TY - JOUR

T1 - Agglomeration in dimethyl sulfoxide and water binary System: A comprehensive study through thermodynamics, vibrational spectroscopy, quantum mechanical calculations and morphology

AU - Fan, Haiyan

AU - Rapikov, Alisher

AU - Benassi, Enrico

N1 - Haiyan Fan thanks Nazarbayev University Faculty-Development Competitive Research Grants Programme with grants ID 11022021FD2928. Computational resources were kindly provided by Shabyt HPC at Nazarbayev University. The authors thank the facilities and technicians in Core facilities at Nazarbayev University.

PY - 2024/8/15

Y1 - 2024/8/15

N2 - Some nano- or micro-sized agglomerates with different morphologies in the dimethyl sulfoxide (DMSO) and water binary system at different molar fractions were characterized using Scanning Electron Microscope (SEM) and Dynamic Light Scattering (DLS) for the first time. Four fundamental clusters with the composition of [(DMSO)2], [(DMSO)3], [(DMSO)2 ∙ H2O] and [(DMSO)3 ∙ H2O] were identified through the combination of quantum mechanical calculations and vibrational spectroscopy. These clusters act as seeds for the growth of agglomerates both in pure DMSO and in DMSO-water binary mixtures. According to SEM images, the morphology of the agglomerates varies with the molar fraction, wherein two main kinds were observed, viz. one growing from the center and spreading out to the surrounding, and the other growing into a chain-like structure. Inter-cluster and/or inter-agglomerate interactions are responsible for the molar fraction dependence of density, viscosity and other related thermodynamic properties. The present work is the first to study the morphology of agglomerates in the DMSO-water binary system and the first to propose the essential roles played by four dominant clusters in the agglomerating process.

AB - Some nano- or micro-sized agglomerates with different morphologies in the dimethyl sulfoxide (DMSO) and water binary system at different molar fractions were characterized using Scanning Electron Microscope (SEM) and Dynamic Light Scattering (DLS) for the first time. Four fundamental clusters with the composition of [(DMSO)2], [(DMSO)3], [(DMSO)2 ∙ H2O] and [(DMSO)3 ∙ H2O] were identified through the combination of quantum mechanical calculations and vibrational spectroscopy. These clusters act as seeds for the growth of agglomerates both in pure DMSO and in DMSO-water binary mixtures. According to SEM images, the morphology of the agglomerates varies with the molar fraction, wherein two main kinds were observed, viz. one growing from the center and spreading out to the surrounding, and the other growing into a chain-like structure. Inter-cluster and/or inter-agglomerate interactions are responsible for the molar fraction dependence of density, viscosity and other related thermodynamic properties. The present work is the first to study the morphology of agglomerates in the DMSO-water binary system and the first to propose the essential roles played by four dominant clusters in the agglomerating process.

KW - Agglomeration

KW - Binary systems

KW - Density

KW - SEM

KW - Viscosity

KW - water-DMSO

UR - https://www.mendeley.com/catalogue/c82a2804-d900-3fbd-aa17-290e49546f96/

UR - https://www.sciencedirect.com/science/article/pii/S0167732224013904?via%3Dihub

U2 - 10.1016/j.molliq.2024.125333

DO - 10.1016/j.molliq.2024.125333

M3 - Article

VL - 408

JO - Journal of Molecular Liquids

JF - Journal of Molecular Liquids

SN - 0167-7322

M1 - 125333

ER -