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Applied molecular simulation

A review on computational studies of carbon nanostructures and related materials, part of a special issue of Advanced Materials dedicated to the centennial of Rice University. Unfolding the Fullerene: Nanotubes, Graphene and Poly-Elemental Varieties by Simulations. E S Penev, . F Ding, and B. I. Yakobson. . A paper in PNAS investigating the atomistic mechanisms of graphene synthesis viewed as a crystal growth process. Equilibrium at the edge and atomistic mechanisms of graphene growth. Electric current...

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Applied molecular simulation | appmolsim.blogspot.com Reviews

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A review on computational studies of carbon nanostructures and related materials, part of a special issue of Advanced Materials dedicated to the centennial of Rice University. Unfolding the Fullerene: Nanotubes, Graphene and Poly-Elemental Varieties by Simulations. E S Penev, . F Ding, and B. I. Yakobson. . A paper in PNAS investigating the atomistic mechanisms of graphene synthesis viewed as a crystal growth process. Equilibrium at the edge and atomistic mechanisms of graphene growth. Electric current...

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1 applied molecular simulation

2 two recent papers

3 v i artyukhov

4 adv mater

5 by vasilii artyukhov

6 0 comment s

7 tags fracture

8 graphene

9 lammps

10 mechanics

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applied molecular simulation,two recent papers,v i artyukhov,adv mater,by vasilii artyukhov,0 comment s,tags fracture,graphene,lammps,mechanics,molecular dynamics,paper,reaxff,some teaser videos,charge shift bonding,tags alkanes,bonding,theory,const

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Applied molecular simulation | appmolsim.blogspot.com Reviews

https://appmolsim.blogspot.com

A review on computational studies of carbon nanostructures and related materials, part of a special issue of Advanced Materials dedicated to the centennial of Rice University. Unfolding the Fullerene: Nanotubes, Graphene and Poly-Elemental Varieties by Simulations. E S Penev, . F Ding, and B. I. Yakobson. . A paper in PNAS investigating the atomistic mechanisms of graphene synthesis viewed as a crystal growth process. Equilibrium at the edge and atomistic mechanisms of graphene growth. Electric current...

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appmolsim.blogspot.com

1

Applied molecular simulation: Charge-shift bonding

http://appmolsim.blogspot.com/2010/06/charge-shift-bonding.html

A yet another theory post, h/t Steven Bachrach. Everyone remembers the two fundamental chemical bond types: covalent and ionic. Recently, a third one has been proposed, which is called "charge-shift bonding". The valence bond wavefunction that describes the system, e.g., a fluorine molecule, is a linear combination of different charge shift states, e.g.:. Ψ(F2) = C1*φ(F-F) C2*φ(F F-) C3*φ(F-F ). For more details on charge-shift bonding, see the review in Nature Chemistry. And the blog post. Now, this is ...

2

Applied molecular simulation: 2012-09

http://appmolsim.blogspot.com/2012_09_01_archive.html

A review on computational studies of carbon nanostructures and related materials, part of a special issue of Advanced Materials dedicated to the centennial of Rice University. Unfolding the Fullerene: Nanotubes, Graphene and Poly-Elemental Varieties by Simulations. E S Penev, . F Ding, and B. I. Yakobson. . A paper in PNAS investigating the atomistic mechanisms of graphene synthesis viewed as a crystal growth process. Equilibrium at the edge and atomistic mechanisms of graphene growth. Electric current...

3

Applied molecular simulation: 2010-05

http://appmolsim.blogspot.com/2010_05_01_archive.html

This also reminds me of the "molecular dance" gallery (made with the same visualization software, ChemCraft) I came across earlier:. Http:/ karlusha1986.livejournal.com/191892.html. Links to this post. Subscribe to: Posts (Atom). And an online CV can be found here. View my complete profile.

4

Applied molecular simulation: Paper on graphene fracture in Nano Letters

http://appmolsim.blogspot.com/2011/12/paper-on-graphene-fracture-in-nano.html

Paper on graphene fracture in Nano Letters. Ripping Graphene: Preferred Directions. Http:/ pubs.acs.org/doi/abs/10.1021/nl203547z. This is a joint paper where we work together with experimentalists to explain unusual observation of tears in graphene going almost exclusively in the zigzag or armchair directions of the crystal lattice (Fig. 1), using fracture theory and molecular dynamics simulations (Fig. 2). A couple of videos from MD simulations:. Subscribe to: Post Comments (Atom).

5

Applied molecular simulation: Some teaser videos

http://appmolsim.blogspot.com/2010/09/some-teaser-videos.html

From an upcoming paper:. Subscribe to: Post Comments (Atom). I am a computational chemical physicist presently working at the ME&MS Department of Rice University. My main subject area is nanotechnology, but Im also very interested in other aspects of molecular simulation, particularly, computational molecular/material design. My publication list can be found here. And an online CV can be found here. View my complete profile.

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appmolsim.blogspot.com

Applied molecular simulation

A review on computational studies of carbon nanostructures and related materials, part of a special issue of Advanced Materials dedicated to the centennial of Rice University. Unfolding the Fullerene: Nanotubes, Graphene and Poly-Elemental Varieties by Simulations. E S Penev, . F Ding, and B. I. Yakobson. . A paper in PNAS investigating the atomistic mechanisms of graphene synthesis viewed as a crystal growth process. Equilibrium at the edge and atomistic mechanisms of graphene growth. Electric current...

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