Publication
Pullout forces and friction in multiwall carbon nanotubes
Publications associées (32)
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Toughness in Ceramic Matrix Composites (CMCs) is achieved if crack deflection can occur at the fiber/matrix interface, preventing crack penetration into the fiber and enabling energy-dissipating fiber pullout. To investigate toughening in nanoscale CMCs, d ...
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We present a new generation of coarse-grained (CG) potentials that account for a simplified electrostatic description of soluble proteins. The treatment of permanent electrostatic dipoles of the backbone and polar side-chains allows to simulate proteins, p ...
Amer Chemical Soc2013Improved inter-tube coupling in CNT bundles through carbon ion irradiation
Carbon ion irradiation of carbon nanotube (CNT) bundles to enhance mechanical performance is investigated using classical molecular dynamics. Strategies to achieve inter-tube cross-linking for improved shear response without a drastic reduction in tensile ...
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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, ...
EPFL2013A theoretical quantification of the possible improvement in the mechanical properties of carbon nanotube bundles by carbon ion irradiation
Improvement of single wall carbon nanotube (CNT) bundle mechanical properties through carbon ion irradiation is investigated using molecular dynamics. Increased inter-tube shear and toughness properties through formation of inter-tube cross-links is balanc ...
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Understanding mol. recognition is of fundamental importance in applications such as therapeutics, chem. catalysis and sensor design. The most common recognition motifs involve biol. macromols. such as antibodies and aptamers. The key to biorecognition cons ...
2013Molecular Modeling of Bacterial Nanomachineries
Proteins have the ability to assemble in multimeric states to perform their specific biological function. Unfortunately, characterizing experimentally these structures at atomistic resolution is usually difficult. For this reason, in silico methodologies a ...
EPFL2012Interfacial sliding in carbon nanotube/diamond matrix composites
Carbon matrix carbon nanotube (CNT) composites have a broad range of applications because of the exceptional mechanical properties of both matrix and fibers. Since interfacial sliding plays a key role in determining the strength and toughness of ceramic co ...
2011Molecular Simulation Studies of Separation of CO2/N-2, CO2/CH4, and CH4/N-2 by ZIFs
In this work, molecular simulations were performed to evaluate the separation performance of two typical zeolitic imidazolate frameworks (ZIFs), ZIF-68 and ZIF-69, for CO2/N2, CO2/CH 4, and CH4/N2 mixtures. To do this, we first identified a suitable force ...
2010An Atomistic Simulation Method for Oxygen Impurities in Aluminium Based on Variable Charge Molecular Dynamics
Impurities are known to have a significant impact on materials properties. In particular, the presence of impurities can change mechanical properties and stabilize the microstructure by reducing grain growth and recrystallization processes. In the past ato ...
EPFL2010