Related papers: Layer-by-layer formation of oligoelectrolyte multi…
Atomic layer deposition (ALD) is a promising technique to functionalize particle surfaces for energy applications including energy storage, catalysis, and decarbonization. In this work, we present a set of models of ALD particle coating to…
Residual stress and plastic strain in additive manufactured materials can exhibit significant microscopic variation at the powder scale, profoundly influencing the overall properties of printed components. This variation depends on…
Random sequential adsorption algorithm is a popular tool for modelling structure of monolayers built in irreversible adsorption experiments. However, this algorithm becomes very inefficient when the density of molecules in a layer rises.…
This review article revisits and outlines the perfectly matched layer (PML) method and its various formulations developed over the past 25 years for the numerical modeling and simulation of wave propagation in unbounded media. Based on the…
Advanced hydrogen lithography techniques and low-temperature epitaxial overgrowth enable patterning of highly phosphorus-doped silicon (Si:P) monolayers (ML) with atomic precision. This approach to device fabrication has made Si:P monolayer…
Dimerization and subsequent aggregation of polymers and biopolymers often occur under nonequilibrium conditions. When the initial state of the polymer is not collapsed or the final folded native state, the dynamics of dimerization can…
Photopolymerization processes are exploited in light exposure-based 3D printing technologies, where either a focused laser beam or a patterned light sheet allows layers of a UV curable, liquid pre-polymer to be solidified. Here we focus on…
We present a new method for simulating crystal growth by energetic beam deposition. The method combines a Kinetic Monte-Carlo simulation for the thermal surface diffusion with a small scale molecular dynamics simulation of every single…
We propose a detailed description of the structure of the layer formed by polyelectrolyte chains adsorbed onto an oppositely charged surface in the semi-dilute regime. We combine the mean-field Poisson-Boltzmann-Edwards theory and the…
Recently the reversible heat production during the electric double layer (EDL) buildup in a sodium chloride solution was measured experimentally [Janssen et al., Phys. Rev. Lett. 119, 166002 (2017)] and matched with theoretical predictions…
Electrochemical devices often consist of multicomponent electrolyte solutions. Two processes influence the overall dynamics of these devices: the formation of electrical double layers and chemical conversion due to redox reactions. However,…
Constructing phase diagrams for multicomponent alloys requires extensive experimental measurements and is a time-consuming task. Here we investigate whether large language models (LLMs) can guide experimental planning for phase diagram…
The self-assembly behaviour of a diblock copolymer-diblock copolymer mixture under an oscillating shear field is investigated via cell dynamics simulation. The results indicate that the macrophase separation of the composite system is…
We investigate theoretically the phase diagram of an insoluble charged surfactant monolayer in contact with a semi-dilute polyelectrolyte solution (of opposite charge). The polyelectrolytes are assumed to have long-range and attractive…
In this research, atomistic molecular dynamics simulations are combined with mesoscopic phase-field computational methods in order to investigate phase-transformation in polycrystalline Aluminum microstructure. In fact, microstructural…
Experimental results from mechanical viscoelastic as well as dielectric relaxation times were compared to theoretical expectations utilizing polymer scaling theory. Viscoelastic relaxation of a hydrogel at 33% relative humidity fabricated…
The influence of the chain degree of ionization on the adsorption of weak polyelectrolytes on neutral and on oppositely and likely charged surfaces is investigated for the first time, by means of Monte Carlo simulations with the mesoscopic…
Polymer flooding is a mature enhanced oil recovery technique that has been successfully applied in many field projects. By injecting polymer into a reservoir, the viscosity of water is increased, and the efficiency of water flooding is…
Layered "mosaic" metal-halide perovskite materials display a wide-variety of microstructures that span the order-disorder spectrum and can be tuned via the composition of their constituent B-site octahedral species. Such materials are…
The adsorption of mixtures of charged polymers onto solid surfaces presents a big interest in different technological and industrial fields, and in particular, in cosmetics. This requires to deepen on the most fundamental physico-chemical…