Resonance of graphene nanoribbons doped with nitrogen and boron: a molecular dynamics study

• Ye Wei,
• Haifei Zhan,
• Kang Xia,
• Wendong Zhang,
• Shengbo Sang and
• Yuantong Gu

Beilstein J. Nanotechnol. 2014, 5, 717–725, doi:10.3762/bjnano.5.84

• different dopants. The study will be carried out by large-scale molecular dynamics (MD) simulations. Both perfect and defective (with initial vacancies) GNRs doped with boron and nitrogen will be considered. Numerical implementation Based on large-scale molecular dynamics (MD) simulations, a series of

Tensile properties of a boron/nitrogen-doped carbon nanotube–graphene hybrid structure

• Kang Xia,
• Haifei Zhan,
• Ye Wei and
• Yuantong Gu

Beilstein J. Nanotechnol. 2014, 5, 329–336, doi:10.3762/bjnano.5.37

• majority of the current works that are conducted on graphene variations are focusing on the electrical and chemical properties. However, to facilitate the applications of nanomaterials, a comprehensive understanding of their mechanical properties/performance is crucial. By using molecular dynamics (MD

Deformation-induced grain growth and twinning in nanocrystalline palladium thin films

• Aaron Kobler,
• Jochen Lohmiller,
• Jonathan Schäfer,
• Michael Kerber,
• Anna Castrup,
• Ankush Kashiwar,
• Patric A. Gruber,
• Karsten Albe,
• Horst Hahn and
• Christian Kübel

Beilstein J. Nanotechnol. 2013, 4, 554–566, doi:10.3762/bjnano.4.64

• density was found during straining. On the other hand, starting from a higher twin density, the twins were depleted with increasing strain. The findings from ACOM-TEM were confirmed by results from molecular dynamics (MD) simulations and from conventional and in-situ synchrotron X-ray diffraction (CXRD

• synchrotron X-ray diffraction (SXRD) on equivalent samples. Furthermore, the experimental results for the twin density evolution are qualitatively supported by molecular dynamics (MD) simulations. Results Microstructural characterization of the as deposited Pd films The sputtering parameters were chosen to

Nanoglasses: a new kind of noncrystalline materials

• Herbert Gleiter

Beilstein J. Nanotechnol. 2013, 4, 517–533, doi:10.3762/bjnano.4.61

• nanoglass produced by introducing a high density of shear bands, the results of recent studies by molecular dynamics (MD) [12][13] and Mössbauer spectroscopy of a ball-milled melt-quenched Fe90Sc10 glassy ribbon and a Fe90Sc10 nanoglass suggest that the atomic structure of both kinds of nanoglass differ

• NRVS data do not depend on porosity. Structural stability Due to the important role of the structural stability of nanoglasses, this issue is addressed in Figure 14 on application of molecular dynamics (MD). Although already discussed in [28], the essential results obtained so far are briefly repeated

• here in order to provide a complete picture of our present understanding. Figure 14a–g compares the results of a molecular dynamics (MD) simulation of the microstructural evolution of a three-dimensional nanoglass formed by sintering glassy spheres of Ge [27]. The sintering process occurred under a

Molecular dynamics simulations of mechanical failure in polymorphic arrangements of amyloid fibrils containing structural defects

• Hlengisizwe Ndlovu,
• Alison E. Ashcroft,
• Sheena E. Radford and
• Sarah A. Harris

Beilstein J. Nanotechnol. 2013, 4, 429–440, doi:10.3762/bjnano.4.50

• fibrils formed from 10-residue fragments of the amylin protein (sequence SNNFGAILSS) as structurally determined by ssNMR [24] are simulated in full atomistic detail using molecular dynamics (MD). These models are classified according to symmetry packing classes, after the Eisenberg steric zipper

Plasticity of Cu nanoparticles: Dislocation-dendrite-induced strain hardening and a limit for displacive plasticity

