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Electron microscopy prevalently uses energy-dispersive x-ray spectroscopy (EDS) and electron energy loss spectroscopy (EELS) for elemental analysis. EDS and EELS energy resolutions are commonly between 30-100 eV or 0.01-1 eV, respectively.…
We compute ionic free energy adsorption profiles at aqueous graphene interface by developing a self-consistent approach. To do so, we design a microscopic model for water and put the liquid on an equal footing with the graphene described by…
Atmosphere-breathing electric propulsion (ABEP) is a promising technology for long-term orbit maintenance in very-low-Earth orbit. The intake device plays a crucial role in capturing and supplying propellant, and its capture efficiency is a…
In this paper we analyse the mechanisms responsible for the bonding of electrons to metal surfaces. We present and validate a method to measure the energy distribution of dense electron ensembles at ambient conditions. We have found sharp…
The two-phase thermodynamic (2PT) model {[}J. Chem. Phys., \textbf{119}, 11792 (2003){]} provides a promising paradigm to efficiently determine the ionic entropies of liquids from molecular dynamics (MD). In this model, the vibrational…
We study a three-dimensional incompressible viscous fluid in a horizontally periodic domain with finite depth whose free boundary is the graph of a function. The fluid is subject to gravity and generalized forces arising from a surface…
We present a detailed analysis of the free energy surface of a well characterized rigid model for water in supercooled states. We propose a functional form for the liquid free energy, supported by recent theoretical predictions [Y.…
We have computed the surface energies, work functions, and interlayer surface relaxations of clean (111), (110), and (100) surfaces of Al, Cu, Ru, Rh, Pd, Ag, Pt, and Au. Many of these metallic surfaces have technological or catalytic…
The study of the modification of interfacial properties between an organic solvent and aqueous electrolyte solutions is presented by using electrostatic Dissipative Particle Dynamics (DPD) simulations. In this article the parametrization…
We conduct a series of measurements on the thermodynamic properties of an optically-trapped strongly interacting Fermi gas, including the energy $E$, entropy $S$, and sound velocity $c$. Our model-independent measurements of $E$ and $S$…
This tutorial review focuses on the basic theoretical backgrounds, their working principles, and implementation of impedance spectroscopy in both electroceramics and electrochemical research and technological applications. Various…
The dielectric properties of molecules or nanostructures are usually modified in a complex manner, when assembled into a condensed phase. We propose a first-principles method to compute polarizabilities of sub-entities of solids and…
Scanning electron microscopy (SEM), a century-old technique, is today a ubiquitous method of imaging the surface of nanostructures. However, most SEM detectors simply count the number of secondary electrons from a material of interest, and…
We present an accurate free-energy functional for liquid water written in terms of a set of effective potential fields in which fictitious noninteracting water molecules move. The functional contains an \emph{exact} expression of the…
Electron energy loss spectroscopy is consolidating as a powerful tool to explore electronic (as well as vibrational) excitations of matter, including molecules. Performed in a scanning transmission electron microscope, this technique is…
A classical density functional theory is applied to study solvation of solutes in water. An approx- imate form of the excess functional is proposed for water. This functional requires the knowledge of pure solvent direct correlation…
The origin of enhanced reactivity in aqueous microdroplets remains debated, with interfacial electric fields (IEFs) often invoked as catalytic drivers. Here, we provide a quantum-mechanical, spatially resolved characterization of the…
Oxide-water interfaces govern a wide range of physical and chemical processes fundamental to many fields like catalysis, geochemistry, corrosion, electrochemistry, and sensor technology. Near solid oxide surfaces, water behaves differently…
The experimental - calculated method is proposed to determine the full energy peak efficiency (FEPE) of detectors {\epsilon}(E) in case a measurement of the large-volume samples. Water is used as standard absorber in which the linear…
The issues of electronic polarizability in molecular dynamics simulations are discussed. We argue that the charges of ionized groups in proteins, and charges of ions in conventional non-polarizable force fields such as CHARMM, AMBER,…