Search results for "Free Energy"
showing 10 items of 170 documents
Application of reverse electrodialysis to site-specific types of saline solutions: A techno-economic assessment
2019
Abstract Salinity gradients are a non-conventional source of renewable energy based on the recovery of the Gibbs free energy related to the mixing of solutions at different concentrations. Reverse Electrodialysis is a promising and innovative technology able to convert this energy directly into electric current. The worldwide availability of salinity gradients is limited to those locations where water bodies at different salinity levels are present. The present work analyses a number of different scenarios worldwide, in locations where salinity gradients are naturally available or generated by anthropogenic activities. A techno-economic model of the Reverse Electrodialysis process is presen…
Techno-economic evaluation of Reverse Electrodialysis process in different real environments
2018
Salinity Gradient Power is a promising renewable energy source based on the recovery of the chemical potential released from the mixing of solutions at different concentrations. Natural salinity gradients are extensively available worldwide in natural reservoirs. Reverse Electrodialysis is an innovative technology able to perform a direct conversion of the energy of mixing into electricity. Salinity gradients coming from natural resources or from human activities are worldwide available. In the present work a number of different scenarios, including natural resources (e.g. rivers, seas, lakes and salt ponds), industrial/urban wastes (e.g. brine and treated wastewaters) are analysed. The aim…
Porous silicon based photoluminescence immunosensor for rapid and highly-sensitive detection of Ochratoxin A.
2017
A rapid and low cost photoluminescence (PL) immunosensor for the determination of low concentrations of Ochratoxin A (OTA) has been developed. This immunosensor was based on porous silicon (PSi) and modified by antibodies against OTA (anti-OTA). PSi layer was fabricated by metal-assisted chemical etching (MACE) procedure. Main structural parameters (pore size, layer thickness, morphology and nanograins size) and composition of PSi were investigated by means of X-Ray diffraction (XRD), scanning electron microscopy (SEM) and Raman spectroscopy. PL-spectroscopy of PSi was performed at room temperature and showed a wide emission band centered at 680 ± 20nm. Protein A was covalently immobilized …
Phase separation in multi-component mixtures: the four-component case
2002
Abstract Calculation of ternary phase diagrams for several mixtures formed by two salts and a neutral component is presented here. The phase diagrams are obtained by inspection of the shape of the Gibbs free energy of mixing surface (Gmix) as a function of the composition at constant temperature and pressure. The Gmix surface is calculated by the mean spherical approximation (MSA). The model for the mixtures is represented by hard spheres, with the charged components interacting via a Coulomb potential. The results are interpreted in terms of a thermodynamic analysis of the contributions to the Gibbs free energy of mixing, i.e., the configurational energy, the volume and the entropy of mixi…
Multiscale Simulations of SARS-CoV-2 3CL Protease Inhibition with Aldehyde Derivatives. Role of Protein and Inhibitor Conformational Changes in the R…
2021
We here investigate the mechanism of SARS-CoV-2 3CL protease inhibition by one of the most promising families of inhibitors, those containing an aldehyde group as a warhead. These compounds are covalent inhibitors that inactivate the protease, forming a stable hemithioacetal complex. Inhibitor 11a is a potent inhibitor that has been already tested in vitro and in animals. Using a combination of classical and QM/MM simulations, we determined the binding mode of the inhibitor into the active site and the preferred rotameric state of the catalytic histidine. In the noncovalent complex, the aldehyde group is accommodated into the oxyanion hole formed by the NH main-chain groups of residues 143 …
Understanding the molecular mechanism of the [3 + 2] cycloaddition reaction of benzonitrile oxide toward electron-richN-vinylpyrrole: a DFT study
2016
The [3 + 2] cycloaddition (32CA) reaction of benzonitrile oxide, BNO 2, with an electron-rich N-vinylpyrrole derivative, NVP 3a, in the presence of dichloromethane, has been theoretically studied using density functional theory (DFT) methods at the B3LYP/6-31G(d) level. This 32CA reaction presents a relatively high activation Gibbs free energy as a result of the low polar character of this zwitterionic-type (zw-type) reaction. Analyses of the calculated relative Gibbs free energies and transition state geometries indicate that the studied 32CA reaction, in excellent agreement with experimental outcomes, takes place in a complete regioselective manner as a consequence of the steric repulsion…
Unveiling the regioselectivity in electrophilic aromatic substitution reactions of deactivated benzenes through molecular electron density theory
2021
The origin of the meta regioselectivity in electrophilic aromatic substitution (EAS) reactions of deactivated benzene derivatives is herein analysed through Molecular Electron Density Theory (MEDT). To this end, the EAS reaction of benzenesulfonic acid with the nitronium NO2+ ion in H2SO4 solution has been studied at the ωB97X-D/6-311G(d,p) level. This reaction takes place through a two-step polar mechanism involving the formation of an unstable cation intermediate. The activation Gibbs free energies associated with the three competitive regioisomeric reaction paths are found in the narrow range of 15.5–18.3 kcal mol−1. By using the Eyring–Polanyi equation a relationship of 18.7 (ortho) : 8…
A numerical assessment of the free energy function for fractional-order relaxation
2014
In this paper a novel method based on complex eigenanalysis in the state variables domain is proposed to uncouple the set of rational order fractional differential equations governing the dynamics of multi-degree-of-freedom system. The traditional complex eigenanalysis is appropriately modified to be applicable to the coupled fractional differential equations. This is done by expanding the dimension of the problem and solving the system in the state variable domain. Examples of applications are given pertaining to multi-degree-of-freedom systems under both deterministic and stochastic loads.
Adsorption properties of soluble surface active stilbazium dyes at the air-water interface
2007
The adsorption behaviour of a homologous series of amphiphilic hemicyanines is studied at the air-water interface. The dyes exhibit an unusual, marked odd-even effect with respect to the standard free energy of adsorption and the minimum surface area demand. The reasons for such strong, hitherto unknown odd-even effect is not yet clear.
A thermodynamic approach to study hydrogen-bonding interactions in solvent/solvent/polymer ternary systems
2007
Abstract A thermodynamic approach based on both the classical Flory–Huggins (FH) formalism and the association equilibria (AE) theory has been developed to study the solubility properties of a system formed by a proton-donor solvent (A), a proton-acceptor solvent (B) and a proton-acceptor polymer (C). The miscibility of this ternary system is attained by competitive specific interactions via hydrogen-bonding established between the hydroxyl and carbonyl interacting groups of either solvent–solvent (AB) or solvent–polymer (AC) system components. The binary AB and AC specific interactions and their dependence with the system composition as well as with the extent of the association equilibriu…