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Assessing the validity of NMR relaxation rates obtained from coarse-grained simulations of PEG–water mixtures
NMR relaxometry is a powerful and well-established experimental approach for characterizing dynamic processes in soft matter systems. …
Simon Gravelle
,
David Beyer
,
Mariano Brito
,
Alexander Schlaich
,
Christian Holm
Posted Jan 1, 2023
Link
NMR Investigation of Water in Salt Crusts: Insights from Experiments and Molecular Simulations
The evaporation of water from bare soil is often accompanied by the formation of a layer of crystallized salt, a process that must be …
Simon Gravelle
,
Sabina Haber-Pohlmeier
,
Carlos Mattea
,
Siegfried Stapf
,
Christian Holm
,
Alexander Schlaich
Posted Jan 1, 2023
Link
Stability of binary precipitates in Cu-Ni-Si-Cr alloys investigated through active learning
Binary complexes that can be found in copper alloys are investigated in this work through a combination of computer simulations and …
Ángel Díaz Carral
,
Xiang Xu
,
Simon Gravelle
,
Azade YazdanYar
,
Siegfried Schmauder
,
Maria Fyta
Posted Jan 1, 2023
Link
Use of nanoporous carbon membranes for separating aqueous/organic mixtures
The invention relates to the extraction of organic compounds from mixtures of said compounds with water, using a nanoporous carbon …
Lyderic Bocquet
,
Alessandro Siria
,
Benoit Laborie
,
Hiroaki Yoshida
,
Simon Gravelle
Posted Jan 1, 2023
Link
Transport of thin water films: From thermally activated random walks to hydrodynamics
Under ambient atmospheric conditions, a thin film of water wets many solid surfaces, including insulators, ice, and salt. The film …
Simon Gravelle
,
Christian Holm
,
Alexander Schlaich
Posted Jan 1, 2022
Link
Viscous peeling of a nanosheet
Combining molecular dynamics (MD) and continuum simulations, we study the dynamics of propagation of a peeling front in a system …
Adyant Agrawal
,
Simon Gravelle
,
Catherine Kamal
,
Lorenzo Botto
Posted Jan 1, 2022
Link
Adsorption of single and multiple graphene-oxide nanoparticles at a water–vapor interface
The adsorption of graphene-oxide (GO) nanoparticles at the interface between water and vapor was analyzed using all-atom molecular …
Simon Gravelle
,
Lorenzo Botto
Posted Jan 1, 2021
Link
Alignment of a flexible platelike particle in shear flow: Effect of surface slip and edges
Rigid platelike particles displaying interfacial slip can attain a constant orientation in a shear flow when the slip length is …
Catherine Kamal
,
Simon Gravelle
,
Lorenzo Botto
Posted Jan 1, 2021
Link
Effect of hydrodynamic slip on the rotational dynamics of a thin Brownian platelet in shear flow
The classical theory by Jeffery predicts that, in the absence of Brownian fluctuations, a thin rigid platelet rotates continuously in a …
Catherine Kamal
,
Simon Gravelle
,
Lorenzo Botto
Posted Jan 1, 2021
Link
Violations of Jeffery's theory in the dynamics of nanographene in shear flow
Using molecular dynamics simulations we investigate the shear-induced rotational dynamics of a Brownian nanographene …
Simon Gravelle
,
Catherine Kamal
,
Lorenzo Botto
Posted Jan 1, 2021
Link
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