• Antti Tolvanen and
• Karsten Albe

Beilstein J. Nanotechnol. 2013, 4, 173–179, doi:10.3762/bjnano.4.17

• further elucidates how the nanoscale processes differ from the familiar macroscopic counterparts and motivates more studies to understand the possible limits of displacive plasticity. Methods Molecular dynamics (MD) simulations were performed by using a modified version of the LAMMPS [14] simulation

Graphite, graphene on SiC, and graphene nanoribbons: Calculated images with a numerical FM-AFM

• Fabien Castanié,
• Laurent Nony,
• Sébastien Gauthier and
• Xavier Bouju

Beilstein J. Nanotechnol. 2012, 3, 301–311, doi:10.3762/bjnano.3.34

• and a constant-height mode image, whatever the interaction regime is. Moreover, a molecular dynamics (MD) module is added by linking the n-AFM to the MD code DL_POLY [85]. This MD module can be implemented when it is necessary to take temperature conditions and/or deformations of the tip and the

Direct monitoring of opto-mechanical switching of self-assembled monolayer films containing the azobenzene group

• Einat Tirosh,
• Enrico Benassi,
• Silvio Pipolo,
• Marcel Mayor,
• Michal Valášek,
• Veronica Frydman,
• Stefano Corni and
• Sidney R. Cohen

Beilstein J. Nanotechnol. 2011, 2, 834–844, doi:10.3762/bjnano.2.93

• geometry. The structure of the SAM was built to reproduce the experimentally observed periodicity [10] (Figure 6) and the gold surface is described, in this first model, only implicitly by fixing the sulfur atom positions. Molecular dynamics (MD) simulations within the canonical ensemble at T = 300 K were

• dynamics (MD) simulations of the SAM. In the QM approach, the stiffness of the SAM is first related to a molecular quantity, the weighted molecular force constant , through a simple model. Then, is obtained by rigorous ab initio calculations (details in Experimental section). The molecular

• The investigation of the relative stiffness of the azobenzene SAM at the molecular level was also approached by computational modeling. The problem was modeled within two different schemes, one based on a quantum mechanical (QM) description of the single molecule, and the other on classical molecular

Current-induced dynamics in carbon atomic contacts

• Jing-Tao Lü,
• Tue Gunst,
• Per Hedegård and
• Mads Brandbyge

Beilstein J. Nanotechnol. 2011, 2, 814–823, doi:10.3762/bjnano.2.90

• computer simulation techniques, such as molecular dynamics (MD), preferably without adjustable parameters, to study in detail the complex current-driven atomic processes. To this end, we recently developed an approach based on the semiclassical Langevin equation, which may form the basis of MD. In this

Self-organizing bioinspired oligothiophene–oligopeptide hybrids

• Alexey K. Shaytan,
• Eva-Kathrin Schillinger,
• Elena Mena-Osteritz,
• Sylvia Schmid,
• Pavel G. Khalatur,
• Peter Bäuerle and
• Alexei R. Khokhlov

Beilstein J. Nanotechnol. 2011, 2, 525–544, doi:10.3762/bjnano.2.57

• and the fibrillar morphology. When 3-D atomistic structures of microcrystals or oligomeric aggregates are available they may be used to construct computational models of the fibrillar aggregates, and through the application of atomistic molecular dynamics (MD) simulations the structural data can be

• individual molecules in their respective states, kinked and stretched, differs profoundly. Theoretical approaches based on quantum chemistry calculations and atomistic molecular dynamics (MD) simulations were attempted in order to reveal the possible intermolecular arrangements, their characteristic features

Structure, morphology, and magnetic properties of Fe nanoparticles deposited onto single-crystalline surfaces

• Armin Kleibert,
• Wolfgang Rosellen,
• Mathias Getzlaff and
• Joachim Bansmann

Beilstein J. Nanotechnol. 2011, 2, 47–56, doi:10.3762/bjnano.2.6

• far from thermal equilibrium forming due to the complex landing kinetics of the smaller particles which are connected with the spontaneous reorientation process. Recent molecular-dynamics (MD) simulations give microscopic insight into the processes in nanoparticle deposition experiments [65]. In