98 citations · 398 across the 7 of their papers we have counts for
7 papers
Depth dependent dynamics in the hydration shell of a protein
J. Servantie, C. Atilgan, A. R. Atilgan
We study the dynamics of hydration water/protein association in folded proteins, using lysozyme and myoglobin as examples. Extensive molecular dynamics simulations are performed to…
Statics and dynamics of a cylindrical droplet under an external body force
J. Servantie, M. Müller
We study the rolling and sliding motion of droplets on a corrugated substrate by Molecular Dynamics simulations. Droplets are driven by an external body force (gravity) and we inve…
Transport and Helfand moments in the Lennard-Jones fluid. II. Thermal Conductivity
S. Viscardy, J. Servantie, P. Gaspard
The thermal conductivity is calculated with the Helfand-moment method in the Lennard-Jones fluid near the triple point. The Helfand moment of thermal conductivity is here derived f…
Transport and Helfand moments in the Lennard-Jones fluid. I. Shear viscosity
S. Viscardy, J. Servantie, P. Gaspard
We propose a new method, the Helfand-moment method, to compute the shear viscosity by equilibrium molecular dynamics in periodic systems. In this method, the shear viscosity is wri…
Dynamics and Friction in Double Walled Carbon Nanotubes
J. Servantie
The goal of this PhD thesis was to characterize the properties of friction in nanotubes and from a more general point of view the understanding of the microscopic origin of frictio…
Rotational dynamics and friction in double-walled carbon nanotubes
J. Servantie, P. Gaspard
We report a study of the rotational dynamics in double-walled nanotubes using molecular dynamics simulations and a simple analytical model reproducing very well the observations. W…