Review of computational approaches to predict the thermodynamic stability of inorganic solids

CJ Bartel - Journal of Materials Science, 2022 - Springer
Improvements in the efficiency and availability of quantum chemistry codes, supercomputing
centers, and open materials databases have transformed the accessibility of computational …

Recent advances in thermodynamic analysis of biomass gasification: A review on numerical modelling and simulation

M Ajorloo, M Ghodrat, J Scott, V Strezov - Journal of the Energy Institute, 2022 - Elsevier
Due to environmental and economic advantages, the production and utilization of
renewable and eco-friendly fuels derived from residues have received attention globally …

Co-gasification of waste PET, PP and biomass for energy recovery: A thermodynamic model to assess the produced syngas quality

DA Buentello-Montoya, CA Duarte-Ruiz… - Energy, 2023 - Elsevier
Co-gasification of plastics with biomass is an attractive energy-recovery option to handle the
plastic waste generated by society and requires further study. This work presents a …

Binary mixture (1: 1) of Triton X100 and Propranolol hydrochloride in an aqueous solution of NaCl: Whether mixed micelles are formed, possible clarification in 1H …

M Poša, D Škorić, A Pilipović - Journal of Molecular Liquids, 2023 - Elsevier
Micellisation of the binary mixture (1: 1) of non-ionic surfactant Triton X100 and surface-
active drug Propranolol hydrochloride is examined in an aqueous solution of NaCl (0.3 …

An energy and exergy analysis of biomass gasification integrated with a char-catalytic tar reforming system

D Buentello-Montoya, X Zhang - Energy & Fuels, 2019 - ACS Publications
Adequate tar removal is a recurrent challenge for biomass gasification. Materials such as
char and activated char are promising catalysts for tar reforming because of their activity …

A Simple and Fast Method for Investigating the Liquid–Vapor Equilibrium of the Water-Acetic Acid System

P Prodan, M Neffat, R Bonomi - Journal of Chemical Education, 2024 - ACS Publications
The activity proposed in this study aims to investigate the equilibrium between the liquid and
vapor phases in a mixture of water and acetic acid, both of which are volatile substances …

Valorization of waste biomass via an integrated gasification system for the co-production of dimethyl ether and urea

DA Buentello-Montoya, L Sepúlveda-Montufar… - Energy, 2025 - Elsevier
Energy and chemicals such as urea have a large carbon footprint associated to greenhouse
gas emissions and must be developed sustainably for the sake of society. This work …

Thermodynamic models applied to CO2 absorption modelling

T N. Borhani, SA Nabavi, DP Hanak… - Reviews in Chemical …, 2021 - degruyter.com
Carbon capture, utilisation, and storage (CCUS) is considered as the least cost-intensive
option towards achieving the emission reduction target by 2050. One of the important …

Improving the Teaching/Learning Process in the Binary Vapor–Liquid Equilibrium Experiment Based on the Activity Coefficient Model

Z Qi, L Xu, Y Chen, S Cai - Journal of Chemical Education, 2024 - ACS Publications
This study revamps and optimizes the teaching and learning process and instrument for the
classic binary vapor–liquid equilibrium experiment by combining activity coefficient model …

Thermodynamics and Machine Learning Based Approaches for Vapor–Liquid–Liquid Phase Equilibria in n-Octane/Water, as a Naphtha–Water Surrogate in Water …

S Lopez-Zamora, J Kong, S Escobedo, H Lasa - Processes, 2021 - mdpi.com
The prediction of phase equilibria for hydrocarbon/water blends in separators, is a subject of
considerable importance for chemical processes. Despite its relevance, there are still …