Related papers: Interaction between a Water Molecule and a Graphit…
We present a study the initial stages of ice growth on pristine and oxygen-functionalized highly oriented pyrolytic graphite (O-HOPG), combining low-temperature scanning tunneling microscopy (LT-STM) and machine-learning structural…
Using computer simulations, we validate a simple free energy model that can be analytically solved to predict the equilibrium size of self-limiting clusters of particles in the fluid state governed by a combination of short-range attractive…
We present a full hydrodynamical investigation of a system of self-contained, interacting gas `cloudlets'. Calculations are performed using SPH, and cloudlets are allowed to collide, dissipate kinetic energy, merge and undergo local…
The starting point is the problem of finding the interaction energy of two coinciding homogeneous cubic charge distributions. The brute force method of subdividing the cube into $N^3$ sub-cubes and doing the sums results in slow convergence…
Formation of clusters of interlayer interstitial carbon atoms in graphite is studied by means of molecular dynamics simulation. It is shown that the deformation potential is attractive for interstitials located in one interlayer region and…
Understanding the reactivity and spectroscopy of aqueous solutions at the atomistic level is crucial for the elucidation and design of chemical processes. However, the simulation of these systems requires addressing the formidable…
Here we present an overview of recent fundamental studies on the nature of the interaction between individual metal atoms and metal clusters and the conjugated surfaces of graphene and carbon nanotube with a particular focus on the…
Chemical adsorption of atomic hydrogen on a negatively charged single layer graphene sheet has been analyzed with ab-initio Density Functional Theory calculations. We have simulated both finite clusters and infinite periodic systems to…
Applying an electric field to an aqueous colloidal dispersion establishes a complex interplay of forces among the highly mobile simple ions, the more highly charged but less mobile colloidal spheres, and the surrounding water. This…
Heat transfer at the liquid/solid interface, especially at the nanoscale, has enormous importance in nanofluids. This study investigates liquid/solid interfacial thermal resistance and structure of the formed molecular nanolayer around a…
We report the discovery of photomolecular effect: cleavage of water clusters off surfaces by photons. This effect is demonstrated through surprising absorption of partially wetted hydrogel in the visible spectrum where both water and…
The electric dipole moment of the hydrogen-like atom induced by a monopole moving outside the electron shell is calculated. The correction to the energy of the ground state of the hydrogen atom due to this interaction is calculated.
Molecular dynamic simulations were employed to study a water-like model confined between hydrophobic and hydrophilic plates. The phase behavior of this system is obtained for different distances between the plates and particle-plate…
Inspired by recent work on minimizers and gradient flows of constrained interaction energies, we prove that these energies arise as the slow diffusion limit of well-known aggregation-diffusion energies. We show that minimizers of…
Adsorption of small amphiphilic molecules occurs in various biological and technological processes, sometimes desired, the other times unwanted (e.g., contamination). Surface-active molecules preferentially bind to interfaces and affect…
Water/solid interfaces are relevant to a broad range of physicochemical phenomena and technological processes such as corrosion, lubrication, heterogeneous catalysis and electrochemistry. Although many fields have contributed to rapid…
The effective potential between charged colloids trapped at water interfaces is analyzed. It consists of a repulsive electrostatic and an attractive capillary part which asymptotically both show dipole--like behavior. For sufficiently large…
Molecular-level insight into interfacial water at buried electrode interfaces is essential in elucidating many phenomena of electrochemistry, but spectroscopic probing of the buried interfaces remains challenging. Here, using…
Magnetite, a naturally abundant mineral, frequently interacts with water in both natural settings and various technical applications, making the study of its surface chemistry highly relevant. In this work, we investigate the hydrogen…
Computer experiments concerning interactions between a graphite surface and the rigid pyramidal nanoasperity of a friction force microscope tip when it is brought close to and retracted from the graphitic sample are presented. Covalent…