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РАСЧЕТ ТЕРМОДИНАМИЧЕСКИХ ПАРАМЕТРОВ ПРОЦЕССОВ НА ПРИМЕРЕ РЕАКЦИЙ КОМПЛЕКСООБРАЗОВАНИЯ

Journal of Bioinformatics and Genomics, 2023
В статье описан процесс расчета основных термодинамических показателей комплексообразования химических соединений, отличающихся особым типом взаимодействия – донорно-акцепторным взаимодействием.
Шачнева Е.Ю.
doaj   +1 more source

From Steam Engines to Chemical Reactions: Gibbs’ Contribution to the Extension of the Second Law

Entropy, 2016
The present work analyzes the foundations of Gibbs’ thermodynamic equilibrium theory, with the general aim of understanding how the Second Law—as formulated by Clausius in 1865—has been embodied into Gibbs’ formal system and extended to processes ...
Emilio Marco Pellegrino, Luigi Cerruti, Elena Ghibaudi   +2 more
doaj   +1 more source

The Important Thermal Characteristics of Matter and Their Computations with the Use of the Gibbs Potentials

Фізика і хімія твердого тіла, 2018
In this paper, the important thermal characteristics of matter  (they describe thermodynamic systems in a state of thermodynamic equilibrium) were calculated.
Yaroslav S. Budzhak, Tadeusz Waclawski
doaj   +1 more source

dGPredictor: Automated fragmentation method for metabolic reaction free energy prediction and de novo pathway design.

PLoS Computational Biology, 2021
Group contribution (GC) methods are conventionally used in thermodynamics analysis of metabolic pathways to estimate the standard Gibbs energy change (ΔrG'o) of enzymatic reactions from limited experimental measurements.
Lin Wang, Vikas Upadhyay, Costas D Maranas   +2 more
doaj   +1 more source

Environmental aspects of water supply to the Kyrgyz-Turkish “Manas” University campus and their assessment in the condition of the “Greenmetric” system criteria

MANAS: Journal of Engineering
The paper considers the environmental aspects of water supply in the campus of Kyrgyz-Turkish “Manas” University, and evaluates them in the context of the indicators of the “UI GreenMetric World University Ranking – 2024” system: SI-infrastructure (70.33%
Zarlik Maimekov, Damira Sambaeva, Janarbek Izakov, Mirlan Moldobaev   +3 more
doaj   +1 more source

Gibbs-preserving maps outperform thermal operations in the quantum regime

New Journal of Physics, 2015
In this brief paper, we compare two frameworks for characterizing possible operations in quantum thermodynamics. One framework considers thermal operations—unitaries which conserve energy.
Philippe Faist, Jonathan Oppenheim, Renato Renner   +2 more
doaj   +1 more source

A Thermodynamic 3D Model for the Simulation of Diffusion‐Controlled Alloying Processes in Heterogeneous Material Structures

Advanced Engineering Materials, EarlyView.
A numerical model resulting from irreversible thermodynamics for describing transport processes is introduced, focusing on thermodynamic activity gradients as the actual driving force for diffusion. Implemented in CUDA C++ and using CalPhaD methods for determining the necessary activity data, the model accurately simulates interdiffusion in aluminum ...
Ulrich Holländer, Leonhard Holländer, André Langohr, Hans Jürgen Maier   +3 more
wiley   +1 more source

Electrical Conductivities of Conductors, Semiconductors, and Their Mixtures at Elevated Temperatures

Advanced Engineering Materials, EarlyView.
This article presents a comprehensive review of temperature‐dependent electrical conductivity data for multiple material classes at elevated temperatures, highlighting a persistent conductivity gap between metals and semiconductors in the range of 102$\left(10\right)^{2}$– 107$\left(10\right)^{7}$ S/m. Metal–ceramic irregular metamaterials are proposed
Valentina Torres Nieto, Marcia A. Cooper
wiley   +1 more source

Encapsulation mechanism of α-mangostin by β-cyclodextrin: Methods of molecular docking and molecular dynamics

Journal of Advanced Pharmaceutical Technology & Research, 2021
The study aimed to investigate the interaction of host-guest between α-mangostin and β-cyclodextrin (βCD) and also to calculate the energy of the complex system between α-mangostin with βCD for drug delivery using methods of 15 molecular dynamics and ...
Dian Triwahyuningtyas, Sandra Megantara, Tai Tze Hong, Muhammad Yusuf, Muchtaridi Muchtaridi   +4 more
doaj   +1 more source

Al–Cu Composite Casting of Laser‐Deoxidized Copper: Bonding, Interfacial Chemistry, and Thermal Conductivity

Advanced Engineering Materials, EarlyView.
This study investigates laser‐based oxide removal of Cu inserts in oxygen‐free conditions and examines long‐term oxidation kinetics and surface chemistry under different atmospheres via X‐ray photoelectron spectroscopy. Al–Cu compound casting with differently oxidized surfaces is performed, and intermetallic phase formation, morphology, and thermal ...
Timon Steinhoff, Finn‐Lennard Janthur, Sascha Zimmermann, Sarah Seffer, Jörg Hermsdorf, René Gustus, Ludger Overmeyer, Wolfgang Maus‐Friedrichs, Hans Jürgen Maier, Christian Klose   +9 more
wiley   +1 more source