Ice Ih is comprised of orientationally disordered water molecules giving rise to positional disorder of the hydrogen atoms in the hydrogen bonded network of the lattice. Here we arrive at a first principles determination of the surface energy of ice Ih and suggest that the surface of ice is significantly more proton ordered than the bulk. We predict that the proton order-disorder transition, wh...

In this work we develop the basic idea that the mechanical properties of a curved Gibbsian dividing surface are characterized, not only by the surface tension, but also by surface moments. It is shown that an additional surface bending moment term is to be introduced in the interfacial balance of the force moments at a spherical dividing surface. The existence of surface bending moment leads to...

Self-assembled monolayers (SAMs) of alkylsiloxanes on elastomeric PDMS (polydimethylsiloxane) were used as model systems to study interactions between surfaces. Surface free energies (gammasv) of these chemically modified surfaces were estimated by measuring the deformations that resulted from the contact between small semispherical lenses and flat sheets of the elastomer under controlled loads...

The relevance of surface quasi-geostrophic dynamics (SQG) to the upper ocean and the atmospheric tropopause has been recently demonstrated in a wide range of conditions. Within this context, the properties of SQG in terms of kinetic energy (KE) transfers at the surface are revisited and further explored. Two well-known and important properties of SQG characterize the surface dynamics: (i) the i...

In this work, the effects of As-doped on the adsorption of oxygen gas on the outer and inner surface ofboron nitride nanotube (BNNTs) is investigated. The structural parameters, quantum properties involving:bond length, bond angle, HOMO-LUMO orbital, gapenergy, electron affinity, electronegativity, chemicalpotential, global hardness, global softness and NMR parameters of BNNTs are calculated at...

we study the equilibrium states for an energy functional with a parametric force field on a region of a surface. consideration of free equilibrium states is based on lyusternik - schnirelman's and skrypnik's variational methods. consideration of equilibrium states under a constraint of geometrical character is based on an analog of skrypnik's method, described in cite{vyr3}. in local coordinate...

The free-energy profile of a reaction can be estimated in a molecular-dynamics approach by imposing a mechanical constraint along a reaction coordinate (RC). Many recent studies have shown that the temperature can greatly influence the path followed by the reactants. Here, we propose a practical way to construct the minimum-energy path directly on the free-energy surface at a given temperature....