Computation of accommodation coefficients and the use of velocity correlation profiles in molecular dynamics simulations
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Synergistic and nonsynergistic surfactant-water mixtures of sodium dodecyl sulfate (SDS), lauryl betaine (C12B), and cocoamidopropyl betaine (CAPB) systems are studied using molecular simulation to understand the role of interactions among headgroups, tail ...
Hydrocarbon chains are important intermediates in various aqueous-phase surface processes, such as CO2 electroreduction, aqueous Fischer-Tropsch synthesis, and aqueous phase reforming of biomass-derived molecules. Further, the interaction between water and ...
We investigate the structural properties of liquid water at near ambient conditions using first-principles molecular dynamics simulations based on a semilocal density functional augmented with nonlocal van der Waals interactions. The adopted scheme offers ...
Characteristic timescales associated with the function of biomolecules, like proteins, range from femtoseconds up to minutes, whereas their corresponding spatial extent ranges from few ̊A to μm when associating in large macromolecular complexes. Moreover, ...
We introduce a multimodel approach to the simulation of the optical properties of molecular dyes in solution, whereby the effects of thermal fluctuations and of dielectric screening on the absorption spectra are accounted for by explicit and implicit solva ...
Flood protection often calls on to the realization of retention works for bed load as well as wood and debris flow. Certain relatively recent arrangements did not perform according to their intended function, what shows the complexity of the design and the ...
First principles simulations were used to predict aqueous one-electron oxidation potentials (E-ox) and associated half-cell reorganization energies (lambda(aq)) for aniline, phenol, methoxybenzene, imidazole, and dimethylsulfide. We employed quantum mechan ...
This editorial introduction describes the aims and scope of the special issue of the ACM Transactions on Interactive Intelligent Systems on Behavior Understanding for Arts and Entertainment, which is being published in issues 2 and 3 of volume 5 of the jou ...
Tensegrity structures have non-conventional structural properties since they require self-stress in order to be stable. When a tensegrity structure integrates sensors, actuators, (structural members able to change their length) and a control system, deploy ...
We derive and validate averaged solvent parameters for embedding potentials to be used in polarizable embedding quantum mechanics/molecular mechanics (QM/MM) molecular property calculations of solutes in organic solvents. The parameters are solvent-specifi ...