High-Pressure and Temperature Effects on the Clustering Ability of Monohydroxy Alcohols

Grelska, Joanna; Temleitner, László; Park, Changyong; Jurkiewicz, Karolina; Pawlus, Sebastian

doi:10.1021/acs.jpclett.4c00085

Title: High-Pressure and Temperature Effects on the Clustering Ability of Monohydroxy Alcohols

Journal Article · 12 March 2024 · Journal of Physical Chemistry Letters

DOI: https://doi.org/10.1021/acs.jpclett.4c00085 · OSTI ID:2470094

^[1]; Temleitner, László ^[2];

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University of Silesia in Katowice, Chorzów (Poland)
Wigner Research Center for Physics, Budapest (Hungary)
Argonne National Laboratory (ANL), Argonne, IL (United States)

This study examined the clustering behavior of monohydroxy alcohols, where hydrogen-bonded clusters of up to a hundred molecules on the nanoscale can form. By performing X-ray diffraction experiments at different temperatures and under high pressure, we investigated how these conditions affect the ability of alcohols to form clusters. The pioneering high-pressure experiment performed on liquid alcohols contributes to the emerging knowledge in this field. Implementation of molecular dynamics simulations yielded excellent agreement with the experimental results, enabling the analysis of theoretical models. Here we show that at the same global density achieved either by alteration of pressure or temperature, the local aggregation of molecules at the nanoscale may significantly differ. Surprisingly, high pressure not only promotes the formation of hydrogen-bonded clusters but also induces the serious reorganization of molecules. This research represents a milestone in understanding association under extreme thermodynamic conditions in other hydrogen bonding systems such as water.

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Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States). Advanced Photon Source (APS)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 2470094

Journal Information:: Journal of Physical Chemistry Letters, Journal Name: Journal of Physical Chemistry Letters Journal Issue: 11 Vol. 15; ISSN 1948-7185

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Alcohols
Cluster chemistry
Diffraction
Molecular structure
Molecules

Title: High-Pressure and Temperature Effects on the Clustering Ability of Monohydroxy Alcohols

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