We apply nonlocal density-functional formalism to describe an equilibrium distribution of the waterlike fluid in the asymmetric nanoscale junction presenting an atomic force microscope tip dwelling above an arbitrary surface. The hydrogen bonding dominating in intermolecular attraction is modeled as a square-well potential with two adjustable parameters (energy and length) characterizing well's...

The self-assembly of benzene diboronic acid molecules on KCl(001) is investigated at room temperature by means of non-contact Atomic Force Microscopy. When depositing the molecules on the freshly cleaved surface, the molecules self-assemble into an extended twodimensional supramolecular phase driven by H-bonds. Theoretical calculations based on Density Functional Theory show that the cohesion e...

Introduction: Molecular interactions between glycosaminoglycans (GAGs) affect the behavior of extracellular matrix in health and disease. However, their heterogeneous composition, distribution, and physical-chemical properties complicate their characterization in situ. Here we present a new approach to measuring intermolecular electrostatic repulsive forces between GAGs (and between other matri...

In recent years, considerable attention has focused on biological applications of the atomic force microscope (AFM), in particular on high-resolution imaging of individual biological molecules and on the measurement of molecular forces under near-physiological conditions. The detection of intermolecular forces in the piconewton range has paved the way to investigate details on structural parame...

The bond lifetime-force behavior of the immunoglobulin G (IgG)-protein A interaction has been studied with magnetic tweezers to characterize the physical properties of the bond under nonequilibrium conditions. Super-paramagnetic microparticles were developed that have a high and uniform magnetization to simultaneously apply a piconewton-scale tensile force to many thousands of IgG-protein A bon...

Most reservoir fluids contain heavy paraffinic compounds that may precipitate as a solid or solid like material called wax if the fluid is cooled down. Wax precipitation is a phenomenon of considerable importance in oil industry. An increase in aggregation results in enhanced oil viscosity. This however causes significant negative effects on production, transportation and processing of crude oi...

We performed molecular dynamics (MD) simulations to obtain insights into the structure and molecular interactions of colloidal structures present in fasted state intestinal fluid. Drug partitioning and interaction were studied with a mixed system of the bile salt taurocholate (TCH) and 1,2-dilinoleoyl-sn-glycero-3-phosphocholine (DLiPC). Spontaneous aggregation of TCH and DLiPC from unconstrain...

The focus of this review is on development of force fields for simulations of technologically important properties of fluids and materials. Of particular interest are models that can reproduce thermodynamic and transport properties over a broad range of temperatures and densities. Most existing force fields have been optimized to the configurational properties of isolated molecules and thermody...