[HTML][HTML] Water structure, properties and some applications–A review

GM Kontogeorgis, A Holster, N Kottaki… - … and Thermal Analysis, 2022 - Elsevier
Water is a fascinating substance with lots of properties not encountered in other compounds.
It has been suggested that making use of water's “anomalous” properties can lead to …

[HTML][HTML] Equations of state in three centuries. Are we closer to arriving to a single model for all applications?

GM Kontogeorgis, X Liang, A Arya… - … Engineering Science: X, 2020 - Elsevier
Equations of state represent the cornerstone of thermodynamic models. They have the
potential of being used for a wide range of properties, systems and conditions and thus in …

The A in SAFT: developing the contribution of association to the Helmholtz free energy within a Wertheim TPT1 treatment of generic Mie fluids

S Dufal, T Lafitte, AJ Haslam, A Galindo… - Molecular …, 2015 - Taylor & Francis
An accurate representation of molecular association is a vital ingredient of advanced
equations of state (EOSs), providing a description of thermodynamic properties of complex …

Purely predicting the pharmaceutical solubility: What to expect from PC-SAFT and COSMO-RS?

M Klajmon - Molecular Pharmaceutics, 2022 - ACS Publications
A pair of popular thermodynamic models for pharmaceutical applications, namely, the
perturbed-chain statistical associating fluid theory (PC-SAFT) equation of state and the …

Wertheim's association theory for phase equilibrium modeling in chemical engineering practice

CT Lira, JR Elliott, S Gupta… - Industrial & Engineering …, 2022 - ACS Publications
Association and complex formation are the most important contributors to nonidealities in
modeling phase equilibria. Models based on Wertheim's association theory are reviewed in …

Distinguishing weak and strong hydrogen bonds in liquid water—A potential of mean force-based approach

AV Muthachikavil, B Peng… - The Journal of …, 2021 - ACS Publications
The ability to form hydrogen bonds is one of the most important factors behind water's many
anomalous properties. However, there is still no consensus on the hydrogen bond structure …

Review of asphaltene deposition modeling in oil and gas production

A Al-Hosani, S Ravichandran, N Daraboina - Energy & Fuels, 2020 - ACS Publications
Asphaltene precipitation and deposition in the reservoir, near-wellbore region, and pipelines
is one of the critical problems in flow assurance. It can cause a blockage of pore throats and …

Review and new insights into the application of molecular-based equations of state to water and aqueous solutions

LF Vega, F Llovell - Fluid Phase Equilibria, 2016 - Elsevier
Water is a fascinating compound, essential to our life and present in most of the biological
and industrial systems. In spite of its importance, the particular features of water and the …

Toward Nonaqueous Alkanolamine-Based Carbon Capture Systems: Parameterizing Amines, Secondary Alcohols, and Carbon Dioxide-Containing Systems in s …

A Schulze-Hulbe, F Shaahmadi… - Industrial & …, 2023 - ACS Publications
Replacement of aqueous alkanolamine-based carbon capture fluids with nonaqueous
alternatives may be a promising route to reduce the energy requirements of current …

Predicting the thermodynamics of ionic liquids: what to expect from PC-SAFT and COSMO-RS?

L Jiřiště, M Klajmon - The Journal of Physical Chemistry B, 2022 - ACS Publications
Two popular thermodynamic modeling frameworks, namely, the PC-SAFT equation of state
and the COSMO-RS model, are benchmarked for their performance in predicting the …