We employ a method based on Monte Carlo grand-canonical simulations to precisely calculate partition functions of non-interacting chains and rings formed by dipolar hard spheres (DHS) at low temperature. The extended low temperature region offered by such cluster calculations, compared to what had been previously achieved with standard simulations, opens up the possibility of exploring a part of the DHS phase diagram which was inaccessible before. The reported results offer the unique opportunity of verifying well-established theoretical models based on the ideal gas of cluster approximation in order to clarify their range of validity. They also provide the basis for future studies in which cluster-cluster interactions will be included.
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http://dx.doi.org/10.1039/c7sm01692a | DOI Listing |
J Phys Chem A
January 2025
Centro de Bioinformática, Simulación y Modelado (CBSM), Departamento de Bioinformática, Facultad de Ingeniería, Universidad de Talca, Talca 3465548, Chile.
In this research, we investigated the essential role of biogenic volatile organic compound emissions in regulating tropospheric ozone levels, atmospheric chemistry, and climate dynamics. We explored linalool ozonolysis and secondary organic aerosol formation mechanisms, providing key insights into atmospheric processes. Computational techniques, such as density functional theory calculations and molecular dynamics simulations, were employed for the analysis.
View Article and Find Full Text PDFBioorg Chem
February 2025
N.N. Vorozhtsov Novosibirsk Institute of Organic Chemistry, Siberian Branch of the Russian Academy of Sciences, Lavrentyev Avenue 9, Novosibirsk 630090, Russia. Electronic address:
Eudesmane-type sesquiterpene lactone isoalantolactone 1 is of great interest due to its availability, biological activity and synthetic application. Respective series of original spirocyclic (11S,5') (1,2,3-triazoline-eudesma-4,15-enolides) and (11S)-aziridine-eudesma-4,15-enolides were efficiently synthesized via a chemoselective 1,3-dipolar cycloaddition reaction of organic azides to the exocyclic double bond of the lactone ring of isoalantolactone or 13E-(aryl)isoalantolactones by heating in DMF or toluene. The thermal reactions of isoalantolactone with benzyl azide, 2-azidoethanol, or n-butyl azide in 2-methoxyethanol afforded 13-(alkyamino)isoalantolactones formed as a mixture of (Z) and (E)-isomers.
View Article and Find Full Text PDFMolecules
December 2024
Coimbra Chemistry Center, Institute of Molecular Sciences (CQC-IMS), University of Coimbra, 3004-535 Coimbra, Portugal.
The membrane dipole potential that arises from the interfacial water and constitutive dipolar groups of lipid molecules modulates the interaction of amphiphiles and proteins with membranes. Consequently, its determination for lipid mixtures resembling the existing diversity in biological membranes is very relevant. In this work, the dipole potentials of monolayers, formed at the air-water interface, from pure or mixed lipids (1-palmitoyl-2-oleoyl--glycero-3-phosphocholine (POPC), 1-palmitoyl-2-oleoyl--glycero-3-phosphoethanolamine (POPE), 1-palmitoyl-2-oleoyl--glycero-3-phosphatidyserine (POPS), sphingomyelin (SpM) and cholesterol) were measured and correlated with the mean area per lipid.
View Article and Find Full Text PDFAnal Chem
January 2025
School of Biological Sciences, Nanyang Technological University, 60 Nanyang Drive, 637551 Singapore.
Although trifluoroacetic acid (TFA) is not typically considered a Hofmeister reagent, it has been demonstrated to modulate biocoacervation. We show that TFA can be employed to probe specific interactions in coacervating bioinspired peptide phenylalanine (Phe) F-labeled at a single site, altering its liquid-liquid phase separation (LLPS) behavior. Solid-state nuclear magnetic resonance (NMR) spectroscopy revealed two dynamically distinct binding modes of TFA with Phe, resulting in a structured, dipolar-ordered complex and a more dynamic complex, highlighting the proximity between TFA and Phe.
View Article and Find Full Text PDFPhys Rev E
November 2024
GRASP, Institute of Physics B5a, University of Liège, B4000 Liège, Belgium.
The out-of-equilibrium aggregation of dipolar particles, such as magnetized beads, leads to the formation of large structures composed of chains, loops, and eventually ribbons. In the present study, we focus on the evolution of these different substructures in a two-dimensional system confined within progressively shrinking environments. Using numerical simulations, we identify structural events as a function of the packing fraction.
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