Structure and dynamics of monohydroxy alcohols—Milestones towards their microscopic understanding, 100 years after Debye

R Böhmer, C Gainaru, R Richert - Physics Reports, 2014 - Elsevier
In 1913 Debye devised a relaxation model for application to the dielectric properties of water
and alcohols. These hydrogen-bonded liquids continue to be studied extensively because …

Refinement of the OPLSAA force-field for liquid alcohols

R Zangi - ACS omega, 2018 - ACS Publications
We employ the popular all-atom optimized potential for liquid simulations, OPLSAA, force-
field to model 17 different alcohols in the liquid state. Using the standard simulation protocol …

DAJUST: a suite of computer programs for pattern matching, space-group determination and intensity extraction from powder diffraction data

O Vallcorba, J Rius, C Frontera, I Peral… - Journal of Applied …, 2012 - journals.iucr.org
DAJUST is the generic name of a software package for powder diffraction formed by the core
programs AJUST and SGAID (both written in Fortran) controlled by an easy-to-use Java user …

Hydrogen bond network structures of protonated short-chain alcohol clusters

A Fujii, N Sugawara, PJ Hsu, T Shimamori… - Physical Chemistry …, 2018 - pubs.rsc.org
Because of the hydrogen bond coordination properties of alcohols, their possible hydrogen
bond network structures are categorized into only a few types. Therefore, gas phase clusters …

Structural Preferences, Argon Nanocoating, and Dimerization of n-Alkanols As Revealed by OH Stretching Spectroscopy in Supersonic Jets

TN Wassermann, P Zielke, JJ Lee… - The Journal of …, 2007 - ACS Publications
n-Alkanols can occur in a multitude of energetically competitive conformational states. Using
the OH stretching vibration as an infrared and Raman spectroscopic sensor in supersonic jet …

Isothermal transformation of supercooled liquid -butanol near the glass transition: Polyamorphic transitions in molecular liquids investigated using Raman scattering

A Wypych, Y Guinet, A Hédoux - Physical Review B—Condensed Matter and …, 2007 - APS
Raman investigations were carried out during an isothermal transformation of deeply
supercooled liquid n-butanol, recently interpreted as a polyamorphic transition. Raman …

Nanostructures in n-Octanol Equilibrated with Additives and/or Water

G Cevc, I Berts, SF Fischer, JO Rädler, B Nickel - Langmuir, 2018 - ACS Publications
Fluid fatty alcohols are believed to be nanostructured but broadly amorphous (ie,
noncrystalline) fluids and solvents, including the most popular fatty tissue mimetic, hydrated …

Amorphous 1-propanol interstellar ice beyond its melting point

R Ramachandran, A Hazarika, S Gupta… - Monthly Notices of …, 2024 - academic.oup.com
The recent discovery of 1-propanol (CH3CH2CH2OH) in the interstellar medium (ISM) is of
tremendous interest since fatty alcohols have been proposed as constituents of proto-cell …

Self-assembly of alcohols adsorbed on graphene

R Zangi - The Journal of Physical Chemistry C, 2019 - ACS Publications
Self-assembly in two dimensions (2D) can generate structures with no counterparts in three
dimensions (3D); therefore, apart from its technological applications, this phenomenon is …

Geometry of OH⋯ O interactions in the liquid state of linear alcohols from ab initio molecular dynamics simulations

A Jindal, S Vasudevan - Physical Chemistry Chemical Physics, 2020 - pubs.rsc.org
Monohydroxy alcohols are strongly associating liquids with the hydrogen bonding
associated with the presence of the hydroxyl group having a significant influence on …