Consistent and reproducible computation of the glass transition temperature from molecular dynamics simulations
In many fields, from semiconductors for opto-electronic applications to ionic liquids (ILs) for
separations, the glass transition temperature (T g) of a material is a useful gauge for its …
separations, the glass transition temperature (T g) of a material is a useful gauge for its …
Learning glass transition temperatures via dimensionality reduction with data from computer simulations: Polymers as the pilot case
A Glova, M Karttunen - The Journal of Chemical Physics, 2024 - pubs.aip.org
Machine learning methods provide an advanced means for understanding inherent patterns
within large and complex datasets. Here, we employ the principal component analysis …
within large and complex datasets. Here, we employ the principal component analysis …
Glass Transition and Structure of Organic Polymers from All-Atom Molecular Simulations
M Klajmon, V Aulich, J Ludík… - Industrial & Engineering …, 2023 - ACS Publications
Molecular dynamics simulations of polymer samples with all-atom resolution provide
important insight into the relationship between the atom-level structure and macroscopic …
important insight into the relationship between the atom-level structure and macroscopic …
Structure-Dependence and Mechanistic Insights into the Piezoelectric Effect in Ionic Liquids
We reported recently that two imidazolium room-temperature ionic liquids (RTILs) exhibit the
direct piezoelectric effect (J. Phys. Chem. Lett., 2023, 14, 2731–2735). We have …
direct piezoelectric effect (J. Phys. Chem. Lett., 2023, 14, 2731–2735). We have …
Molecular insights into kinetic stabilization of amorphous solid dispersion of pharmaceuticals
V Aulich, J Ludík, M Fulem, C Červinka - Physical Chemistry Chemical …, 2025 - pubs.rsc.org
Poor aqueous solubility of crystalline active pharmaceutical ingredients (APIs) restricts their
bioavailability. Amorphous solid dispersions with biocompatible polymer excipients offer a …
bioavailability. Amorphous solid dispersions with biocompatible polymer excipients offer a …
Effect of the external electric fields on the polarization and vibrational spectrum of 1-ethyl-3-methylimidazolium bis (trifluormethylsulfonyl) imide on graphene surface
Y Guan, C Li, X Han, H Jing, F Yang, X Zhang… - Journal of Molecular …, 2024 - Elsevier
Ionic liquids, emerging as innovative solvents for energy harvesting, necessitate a
comprehensive understanding of their structural characteristics at the graphene-ionic liquid …
comprehensive understanding of their structural characteristics at the graphene-ionic liquid …
[引用][C] Amanda Arrufat Román Mechanical Engineering, University of Puerto Rico, Mayagüez (Summer 2024)
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