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 …

Current research trends in dielectric relaxation studies of amorphous pharmaceuticals: Physical stability, tautomerism, and the role of hydrogen bonding

J Knapik-Kowalczuk, M Rams-Baron… - TrAC Trends in Analytical …, 2021 - Elsevier
Alarming statistics showing the continuous increase in the number of drugs and drug
candidates with insufficient water-solubility focus scientist's efforts on finding optimal strategy …

Impact of hydrogen bonding on dynamics of hydroxyl-terminated polydimethylsiloxane

K Xing, S Chatterjee, T Saito, C Gainaru… - …, 2016 - ACS Publications
Dielectric spectroscopy, rheology, and differential scanning calorimetry were employed to
study the effect of chain-end hydrogen bonding on the dynamics of hydroxyl-terminated …

Slow rheological mode in glycerol and glycerol–water mixtures

MH Jensen, C Gainaru, C Alba-Simionesco… - Physical Chemistry …, 2018 - pubs.rsc.org
Glycerol–water mixtures were studied at molar concentrations ranging from xgly= 1 (neat
glycerol) to xgly= 0.3 using shear mechanical spectroscopy. We observed a low frequency …

Looking into the dynamics of molecular crystals of ibuprofen and terephthalic acid using 17O and 2H nuclear magnetic resonance analyses

C Chen, I Goldberga, P Gaveau… - Magnetic …, 2021 - Wiley Online Library
Oxygen‐17 and deuterium are two quadrupolar nuclei that are of interest for studying the
structure and dynamics of materials by solid‐state nuclear magnetic resonance (NMR) …

Reducing crystal structure overprediction of ibuprofen with large scale molecular dynamics simulations

NF Francia, LS Price, M Salvalaglio - CrystEngComm, 2021 - pubs.rsc.org
The control of the crystal form is a central issue in the pharmaceutical industry. The
identification of putative polymorphs through Crystal Structure Prediction (CSP) methods is …

Effects of cooling rate on structural relaxation in amorphous drugs: elastically collective nonlinear langevin equation theory and machine learning study

AD Phan, K Wakabayashi, M Paluch, VD Lam - RSC advances, 2019 - pubs.rsc.org
Theoretical approaches are formulated to investigate the molecular mobility under various
cooling rates of amorphous drugs. We describe the structural relaxation of a tagged …

Molecular dynamics and physical stability of ibuprofen in binary mixtures with an acetylated derivative of maltose

K Grzybowska, A Grzybowski… - Molecular …, 2020 - ACS Publications
In this paper, we explore the strategy increasingly used to improve the bioavailability of
poorly water-soluble crystalline drugs by formulating their amorphous solid dispersions. We …

Mixed Debye-type liquids studied by dielectric, shear mechanical, nuclear magnetic resonance, and near-infrared spectroscopy

S Bauer, K Moch, P Münzner, S Schildmann… - Journal of Non …, 2015 - Elsevier
Monohydroxy alcohols have been in the focus of scientific research for a long time and their
Debye (-like) process was studied predominantly using dielectric spectroscopy. However, a …

Mapping isobaric aging onto the equilibrium phase diagram

K Niss - Physical Review Letters, 2017 - APS
The linear volume relaxation and the nonlinear volume aging of a glass-forming liquid are
measured, directly compared, and used to extract the out-of-equilibrium relaxation time. This …