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Biological macromolecules including nucleic acids, proteins, and glycosaminoglycans are typically anionic and can span domains of up to hundreds of nanometers and even micron length scales. The structures exist in crowded environments that…
The impact of targeted replacement of individual terms in empirical force fields is quantitatively assessed for pure water, dichloromethane (DCM), and solvated K$^+$ and Cl$^-$ ions. For the electrostatics, point charges (PCs) and machine…
The behaviour of alkaline carbonates at high pressure is poorly understood. Indeed, theoretical and experimental investigations of general trends of pressure induced structural changes appear in the literature only sporadically. In this…
Monte Carlo simulations using a hybrid quantum and classical mechanical potential were performed for crystal and amorphous-like HCl-water(n) clusters The subsystem composed by HCl and one water molecule was treated within Density Functional…
Surface sensitive synchrotron-X-ray scattering studies reveal the distributions of monovalent ions next to highly charged interfaces. A lipid phosphate (dihexadecyl hydrogen-phosphate) was spread as a monolayer at the air-water interface,…
We present a simple modification of the direct-forcing immersed boundary method (IBM) proposed by Uhlmann [J. Comput. Phys, 2005] in order to enable it to be applied to particulate flows with solid-to-fluid density ratios around unity. The…
The movement of ionic solutions is an essential part of biology and technology. Fluidics, from nano- to micro- to microfluidics, is a burgeoning area of technology which is all about the movement of ionic solutions, on various scales. Many…
The forces between colloidal particles at a decane-water interface, in the presence of low concentrations of a monovalent salt (NaCl) and of the surfactant sodium dodecylsulfate (SDS) in the aqueous subphase, have been studied using laser…
A method for generating angular forces around $\sigma$-bonded transition metal ions is generalized to treat $\pi$-bonded configurations. The theoretical approach is based on an analysis of a ligand-field Hamiltonian based on the moments of…
Acid-base reactions are ubiquitous in nature. Understanding their mechanisms is crucial in many fields, from biochemistry to industrial catalysis. Unfortunately, experiments only give limited information without much insight into the…
We propose a new, cyclic-voltammetry based experimental technique that can not only differentiate between discontinuous and continuous phase transitions in an adsorbate layer, but also quite accurately recover equilibrium behavior from…
Clay minerals are ubiquitous in nature, and the manner in which they interact with their surroundings has important industrial and environmental implications. Consequently, a molecular-level understanding of the adsorption of molecules on…
The equilibrium properties of ionic microgels are investigated using a combination of the Poisson-Boltzmann and Flory theories. Swelling behavior, density profiles, and effective charges are all calculated in a self-consistent way. Special…
Dipole bosons are introduced in the interacting boson model (IBM) by means of the self-consistent mean-field method. The constrained mean-field calculations employing a given nuclear energy density functional yield the potential energy…
The experimentally observed swelling and collapse response of weakly charged polymers to the addition of specific salts displays quite convoluted behavior that is not easy to categorize. Here we use a minimalistic implicit solvent /…
Molecular adsorption on surfaces plays an important part in catalysis, corrosion, desalination, and various other processes that are relevant to industry and in nature. As a complement to experiments, accurate adsorption energies can be…
Cells and other soft particles are often forced to flow in confined geometries in both laboratory and natural environments, where the elastic deformation induces an additional drag and pressure drop across the particle. In contrast with…
Crystal dislocation dynamics, especially at high temperatures, represents a subject where experimental phenomenological input is commonly required, and parameter-free predictions, starting from quantum methods, have been beyond reach. This…
We discuss capability of Smooth Particle Hydrodynamics to represent adequately the dynamics of self-gravitating systems, in particular for what regards the quality of approximation of force fields in the motion equations. When cubic spline…
The quantitative interatomic force measurements open a new pathway to materials characterization, surface science, and chemistry by elucidating the force between 'two' interacting atoms as a function of their separation. Atomic force…