Related papers: Polydispersity and surface energy strength in nema…
Dynamical polydispersity in single-particle properties, for example a fluctuating particle size, shape, charge density, etc., is intrinsic to responsive colloids (RCs), such as biomacromolecules or microgels, but is typically not resolved…
We present a Monte Carlo simulation technique by which the free energy of disordered systems can be computed directly. It is based on thermodynamic integration. The central idea is to construct an analytically solvable reference system from…
We consider the problem of an ideal polymer confined in a droplet. When the droplet radius is smaller than the (unconfined) polymer radius of gyration, the polymer entropy will depend on the droplet shape. We compute the resulting surface…
Recent studies on the solvation of atomistic and nanoscale solutes indicate that a strong coupling exists between the hydrophobic, dispersion, and electrostatic contributions to the solvation free energy, a facet not considered in current…
The effective interaction between charged colloidal particles confined between two planar like-charged walls is investigated using computer simulations of the primitive model describing asymmetric electrolytes. In detail, we calculate the…
We study the Landau-de Gennes theory in the one constant limit. The bulk domain is the exterior of a spherical colloid. A Rapini-Papoular surface potential is imposed on the colloid surface, supplemented by a homogeneous far-field condition…
We consider the interactions between two uncharged planar macroscopic surfaces immersed in an electrolyte solution which are induced by interfacial selectivity. These forces are taken into account by introducing a depletion free-energy…
General quadratic Hamiltonian models, describing interaction between crystal molecules (typically with $D_{2h}$ symmetry) take into account couplings between their uniaxial and biaxial tensors. While the attractive contributions arising…
The micromixing time of impinging thin liquid sheets depends upon the energy dissipation rate. The kinetic energy released by the impingement has been previously studied and was found to be a function of the coefficient of restitution of…
Colloidal dispersions are prized as model systems to understand basic properties of materials, and are central to a wide range of industries from cosmetics to foods to agrichemicals. Among the key developments in using colloids to address…
A multilevel approach to sample the potential energy surface in a path integral formalism is proposed. The purpose is to reduce the required number of ab initio evaluations of energy and forces in ab initio path integral molecular dynamics…
We consider two charged semipermeable membranes, which bound bulk electrolyte solutions and are separated by a thin film of salt-free liquid. Small counter-ions permeate into the gap, which leads to a steric charge separation in the system.…
The planar bistable device [Tsakonas \textit{et al., Appl. Phys. Lett.}, 2007, {\textbf{90}}, 111913] is known to have two distinct classes of stable equilibria: the diagonal and rotated solutions. We model this device within the…
We discuss a computationally efficient classical many-body potential designed to model the Al-Al interaction in a wide range of bonding geometries. We show that the potential yields results in properties in excellent agreement with…
A new method of self-consistent quantum calculation of the density of the space charge near the surface of a crystal is carried out for the semiconductor with nonparabolic (Kane) dispersion law of bands. The remarkable feature is the…
We present the multicomponent functionalized free energies that characterize the low-energy packings of amphiphilic molecules within a membrane through a correspondence to connecting orbits within a reduced dynamical system. To each…
Several protocols are proposed to build continuous energy surfaces of many-body quantum systems, regarding both energy and states. The standard variational principle is augmented with constraints on state overlap, ensuring arbitrary…
The phase behavior of charge-stabilized colloidal suspensions is modeled by a combination of response theory for electrostatic interparticle interactions and variational theory for free energies. Integrating out degrees of freedom of the…
The modeling of coupled fluid transport and deformation in a porous medium is essential to predict the various geomechanical process such as CO2 sequestration, hydraulic fracturing, and so on. Current applications of interest, for instance,…
Diffuse interface models are widely used to describe evolution of multi-phase systems of different nature. Dispersed "inclusions", described by the phase field distribution, are usually three dimensional objects. When describing elastic…