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Over the past few decades the experimental literature has consistently reported observations of attraction between like-charged colloidal particles and macromolecules in solution. Examples include nucleic acids and colloidal particles in…
Field emission coupled with molecular dynamics simulation (FEcMD) software package is a computational tool for studying the electron emission characteristics and the atomic structure evolution of micro- and nano-protrusions made of pure…
Classical thermodynamics and statistical mechanics describe systems in which nothing interacts with nothing. Even the highly refined theory of simple fluids does not deal very well with electrical interactions, boundary conditions, or…
Understanding the structure and thermodynamics of solvated ions is essential for advancing applications in electrochemistry, water treatment, and energy storage. While ab initio molecular dynamics methods are highly accurate, they are…
Seemingly unrelated experiments such as electrolyte transport through nanotubes, nano-scale electrochemistry, NMR relaxometry and Surface Force Balance measurements, all probe electrical fluctuations: of the electric current, the charge and…
Surfaces are at the frontier of every known solid. They provide versatile supports for functional nanostructures and mediate essential physicochemical processes. Being intimately related with 2D materials, interfaces and atomically thin…
The fluidic behavior of water at the micro/nano scale is studied by using of single DNA molecules as a model system. Stable curved DNA patterns with spans about one micron were generated by using of water flows, and observed by Atomic Force…
Water scarcity is a reality in our world, and scenarios predicted by leading scientists in this area indicate that it will worsen in the next decades. However, new technologies based in low-cost seawater desalination can prevent the worst…
We present a set of molecular dynamics (MD) simulations of strongly charged, flexible polyelectrolyte chains under poor solvent conditions in a salt free solution. Structural properties of the chains and of the solutions are reported. By…
The movement of small particles and molecules through membranes is widespread and has far-reaching implications. Consequently, the development of mathematical models is essential for understanding these processes on a micro level, leading…
Even micromachines with tailored functionalities enable targeted therapeutic applications in biological environments, their controlled motion in biological media and drug delivery functions usually require sophisticated designs and complex…
The structure of aqueous CsCl solutions was investigated by classical molecular dynamics simulations (MD) at three salt concentrations (1.5, 7.5, and 15 mol %). Thirty interatomic potential sets, based on the 12-6 Lennard-Jones model,…
Interfacial polar molecules feature a strongly anisotropic response to applied electric field, favoring dipole orientations parallel to the interface. In water, in particular, this effect combines with generic orientational preferences…
The last two decades, in particular, have witnessed a large volume of research revolving around structure-property correlation in Carbon based nanocomposites, synthesized by several methods.In the simplest of terms, the electronic…
The influence of a chemically or electrically heterogeneous distribution of interaction sites at a planar substrate on the number density of an adjacent fluid is studied by means of classical density functional theory (DFT). In the case of…
Understanding the interactions of a solute with its environment is of fundamental importance in chemistry and biology. In this work, we propose a deep neural network architecture for atom type embeddings in its molecular context and…
Materials design has traditionally evolved through trial-error approaches, mainly due to the non-local relationship between microstructures and properties such as strength and toughness. We propose 'alloy informatics' as a machine learning…
Nanoporosity in silicon results in an interface-dominated mechanics, fluidics and photonics that are often superior to the ones of the bulk material. However, their active control, e.g. as a response to electronic stimuli, is challenging…
Gold nanoparticles are unique electrocatalysts for oxygen reduction, carbon dioxide reduction, and alcohol oxidation. Electrocatalytic processes are influenced by the interaction with the solvent, yet the direct investigation of the…
Non-covalent interactions are a key ingredient to determine the structure, stability, and dynamics of materials, molecules, and biological complexes. However, accurately capturing these interactions is a complex quantum many-body problem,…