Relation between Double Layer Structure, Capacitance, and Surface Tension in Electrowetting of Graphene and Aqueous Electrolytes

Z Wei, JD Elliott, AA Papaderakis… - Journal of the …, 2023 - ACS Publications
Deciphering the mechanisms of charge storage on carbon-based materials is pivotal for the
development of next-generation electrochemical energy storage systems. Graphene, the …

Competitive adsorption of asphaltene and n-heptane on quartz surfaces and its effect on crude oil transport through nanopores

XY Hong, H Yu, HY Xu, XQ Wang, X Jin, HA Wu… - Journal of Molecular …, 2022 - Elsevier
Asphaltene deposition is a ubiquitous problem in crude oil exploitation, which can cause the
blockage of pore throat, leading to a significant reduction of oil recovery. Understanding the …

Surface morphology effects on clathrate hydrate wettability

A Phan, HM Stoner, M Stamatakis, CA Koh… - Journal of colloid and …, 2022 - Elsevier
Hypothesis Clathrate hydrates preferentially form at interfaces; hence, wetting properties
play an important role in their formation, growth, and agglomeration. Experimental evidence …

[HTML][HTML] Wettability of graphite under 2D confinement

Z Wei, M Chiricotto, JD Elliott, F Martelli, P Carbone - Carbon, 2022 - Elsevier
The thermodynamics of solid/liquid interfaces under nanoconfinement has tremendous
implications for liquid transport properties. Here using molecular dynamics, we investigate …

Role of long-range electrostatic interactions and local topology of the hydrogen bond network in the wettability of fully and partially wetted single and multilayer …

M Chiricotto, F Martelli, G Giunta… - The Journal of Physical …, 2021 - ACS Publications
We report the wetting behavior of graphitic surface–water interfaces through the calculation
of the local stress tensor based on the Irving–Kirkwood–Noll theory using detailed atomistic …

Tailoring interfacial properties in polymer–silica nanocomposites via surface modification: An atomistic simulation study

W Li, P Bacova, AF Behbahani, C Burkhart… - ACS Applied Polymer …, 2021 - ACS Publications
Surface modification is an effective way to improve the dispersion of nanofillers in a polymer
matrix and tune the interfacial interactions that determine macroscopic properties in polymer …

Understanding the balance between additives' miscibility and plasticisation effect in polymer composites: a computational study

G Giunta, L Smith, K Bartha, HA Karimi-Varzaneh… - Soft Matter, 2023 - pubs.rsc.org
Plasticisers are small organic molecules routinely added to polymer composites that modify
the processability of the compounds by adsorbing on the filler's surface or dispersing into the …

[HTML][HTML] Molecular dynamics simulations for interfacial structure and affinity between carboxylic acid-modified Al2O3 and polymer melts

T Saito, M Kubo, T Tsukada, E Shoji… - The Journal of …, 2023 - pubs.aip.org
Controlling the dispersion state of nanoparticles in a polymer matrix is necessary to produce
polymer nanocomposites. The surface modification of nanoparticles is used to enable their …

Tuning Adhesion and Energy Dissipation in Polymer Films between Solid Surfaces via Grafting and Cross-Linking

G Raos, B Zappone - Macromolecules, 2024 - ACS Publications
Polymer adhesion is underpinned by a network of chain molecules forming both adhesive
bonds with the surfaces and cohesive bonds among themselves. Understanding how this …

OSMO: Ontology for simulation, modelling, and optimization

MT Horsch, D Toti, S Chiacchiera, MA Seaton… - 2021 - clok.uclan.ac.uk
This work describes the ontology OSMO, ie, an ontologization and extension of MODA, a
workflow metadata standard that constitutes a mandatory requirement within a number of …