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In electrochemical systems, the structure of electrical double layers (EDLs) near electrode surfaces is crucial for energy conversion and storage functions. While the electrodes in real-world systems are usually heterogeneous, to date the…
In the pursuit of developing routes to enhance magnetic Kitaev interactions in {\alpha}-RuCl3, as well as probing doping effects, we investigate the electronic properties of {\alpha}-RuCl3 in proximity to graphene. We study…
Surfaces are able to control physical-chemical processes in multi-component solution systems and, as such, find application in a wide range of technological devices. Understanding the structure, dynamics and thermodynamics of non-ideal…
The study of the interaction potential between static charges within Monte-Carlo simulation of graphene is carried out. The numerical simulations are performed in the effective lattice field theory with noncompact $3 + 1$-dimensional…
The wetting dynamics of liquid particles, from coated droplets to soft capsules, holds significant technological interest. Motivated by the need to simulate liquid metal droplet with an oxidize surface layer, in this work we introduce a…
Propylene carbonate (PC) wets graphite with a contact angle of 31 deg at ambient conditions. Molecular dynamics simulations agree with this contact angle after 40% reduction of the strength of graphite-C atom Lennard-Jones interactions with…
The adsorption of fluorine, chlorine, bromine, and iodine diatomic molecules on graphene has been investigated using density functional theory with taking into account nonlocal correlation effects by means of vdW-DF approach. It is shown…
Attaining accurate average structural properties in a molecular simulation should be considered a prerequisite if one aims to elicit meaningful insights into a system's behavior. For charged surfaces in contact with an electrolyte solution,…
Although iron-based single atom catalysts are regarded as a promising alternative to precious metal catalysts, their precise electronic structures during catalysis still pose challenges for computational descriptions. A particularly urgent…
We perform first-principles path integral Monte Carlo (PIMC) and density functional theory molecular dynamics (DFT-MD) calculations to explore warm dense matter states of LiF. Our simulations cover a wide density-temperature range of…
In Molecular Dynamics (MD) simulations, interactions between water molecules and graphitic surfaces are often modeled as a simple Lennard-Jones potential between oxygen and carbon atoms. A possible method for tuning this parameter consists…
Intercalation reactions modify the charge density in van der Waals (vdW) materials through coupled electronic-ionic charge accumulation, and are susceptible to modulation by interlayer hybridization in vdW heterostructures. Here, we…
A diffuse interface (phase field) model for an electrochemical system is developed. We describe the minimal set of components needed to model an electrochemical interface and present a variational derivation of the governing equations. With…
We employ electrostatic force microscopy to study the electrostatic environment of graphene sheets prepared with the micro-mechanical exfoliation technique. We detect the electric dipole of residues left from the adhesive tape during…
The thermo-kinetic inhibition mechanism of six imidazolium-based ionic liquids (ILs) on methane clathrate hydrate formation and growth is studied in this work using classical molecular dynamics (MD) simulation. The ionic liquids…
Surface-bound electric charge on polymer materials can strongly influence droplet behaviour and solid-liquid charge transfer, but the mechanisms and the means to control these effects remain unclear. In this work, we systematically…
We have studied two interchange layer systems, (i) free standing partly hydrogenated graphene (graphone), and (ii) graphone on the Nickel (111) surface, to assess various density functional theory based computational schemes incorporating…
This work investigates the impingement of a liquid microdroplet onto a glass substrate at different temperatures. A finite-element model is applied to simulate the transient fluid dynamics and heat transfer during the process. Results for…
The production of multiple types of graphene, such as free standing, epitaxial graphene on silicon carbide and metals, graphene in solution, chemically grown graphene-like molecules, various graphene nanoribbons, and graphene oxide with…
We introduce effective field theories for the electronic properties of graphene in terms of relativistic fermions propagating in 2+1 dimensions, and outline how strong inter-electron interactions may be modelled by numerical simulation of a…