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Solid/liquid interfaces control various processes of technological relevance in the process industry and many fundamental physicochemical phenomena. This work examines the link between the atomistic description of mass transfer at…
The adhesive contact between elastic solids with randomly rough, self affine fractal surfaces is studied by molecular dynamics (MD) simulations. The interfacial binding energy obtained from the simulations of nominally flat and curved…
The dynamic frictional force between solid surfaces in relative motion differs from the static force needed to initiate motion, but this distinction is not usually thought to occur for liquid drops moving on a solid. Recent experiments…
Understanding and harnessing the coupling between lubrication pressure and elasticity provides materials design strategies for applications such as adhesives, coatings, microsensors, and biomaterials. Elastic deformation of compliant solids…
The flow of water in carbon nanochannels has defied understanding thus far, with accumulating experimental evidence for ultra-low friction, exceptionally high water flow rates, and curvature-dependent hydrodynamic slippage. These unique…
A new computational method is presented to resolve hydrodynamic interactions acting on solid particles immersed in incompressible host fluids. In this method, boundaries between solid particles and host fluids are replaced with a continuous…
Driven by fundamental thermodynamic efficiency considerations, an emerging trend in the energy and propulsion systems is that the working fluid operates at a pressure above the critical pressure. Energy transport is thus accompanied by…
We develop an efficient Ewald method of molecular dynamics simulation for calculating the electrostatic interactions among charged and polar particles between parallel metallic plates, where we may apply an electric field with an arbitrary…
We perform the analysis of predictions of a classical density functional theory for associating fluids with different association strength concerned with wetting of solid surfaces. The four associating sites water-like models with…
As a first step to meet the challenge to calculate the electronic structure and total energy of charged states of atoms and molecules adsorbed on ultrathin-insulating films supported by a metallic substrate using density functional theory…
Quantum fluids of light merge many-body physics and nonlinear optics, through the study of light propagation in a nonlinear medium under the shine of quantum hydrodynamics. One of the most outstanding evidence of light behaving as an…
We present a novel computational modeling framework to numerically investigate fluid-structure interaction in viscous fluids using the phase field embedding method. Each rigid body or elastic structure immersed in the incompressible viscous…
Nanoscale solid-solid contacts define a wealth of material behaviours from the electrical and thermal conductivity in modern electronic devices to friction and losses in micro- and nanoelectromechanical systems. For modern ultra-high…
We study the interface between a solid trapped within a bath of liquid by a suitably shaped non-uniform external potential. Such a potential may be constructed using lasers, external electric or magnetic fields or a surface template. We…
A novel mechanical approach is developed to explore by means of atom-scale simulation the concept of line tension at a solid-liquid-vapor contact line as well as its dependence on temperature, confinement, and solid/fluid interactions. More…
Friction in liquids arises from conservative forces between molecules and atoms. Although the hydrodynamics at the nanoscale is subject of intense research and despite the enormous interest in the non-Markovian dynamics of single molecules…
Polymer electrolytes are intensely investigated for use as solid electrolytes in next generation lithium-ion and lithium-metal batteries. However, little is known about the structural and dynamical properties of polymer electrolytes close…
A vibrational model of transport properties of dense fluids assumes that solid-like oscillations of atoms around their temporary equilibrium positions dominate the dynamical picture. The temporary equilibrium positions of atoms do not form…
Frictional properties of interfaces with dynamic chemical bonds have been the subject of intensive experimental investigation and modeling, as it provides important insights into the molecular origin of the empirical rate and state laws,…
Electrocatalysis is a catalytic process where the rate of an electrochemical reaction occurring at the electrode-electrolyte interface can be controlled by varying the electrical potential. Electrocatalysis can be applied to generate…