterregion und BE-Unterregion die Rolle naturlicher Randbedingungen spielen. Zwei der oben erwahnten Formulierungen sind Stationaritatsprinzipien in gemischter Form, die anderen beiden sind Sattelpunkt-Prinzipien, d. h. Kombinationen des Rand-min-max-Prinzips entweder mit dem Prinzip der minimalen Gesamtpotentialenergie oder mit dem Prinzip der minimalen Gesamtkomplementaritatsenergie. Jedes der oben an…