T
T. Werder
Researcher at ETH Zurich
Publications - 20
Citations - 2102
T. Werder is an academic researcher from ETH Zurich. The author has contributed to research in topics: Carbon nanotube & Contact angle. The author has an hindex of 10, co-authored 20 publications receiving 1886 citations. Previous affiliations of T. Werder include École Polytechnique Fédérale de Lausanne.
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On the Water−Carbon Interaction for Use in Molecular Dynamics Simulations of Graphite and Carbon Nanotubes
TL;DR: In this paper, a linear relationship between the contact angle and the water monomer binding energy on graphite was established and a new route to calibrate interaction potential parameters was presented, which was obtained by applying a carbon−oxygen Lennard-Jones potential with parameters eCO = 0.392 kJ mol-1 and σCO = 3.19 A.
Journal ArticleDOI
Molecular Dynamics Simulation of Contact Angles of Water Droplets in Carbon Nanotubes
T. Werder,Jens Honore Walther,Richard L. Jaffe,Timur Halicioglu,Flavio Noca,Petros Koumoutsakos +5 more
TL;DR: In this paper, the behavior of water droplets confined in a carbon nanotube by means of parallel molecular dynamics simulations was studied by using a parallel simulation approach, and radial density profiles, radial hydrogen bond distributions, and contact angles for tube radii ranging from 125 to 375 A and for droplets containing up to 4632 water molecules were obtained.
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Hybrid atomistic-continuum method for the simulation of dense fluid flows
TL;DR: In this paper, a hybrid atomistic-continuum method for multiscale simulations of dense fluids is presented, where the atomistic part is described using a molecular dynamics description, while the continuum flow is described by a finite volume discretization of the incompressible Navier-Stokes equations.
Journal ArticleDOI
Hydrophobic hydration of C60 and carbon nanotubes in water
Jens Honore Walther,Richard L. Jaffe,E. M. Kotsalis,T. Werder,Timur Halicioglu,Petros Koumoutsakos +5 more
TL;DR: In this article, the authors perform molecular dynamics simulations to study the hydrophobic-hydrophilic behavior of pairs of C 60 fullerene molecules and single wall carbon nanotubes in water.