Related papers: Quantifying Atom-scale Dopant Movement and Electri…
Trapping lithium with a big number in a simplified experimental setup has difficulties and challenges today. In this paper, we experimentally demonstrate the enhancement of \textsuperscript{6}Li trapping efficiency in a three-dimensional…
The growth of two-dimensional (2D) transition metal dichalcogenides using chemical vapor deposition has been an area of intense study, primarily due to the scalability requirements for potential device applications. One of the major…
Large-scale molecular dynamics simulations are used to simulate a layer of nanoparticles diffusing on the surface of a liquid. Both a low viscosity liquid, represented by Lennard-Jones monomers, and a high viscosity liquid, represented by…
Segregation at surfaces of metal-covalent binary liquids is often non-classical and in extreme cases such as AuSi, the surface crystallizes above the melting point. In this study, we employ atomic-scale computational frameworks to study the…
Doped semiconductors are a central and crucial component of all integrated circuits. By using a combination of white light and a focused laser beam, and exploiting hBN defect states, heterostructures of hBN/Graphene/hBN are photodoped…
Particle dampers represent a simple yet effective means to reduce unwanted oscillations when attached to structural components. Powder bed fusion additive manufacturing of metals allows to integrate particle inclusions of arbitrary shape,…
Ionic behaviors, including ion distributions and hydration characteristics at solid-liquid interfaces, are important research interests in many important applications, such as electric double-layer capacitors and water lubrication. Here, we…
A cell dynamics method for domain separation of diblock copolymers (DBCPs) interacting with nanoparticles (NPs) whose diffusion coefficients depend on chain configuration is proposed for self-assembly of DBCP/NP composites. Increasing NP…
The quantum phase transition between the three dimensional Dirac semimetal and the diffusive metal can be induced by increasing disorder. Taking the system of disordered $\mathbb{Z}_2$ topological insulator as an important example, we…
B-doped $\delta$-layers were fabricated in Si(100) using BCl$_{3}$ as a dopant precursor in ultrahigh vacuum. BCl$_{3}$ adsorbed readily at room temperature, as revealed by scanning tunneling microscopy (STM) imaging. Annealing at elevated…
Semiconductor devices continue to press into the nanoscale regime, and new applications have emerged for which the quantum properties of dopant atoms act as the functional part of the device, underscoring the necessity to probe the quantum…
A two-electron one-dimensional model of a heteroatomic molecule composed of two open-shell atoms is considered. Including only two electrons isolates and examines the effect that the highest occupied molecular orbital has on the Kohn-Sham…
For the first time, the combination of experimental preparation and results of fully atomistic simulations of an oligoelectrolyte multilayer (OEM) made of poly(diallyl dimethyl ammonium chloride)/poly(styrene sulfonate sodium salt)…
Optimising the photoelectrochemical performance of hematite photoanodes for solar water splitting requires better understanding of the relationships between dopant distribution, structural defects and photoelectrochemical properties. Here,…
The diffusion of small molecular penetrants through polymeric materials represents an important fundamental problem, relevant to the design of materials for applications such as coatings and membranes. Polymer networks hold promise in these…
The dynamics of amorphous silicon at low temperatures can be characterized by a sequence of discrete activated events, through which the topological network is locally reorganized. Using the activation-relaxation technique, we create more…
We construct and analyze a continuum dynamical percolation process which evolves in a random environment given by a $\gamma$-Liouville measure. The homogeneous counterpart of this process describes the scaling limit of discrete dynamical…
We study active agents embedded in bulk or in confinement explicitly considering hydrodynamics and simulating the swimmers via an implementation inspired by the squirmer model. We develop a Dissipative Particle Dynamics scheme for the…
We investigate the behavior of colloidal suspensions with different volume fractions confined between parallel walls under a range of steady shears. We model the particles using molecular dynamics (MD) with full hydrodynamic interactions…
We unravel the existence and nonequilibrium response of one-dimensional harmonically trapped droplet configurations in the presence of a central potential barrier or well. For fixed negative chemical potentials, it is shown that droplets…