Related papers: Bent surface free energy differences from simulati…
The above comment http://dx.doi.org/10.1088/0953-8984/22/42/428001 and a previous letter by the same author reveal a great misunderstanding of what Eulerian and Lagrangian quantities are, and a confusion between the deformation of an…
A two-dimensional \underline{Frenkel-Kontorova model} under a steady external force is used to study the nonlinear sliding friction between flat macroscopic surfaces with a lubricant layer in between. The nonequilibrium properties of the…
In this thesis a new model for calculating the total energy of atomic and solid systems is presented. The model is used to study the properties of the Si(100) surface and dislocation dynamics in the diamond structure. For the Si(100)…
We report a development of a new fast surface-based method for numerical calculations of solvation energy of biomolecules with a large number of charged groups. The procedure scales linearly with the system size both in time and memory…
We study the elastic response of bilayer membranes with fixed projected area to both stretching and shape deformations. A surface tension is associated to each of these deformations. By using model amphiphilic membranes and computer…
With an aim to include the contribution of surface tension in the action of the boundary, we define the tangential pressure in terms of surface tension and Normal curvature in a more naturally geometric way. First, we show that the negative…
Understanding of the complex behavior of particles at surfaces requires detailed knowledge of both macroscopic and microscopic processes that take place; also certain processes depend critically on temperature and gas pressure. To link…
The variation of energies associated with soft matter interfaces where surface inhomogeneities are present. These energies include the total bending and splay energy, the variable surface tension energy, a coupling energy between the total…
Recently, nanofluidics experiments have been used to characterize the behavior of single DNA molecules confined to narrow slits etched with arrays of nanopits. Analysis of the experimental data relies on analytical estimates of the…
The Young-Laplace's equation is established based on liquid membrane without shearing resistance. It is not valid for solid. By taking into account the in-plane shearing and transverse shearing within the surface layer, we reconstruct the…
A general approach to calculate the diabatic surfaces for electron-transfer reactions is presented, based on first-principles molecular dynamics of the active centers and their surrounding medium. The excitation energy corresponding to the…
The nature of the glass transition is one of the most important unsolved problems in condensed matter physics. The difference between glasses and liquids is believed to be caused by very large free energy barriers for particle…
We report the experimental characterization of free-surface deformations generated by three-dimensional homogeneous and isotropic turbulence. Using Fourier transform profilometry in a jet-forced turbulent tank, we perform spatiotemporal…
We present a method for the direct evaluation of the difference between the free energies of two crystalline structures, of different symmetry. The method rests on a Monte Carlo procedure which allows one to sample along a path, through…
In our common experience, crumpling a sheet requires external compressive force and leads to a random network of folds. However, thin sheets have been theoretically predicted to spontaneously transition from a flat to a crumpled state…
We argue that already at classical level the energy-momentum tensor for a scalar field on manifolds with boundaries in addition to the bulk part contains a contribution located on the boundary. Using the standard variational procedure for…
We consider the common problem setting of an elastic sphere impacting on a flexible beam. In contrast to previous studies, we analyze the modal energy distribution induced by the impact, having in mind the particular application of impact…
The mechanical problem discussed in this paper focuses on the stress state estimation in a composite laminate in the vicinity of a free edge or microcracks. To calculate these stresses, we use two models called Multiparticle Models of…
We present a method to explore the free energy landscapes of chemical reactions with post-transition-state bifurcations using an enhanced sampling method based on well-tempered metadynamics. Obviating the need for computationally expensive…
Two main approaches in particle-based simulations for modeling a charged surface are using explicit, discrete charges and continuum, uniform charges. It is well-known that these two approaches could lead to substantially distinct ionic…