Structural and dynamical properties of liquids in confinements: A review of molecular dynamics simulation studies

R Horstmann, L Hecht, S Kloth, M Vogel - Langmuir, 2022 - ACS Publications
Molecular dynamics (MD) simulations are a powerful tool for detailed studies of altered
properties of liquids in confinement, in particular, of changed structures and dynamics. They …

Water as a tuneable solvent: a perspective

E Breynaert, M Houlleberghs… - Chemical Society …, 2020 - pubs.rsc.org
Water is the sustainable solvent of excellence, but its high polarity limits the solubility of non-
polar compounds. Confinement of water in hydrophobic pores alters its hydrogen bonding …

Pulsed field gradient NMR diffusion measurement in nanoporous materials

J Kärger, M Avramovska, D Freude, J Haase, S Hwang… - Adsorption, 2021 - Springer
Labeling in diffusion measurements by pulsed field gradient (PFG) NMR is based on the
observation of the phase of nuclear spins acquired in a constant magnetic field with …

Ice-water equilibrium in nanoscale confinement

V Schiller, M Vogel - Physical Review Letters, 2024 - APS
We show that 2D H 2 NMR spectra enable valuable insights into the nature of an ice-water
equilibrium in nanoscale confinement, which extends over a broad temperature range. In …

The nature of the low-temperature crossover of water in hard confinement

Y Beilinson, V Schiller, J Regentin… - The Journal of …, 2023 - ACS Publications
The dynamics of water confined in mesoporous MIP (2–3 nm pores in size) with silica gel
(secondary silica; further, the abbreviation SG will be used) and MAP (10–35 nm pores in …

Small molecules, non-covalent interactions, and confinement

G Buntkowsky, M Vogel - Molecules, 2020 - mdpi.com
This review gives an overview of current trends in the investigation of small guest molecules,
confined in neat and functionalized mesoporous silica materials by a combination of solid …

NMR relaxometry accessing the relaxation spectrum in molecular glass formers

M Becher, A Lichtinger, R Minikejew, M Vogel… - International Journal of …, 2022 - mdpi.com
It is a longstanding question whether universality or specificity characterize the molecular
dynamics underlying the glass transition of liquids. In particular, there is an ongoing debate …

Dynamics of water confined in mesopores with variable surface interaction

A Jani, M Busch, JB Mietner, J Ollivier… - The journal of …, 2021 - pubs.aip.org
We have investigated the dynamics of liquid water confined in mesostructured porous silica
(MCM-41) and periodic mesoporous organosilicas (PMOs) by incoherent quasielastic …

Dynamical susceptibilities of confined water from room temperature to the glass transition

E Steinrücken, M Weigler, V Schiller… - The Journal of Physical …, 2023 - ACS Publications
We confine water to narrow silica pores, where crystallization is suppressed, and determine
the dynamical susceptibilities of the liquid from room temperature down to the glass …

Static field gradient NMR studies of water diffusion in mesoporous silica

M Weigler, E Winter, B Kresse, M Brodrecht… - Physical Chemistry …, 2020 - pubs.rsc.org
NMR diffusometry is used to ascertain the pore-size dependent water diffusion in MCM-41
and SBA-15 silica over broad temperature ranges. Detailed analysis of 1H and 2H NMR …