We report thermodynamic modeling of the formation axial III–V nanowire heterostructures grown by self-catalyzed and Au-catalyzed vapor–liquid–solid methods.

Considerable work published on chemical reaction-diffusion systems investigates mainly mathematically coupled nonlinear differential equations. This study presents the modeling of a simple elementary chemical reaction with thermodynamically and mathematically coupled heat and mass transport with external mass and heat transfer resistances. The thermodynamic coupling refers that a flow occurs wi...

gasification (BBLG). One particularly harsh application is linings for gasifiers used in the treatment of black liquor (BL). Black liquor is a water solution of the non-cellulose portion of the wood (mainly lignin) and the spent pulping chemicals (Na2CO3, K2CO3, and Na2S). Development of new refractory materials for the black liquor gasification (BLG) application is a critical issue for imp...

Graph Machine Based-QSAR Approach for Modeling Thermodynamic Properties of Amines: Application to CO2 Capture in Postcombustion — Amine scrubbing is usually considered as the most efficient technology for CO2 mitigation through postcombustion Carbon Capture and Storage (CCS). However, optimization of the amine structure to improve the solvent properties requires to sample a large number of poss...

Understanding the factors that can modify the drug release profile of a drug from a Drug-Delivery-System (DDS) is a mandatory step to determine the effectiveness of new therapies. The aim of this study was to assess the Amphotericin-B (AmB) kinetic release profiles from polymeric systems with different compositions and geometries and to correlate these profiles with the thermodynamic parameters...

The current thesis presents work on the structure and dynamics of oligosaccharides and polysaccharides as well as the free energetics of carbohydrate-protein interactions. By applying various computational tools such as molecular dynamics simulations, our in-house fast sugar structure prediction software, replica exchange molecular dynamics, homology modeling, umbrella sampling, steered molecul...

A Bayesian inference methodology is developed for calibrating complex equations of state used in numerical fluid flow solvers. Precisely, the input parameters of three equations of state commonly used for modeling the thermodynamic behavior of so-called dense gas flows, – i.e. flows of gases characterized by high molecular weights and complex molecules, working in thermodynamic conditions close...

Thermodynamic modeling of the H-Mg-Na system is performed for the first time in this work in order to understand the phase relationships in this system. A new thermodynamic description of the stable NaMgH3 hydride is performed and the thermodynamic models for the H-Mg, Mg-Na, and H-Na systems are reassessed using the modified quasichemical model for the liquid phase. The thermodynamic propertie...