Editorial Board Members’ Collection Series: Molecular Simulation and Thermodynamics

A special issue of Thermo (ISSN 2673-7264).

Deadline for manuscript submissions: 20 May 2025 | Viewed by 4139

Special Issue Editors


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Department of Chemistry and ICCRAM, University of Burgos, 09001 Burgos, Spain
Interests: multiscale materials modeling; thermodynamics; in silico toxicology; safe and sustainable by design; deep eutectic solvents; CO2 capture; nanomaterials; phase equilibrium; physical chemistry
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Materials Science, Energy, and Nano-Engineering MSN Department, Mohammed VI Polytechnic University, Lot 660, Hay Moulay Rachid, Ben Guerir 43150, Morocco
Interests: thermodynamics; fluid phase equilibrium; structure–properties relationships; various thermodynamic-based models; process simulation models
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Guest Editor
Department of Chemical Engineering, Northeastern University, Boston, MA 02115, USA
Interests: design and manipulation of molecular/materials chemistry and structure for new property discovery, new functionality, and technology development by combining theoretical and experimental methods; high performance computing; quantum chemistry; statistical mechanics; polymer physics; materials and biomolecular engineering
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Department of Chemical, Paper, and Biomedical Engineering, Miami University, 64 Engineering Building 650 E High Street, Oxford, OH 45056, USA
Interests: thermodynamics; phase-equilibrium; molecular simulation; separation processes
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Special Issue Information

Dear Colleagues,

This Special Issue is devoted to multiscale materials modelling approaches for the design of safe, sustainable and functional materials and their use for various applications. In fact, research considering atomistic- and molecular-level simulations, such as first-principles (specially Density Functional Theory) and classical molecular dynamics simulations for predicting a materials’ relevant physicochemical properties and phase equilibria in solid, liquid and gas phases, are welcome. Mesoscale simulations as well as upscale theoretical studies (including computational fluid dynamics, process engineering) coupling molecular level simulations with thermodynamics modelling (including advanced equations of state) will be also considered. Studies coupling fundamental atomic-level simulations with thermodynamics modelling and process engineering are additionally welcome. Finally, in silico studies for predicting materials’ safety and sustainability as well as their environmental impact will be also included in this Special Issue.

Prof. Dr. Santiago Aparicio
Prof. Dr. Johan Jacquemin
Prof. Dr. Steve Lustig
Dr. Andrew S. Paluch
Prof. Dr. William E. Acree, Jr.
Guest Editors

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Keywords

  • multiscale materials modeling
  • in silico safety and sustainability
  • advanced equations of state
  • predictive modelling
  • molecular thermodynamics

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Published Papers (3 papers)

