Publications related to The role of atomistic simulations in probing hydrogen effects on plasticity and embrittlement in metals

Pullout forces and friction in multiwall carbon nanotubes

Molecular dynamic calculations of pullout in multiwall carbon nanotubes (CNTs) demonstrate that inner walls with fractured ends have pullout forces similar to3-4 times larger than those for capped ends, due to deformation of the fractured end, quantitative ...

2004

Structural Arrest in Dense Star-Polymer Solutions

Giuseppe Foffi, Francesco Sciortino

The dynamics of star polymers is investigated via extensive molecular and Brownian dynamics simulations for a large range of functionality f and packing fraction

\eta

. The calculated isodiffusivity curves display both minima and maxima as a function of $ ...

2003

Primary damage formation in molybdenum: a computer simulation study

The primary damage formation in Mo is investigated using molecular dynamics (MD) simulation with embedded-defect (ED) and embedded-atom method (EAM) interatomic potentials. The former is similar in spirit to the latter but includes an approximate treatment ...

2002

(100)-loop characterization in alpha-Fe: comparison between experiments and modeling

Ferritic/martensitic steels considered as first-wall candidate materials for fusion reactors experience significant radiation hardening at temperatures below similar to400 degreesC. Experimental evidence suggests that the observed defects are large interst ...

2002

Hybrid QM/MM Car-Parrinello simulations of catalytic and enzymatic reactions

Ursula Röthlisberger, Maria Carola Colombo, Leonardo Guidoni

A review. First-principles mol. dynamics (Car-Parrinello) simulations based on d. functional theory have emerged as a powerful tool for the study of phys., chem. and biol. systems. At present, using parallel computers, systems of a few hundreds of atoms ca ...

2002

Magic and mysteries of modern molecular dynamics simulations: A basic introduction

Ursula Röthlisberger

A review. Since the first mol. dynamics simulations of hard spheres by Alder and Wainwright in the fifties of the last century (Alder, B.J. and Wainwright, T.E. (1957) Phase transition for a hard sphere system, J. Chem. Phys. 27, 1208-1209), this method ha ...

Springer2002

Confirmation of anomalous dynamical arrest in attractive colloids: A molecular dynamics study

Giuseppe Foffi, Francesco Sciortino

Previous theoretical simulation and experimental studies have indicated that particles with a short-ranged attraction exhibit a range of dynamical arrest phenomena. These include very pronounced reentrance in the dynamical arrest curve, a logarithmic singu ...

2002

Molecular-dynamics force models for better control of energy dissipation in numerical simulations of dense granular media

Thomas Liebling, Lionel Pournin

We first describe the three-dimensional extension of the molecular-dynamics models for granular media simulations. We then discuss the known energy dissipation problem occurring when simulating dense granular media with the usual molecular-dynamics forces ...

2002

The Role and Perspective of Ab Initio Molecular Dynamics in the Study of Biological Systems

Ursula Röthlisberger, Michele Parrinello, Paolo Carloni

A review. Ab initio mol. dynamics (MD) allows realistic simulations to be performed without adjustable parameters. In recent years, the technique has been used on an increasing no. of applications to biochem. systems. Here we describe the principles on whi ...

2002

Ultrafast Structural dynamics in solid hydrogens: A model for condensed phase quantum systems

Majed Chergui, Franco Vigliotti, Luigi Bonacina

Structural dynamics in solid hydrogens is impulsively triggered by femtosecond excitation of the lowest Rydberg state of the NO impurity. The resulting charge redistribution induces a local radial deformation of the medium ("bubble" formation) around the ...

2002

The role of atomistic simulations in probing hydrogen effects on plasticity and embrittlement in metals

Graph Chatbot

Chat with Graph Search

Pullout forces and friction in multiwall carbon nanotubes

Structural Arrest in Dense Star-Polymer Solutions

Primary damage formation in molybdenum: a computer simulation study

(100)-loop characterization in alpha-Fe: comparison between experiments and modeling

Hybrid QM/MM Car-Parrinello simulations of catalytic and enzymatic reactions

Magic and mysteries of modern molecular dynamics simulations: A basic introduction

Confirmation of anomalous dynamical arrest in attractive colloids: A molecular dynamics study

Molecular-dynamics force models for better control of energy dissipation in numerical simulations of dense granular media

The Role and Perspective of Ab Initio Molecular Dynamics in the Study of Biological Systems

Ultrafast Structural dynamics in solid hydrogens: A model for condensed phase quantum systems

Primary damage formation in molybdenum: a computer simulation study

Pullout forces and friction in multiwall carbon nanotubes

(100)-loop characterization in alpha-Fe: comparison between experiments and modeling

Magic and mysteries of modern molecular dynamics simulations: A basic introduction

The Role and Perspective of Ab Initio Molecular Dynamics in the Study of Biological Systems

Molecular-dynamics force models for better control of energy dissipation in numerical simulations of dense granular media

Confirmation of anomalous dynamical arrest in attractive colloids: A molecular dynamics study

Hybrid QM/MM Car-Parrinello simulations of catalytic and enzymatic reactions

Ultrafast Structural dynamics in solid hydrogens: A model for condensed phase quantum systems

Structural Arrest in Dense Star-Polymer Solutions