Results 21 to 30 of about 9,091,506 (300)

LFER and the Effect of Temperature on Oxyanion Adsorption by Goethite [PDF]

E3S Web of Conferences, 2019
A linear relationship between the Gibbs free energy, ΔGr,H+, of the aqueous complex deprotonation reaction, and the Gibbs free energy, ΔGr,ads, of bidentate surface complexation reaction of oxyanions was derived from modelling of temperature dependent ...
Dabizha Anna, Vlasova Nataliya, Kersten Michael   +2 more
doaj   +1 more source

A thermodynamic insight into viral infections: do viruses in a lytic cycle hijack cell metabolism due to their low Gibbs energy?

Heliyon, 2020
After adsorption and penetration, a virus hijacks a cell's metabolic machinery and uses it as a medium for its reproduction and growth through multiplication.
Marko Popovic, Mirjana Minceva
doaj   +1 more source

Fast free energy estimates from λ-dynamics with bias-updated Gibbs sampling

Nature Communications, 2023
Relative binding free energy calculations have become an integral computational tool for lead optimization in structure-based drug design. Classical alchemical methods, including free energy perturbation or thermodynamic integration, compute relative ...
Michael T. Robo, Ryan L. Hayes, Xinqiang Ding, Brian Pulawski, Jonah Z. Vilseck   +4 more
doaj   +1 more source

Nitrate Reduction Reaction on Zr-Doped TiO₂ (101) Surfaces Investigated by First-Principles Calculations

Crystals, 2023
Electrochemical nitrate reduction to ammonia is an efficient strategy for nitrate removal and ammonia production in ambient conditions. TiO2 is a promising electrocatalyst for such a reaction, but chemical doping is still needed to further improve the ...
Xiyu He, Fan Yang, Qiaodan Hu, Jiewei Yin, Junliang Zhang   +4 more
doaj   +1 more source

Calculation of Gibbs free energy of curcumin.

, 2022
Calculation of Gibbs free energy of curcumin.
Khalid Mahmood (259708), Nabeela Ameer (12368851), Hafiz Muhammad Abdur Rahman (12368857), Mubashir Aziz (11857016), Muhammad Hanif (1737865), Nasreen Ramzan (12368854), Qurat-ul-Ain Ahmad (3948437)   +6 more
core   +1 more source

Gibbs Free Energy of Formation of Synthetic Cryptomelane

CHIMIA, 1984
Cryptomelane with a formal composition of K0.88Mn(III)0.24Mn(IV)7.60O16.00∙0.33H2O was precipitated from a solution of sulfuric acid containing dissolved manganese sulfate.
Raphael Hypólito, José Vicente Valarelli, Rudolf Giovanoli, Silvania M. Netto   +3 more
doaj   +1 more source

Analytical prediction of enthalpy and Gibbs free energy of gaseous molecules

Chemical Thermodynamics and Thermal Analysis, 2022
By employing the improved deformed Pöschl-Teller oscillator to describe the internal vibration of a diatomic molecule, new equations for predicting the molar enthalpy and Gibbs free energy of diatomic molecules were obtained.
E.S. Eyube, P.P. Notani, H. Samaila
doaj   +1 more source

DEVELOPMENT OF THE Fe–Al ALLOY PHASE EQUILIBRIUM SYSTEM AND THE Fe–Al–C TRIPLE SYSTEM IN THE THERMO-CALC PROGRAM [PDF]

European Journal of Materials Science and Engineering
In this study, the phase diagrams of the Fe–Al binary and Fe–Al–C ternary systems were analyzed using the Thermo-Calc program. Based on Gibbs free energy, enthalpy, and other thermodynamic parameters, the stability of intermetallic phases under various ...
RAKHMATALIEV Shohruh , BENKE Marton
doaj   +1 more source

Thermodynamics Analysis on Hydrochloric Acid Leaching for Waste Ceria-Based Rare Earth Polishing Powder

Kuangchan zonghe liyong, 2023
This is an essay in the field of metallurgical engineering. Thermodynamics of the reaction, hydrochloric acid leaching for waste ceria-based rare earth polishing powder, was studied in this work.The influences on the leaching rate of the waste polishing ...
Shuo Dong, Bangwen Zhang, Ruichao Zhao, Chaoke Bulin, Fang Liu   +4 more
doaj   +1 more source

Arsenate and Arsenite Reaction Kinetics with Ferric Hydroxides Using Quantum Chemical Calculations

Chimica Techno Acta, 2018
The knowledge of the mechanism involved in the process of adsorption and desorption of arsenate and arsenite with ferric hydroxides is important to address the water toxicity problems and to tackle the adverse effect of these substances in nature.
Cijin J. George, Sougata Santra, G. V. Zyryanov, Kousik Giri   +3 more
doaj   +1 more source