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Research

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24 pages, 4599 KiB  
Article
Molecular, Crystalline, and Microstructures of Lipids from Astrocaryum Species in Guyana and Their Thermal and Flow Behavior
by Shaveshwar Deonarine, Navindra Soodoo, Laziz Bouzidi, R. J. Neil Emery, Sanela Martic and Suresh S. Narine
Thermo 2024, 4(1), 140-163; https://doi.org/10.3390/thermo4010009 - 12 Mar 2024
Cited by 1 | Viewed by 1609
Abstract
The phase behavior of lipids extracted from Astrocaryum vulgare (AV) and Astrocaryum aculeatum (AA) pulp and kernels and their microstructural, thermal and flow properties were studied. The lipid profiles, crystal structures, microstructures, thermal stabilities and flow behaviors of these lipids provided important structure–function information [...] Read more.
The phase behavior of lipids extracted from Astrocaryum vulgare (AV) and Astrocaryum aculeatum (AA) pulp and kernels and their microstructural, thermal and flow properties were studied. The lipid profiles, crystal structures, microstructures, thermal stabilities and flow behaviors of these lipids provided important structure–function information that are useful to assess potential applications in the food, cosmetic and pharmaceutical industries. AV and AA fruits were sourced from the lowlands and rainforests, respectively, of Guyana. AV and AA pulp oils (AVP and AAP) were distinguished from each other in composition and unsaturation, with AVP oils being predominated by a di-unsaturated TAG (2-(palmitoyloxy)propane-1,3-diyl dioleate (POO)) and AAP oils predominated by propane-1,2,3-triyl trioleate (OOO); there were unsaturation levels of 65% and 80%, respectively. The main fatty acids in AVP oils were oleic, palmitic and stearic; for AAP, these were oleic, linoleic, palmitic and stearic. The kernel fats of AV and AA were similar in composition and had saturation levels of 80%, being mainly comprised of tri-saturated TAGs propane-1,2,3-triyl tridodecanoate (LLL) and 3-(tetradecanoyloxy)propane-1,2-diyl didodecanoate (LML). The onset of mass loss (T5%on) of AV and AA pulp oils were similar at 328 ± 6 °C, which were 31 °C ± 9 higher compared to that of the kernel fats, which demonstrated similar T5%on = 293 ± 7 °C. AA and AV pulp oils were liquid at room temperature, with melting points of −5 ± 1 °C and 3 ± 1 °C, respectively; both kernel fats were solid at room temperature, packing in β′ (90% of crystals) and β (10% of crystals) polymorphic forms and melting almost identically at 30 ± 1 °C. Pulp oils demonstrated sporadic nucleation at the onset of crystallization with slow growth into rod-shaped crystallites, leading to an approximately 50% degree of crystallization at undercooling of approximately 40K. Nucleation for kernel fats was instantaneous at undercooling of approximately 23K, demonstrating a spherulitic growth pattern incorporating crystalline lamella and a 90% degree of crystallization. Kernel fats and pulp oils demonstrated Newtonian flow behavior and similar dynamic viscosity in the melt, approximately 28.5 mPa·s at 40 °C. The lipid profiles of AVP and AAP oils were dominated by unsaturated TAGs, suggesting potential nutrition and health benefits, particularly compared to other tropical oils with higher saturation levels, such as palm oil. AAP oil in particular is as unsaturated as olive oil, contains high levels of beta carotene and provides a unique flavor profile. The AAK and AVK lipid profiles and phase transformation indicate potential for applications where a high solid fat content and medium-chain fatty acids are required. Their high lauric and myristic acid content makes them similar to industrially important tropical oils (coconut and palm kernel), suggesting their use in similar formulations. The melting point and plasticity of the kernel fats are similar to that of cocoa and shea butters, suggesting use as replacements in cosmetics, foods and confections. There is, however, the need to better understand their nutritional status and effects on health. Full article
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9 pages, 448 KiB  
Article
Abraham Model Solute Descriptors for Favipiravir: Case of Tautomeric Equilibrium and Intramolecular Hydrogen-Bond Formation
by Emily Yao and William E. Acree, Jr.
Thermo 2023, 3(3), 443-451; https://doi.org/10.3390/thermo3030027 - 10 Aug 2023
Cited by 3 | Viewed by 1211
Abstract
Experiment-based Abraham model solute descriptors are calculated based on recently published solubility data for favipiravir dissolved in 12 chemically diverse organic mono-solvents. The calculated descriptor values indicate that favipiravir engages in intramolecular hydrogen formation that renders the hydroxyl functional group on the pyrazine [...] Read more.
Experiment-based Abraham model solute descriptors are calculated based on recently published solubility data for favipiravir dissolved in 12 chemically diverse organic mono-solvents. The calculated descriptor values indicate that favipiravir engages in intramolecular hydrogen formation that renders the hydroxyl functional group on the pyrazine ring system unable to form intermolecular hydrogen bonds with the surrounding solvent molecules. Our study further shows that the existing group contribution and machine learning methods provide rather poor estimates of the experiment-based solute descriptors of favipiravir. Poor estimation likely occurs, in part, because the methods fail to account for the intramolecular hydrogen-bonds that are believed to be formed. In the current study, it was found that the solute descriptors estimated using three different methods provided rather poor estimates of the observed solubility behavior of favipiravir, with the overall average standard errors between the experimental and predicted molar solubilities exceeding 0.40 log units. Full article
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Review

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30 pages, 2113 KiB  
Review
Linking Solution Microstructure and Solvation Thermodynamics of Mixed-Solvent Systems: Formal Results, Critical Observations, and Modeling Pitfalls
by Ariel A. Chialvo
Thermo 2024, 4(3), 407-432; https://doi.org/10.3390/thermo4030022 - 22 Sep 2024
Viewed by 418
Abstract
This review provides a critical assessment of the current state of affairs regarding the solvation thermodynamics involving mixed-solvent systems. It focuses specifically on (i) its rigorous molecular-based foundations, (ii) the underlying connections between the microstructural behavior of the mixed-solvent [...] Read more.
This review provides a critical assessment of the current state of affairs regarding the solvation thermodynamics involving mixed-solvent systems. It focuses specifically on (i) its rigorous molecular-based foundations, (ii) the underlying connections between the microstructural behavior of the mixed-solvent environment and its thermodynamic responses, (iii) the microstructural characterization of the behavior of the mixed-solvent environment around the dilute solute via unique fundamental structure-making/-breaking functions and the universal preferential solvation function, (iv) the discussion of potential drawbacks associated with the molecular simulation-based determination of thermodynamic preferential interaction parameters, and (v) the forensic examination of frequent modeling pitfalls behind the interpretation of preferential solvation from experimental data of Gibbs free energy of solute transfer. Full article
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Planned Papers

The below list represents only planned manuscripts. Some of these manuscripts have not been received by the Editorial Office yet. Papers submitted to MDPI journals are subject to peer-review.

Tentative title: Thermochemical and Kinetic Analysis of the Self-Catalyzed Hydrogen Atom Transfer (SC-HAT) Reactions – A New Class of  Combustion Processes  

Authors: Rubik Asatryan, Jason Hudzik, Venus Amiri, and Mark Swihart

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