Related papers: A method for calculating solvation structure on a …
We present a novel method for fluid structure interaction (FSI) simulations where an original 2nd-order curved space lattice Boltzmann fluid solver (LBM) is coupled to a finite element method (FEM) for thin shells. The LBM can work…
The static friction between crystalline surfaces separated by a molecularly thin layer of adsorbed molecules is calculated using molecular dynamics simulations. These molecules naturally lead to a finite static friction that is consistent…
Driven by the need for describing and understanding wave propagation in structural materials and components, several analytical, numerical, and experimental techniques have been developed to obtain dispersion curves. Accurate…
Surface wettability has a huge influence on its functional properties. For example, to minimize smudging, surfaces should be able to repel oil droplets. To quantify surface wettability, the most common approach is to measure the contact…
Experimental investigations of surface forces generally involve two solid bodies of simple and well-defined geometry interacting across a medium. Direct measurement of their surface interaction can be interpreted to reveal fundamental…
A machine-learning method for extracting the short-range part of the probe-surface interaction from force spectroscopy curves is presented. Our machine-learning algorithm consists of two stages: the first stage determines a boundary that…
We show that classical molecular density functional theory (MDFT), here in the homogeneous reference fluid approximation in which the functional is inferred from the properties of the bulk solvent, is a powerful new tool to study, at a…
Confinement of filamentary objects is ubiquitous in numerous biological, medical, and engineering scenarios. Quantitatively determining the mechanical interaction between flexible filaments and surface confinement is particularly…
The Ornstein-Zernike equation is a powerful tool in liquid state theory for predicting structural and thermodynamic properties of fluids. Combined with a suitable closure, it has been shown to reproduce e.g. the static structure factor,…
The structure and energetics of the free surface of superfluid $^4$He are studied using the diffusion Monte Carlo method. Extending a previous calculation by Vall\'es and Schmidt, which used the Green's function Monte Carlo method, we study…
In the calculation of thermodynamic properties and three dimensional structures of macromolecules, such as proteins, it is important to have a good algorithm for computing solvent accessible surface area of macromolecules. Here we propose a…
The structure of an aqueous solution of sodium chloride at a planar electrode is investigated by integral equation techniques. With the central force water model the aqueous electrolyte is modelled as a mixture of sodium and chloride ions…
Conventionally, surface tension is expressed as a force per unit length or as an energy per unit area. In this paper, we propose a thought experiment that consists of replacing the surface tension with an equivalent force per unit area…
The influence of dilute impurities on the structure of a fluid solvent is investigated theoretically. General arguments, which do not rely on particular models, are used to derive an extension of the Ornstein-Zernike form for the solvent…
We present a model for computing the surface force density on a fluid ellipsoid in simple shear flow, which we derive by coupling existing models for the shape of a fluid droplet and the surface force density on a solid ellipsoid. The…
We extend the insertion approach for calculating depletion potentials to the case of non-spherical solutes. Instead of a brute-force calculation we suggest to employ the recently developed curvature expansion of density profiles close to…
We consider the effect of surface roughness on solid-solid contact in a Stokes flow. Various models for the roughness are considered, and a unified methodology is given to derive the corresponding asymptotics of the drag force. In this way,…
Integral equation theory of molecular liquids based on statistical mechanics is quite promising as an essential part of multiscale methodology for chemical and biomolecular nanosystems in solution. Beginning with a molecular interaction…
We consider the problem of how to determine the force laws in an amorphous system of interacting particles. Given the positions of the centers of mass of the constituent particles we propose a new algorithm to determine the inter-particle…
We describe quantitatively a RNA molecule under the influence of an external force exerted at its two ends as in a typical single-molecule experiment. Our calculation incorporates the interactions between nucleotides by using the…