Why nanoscale tank treads move? Structures, chemical bonding, and molecular dynamics of a doped boron cluster B10C

Nanoscale ◽  
2017 ◽  
Vol 9 (27) ◽  
pp. 9310-9316 ◽  
Author(s):  
Ying-Jin Wang ◽  
Jin-Chang Guo ◽  
Hua-Jin Zhai
Keyword(s):  
Molecular Dynamics ◽  
Bond Strength ◽  
Chemical Bonding ◽  
Bond Order ◽  
Rotational Barrier ◽  
Electron Delocalization ◽  
Boron Cluster ◽  
The Absolute

Nanoscale tank treads move due to electron delocalization. The rotational barrier correlates with the variation of bond order, rather than the absolute bond strength.

Quantifying individual (anti)bonding molecular orbitals’ contributions to chemical bonding

2019 ◽  
Vol 21 (37) ◽  
pp. 20988-20998 ◽  
Author(s):  
Jurgens H. de Lange ◽  
Daniël M. E. van Niekerk ◽  
Ignacy Cukrowski
Keyword(s):  
Chemical Bonding ◽  
Bond Order ◽  
Molecular Orbitals ◽  
Electron Delocalization ◽  
Bond Interaction

Quantifying contributions to any kind of bond/interaction and diatomic electron delocalization (bond order) made by individual (non)bonding molecular orbitals.

Modulation of phase change characteristics in Ag-incorporated Ge2Sb2Te5 owing to changes in structural distortion and bond strength

2017 ◽  
Vol 5 (16) ◽  
pp. 3973-3982 ◽  
Author(s):  
Jeong Hwa Han ◽  
Kwang-Sik Jeong ◽  
Min Ahn ◽  
Dong-Hyeok Lim ◽  
Won Jun Yang ◽  
...  
Keyword(s):  
Bond Strength ◽  
Phase Change ◽  
Chemical Bonding ◽  
Local Structure ◽  
Structural Distortion ◽  
Change Characteristics ◽  
Lower Temperature

Ag-Incorporated Ge2Sb2Te5 (AGST) crystallizes faster and at a lower temperature than Ge2Sb2Te5 (GST) owing to the changes in local structure and chemical bonding.

Theoretical investigations of the rotational barrier in anisole: an ab initio and molecular dynamics study

1990 ◽  
Vol 94 (11) ◽  
pp. 4483-4491 ◽  
Author(s):  
David C. Spellmeyer ◽  
Peter D. J. Grootenhuis ◽  
Michael D. Miller ◽  
Lee F. Kuyper ◽  
Peter A. Kollman
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Rotational Barrier ◽  
Theoretical Investigations

Influence of the Chemical Structure of Functional Monomers on Their Adhesive Performance

2008 ◽  
Vol 87 (8) ◽  
pp. 757-761 ◽  
Author(s):  
K.L. Van Landuyt ◽  
Y. Yoshida ◽  
I. Hirata ◽  
J. Snauwaert ◽  
J. De Munck ◽  
...  
Keyword(s):  
Bond Strength ◽  
Dissolution Rate ◽  
Chemical Bonding ◽  
Chemical Structure ◽  
Calcium Salt ◽  
Atomic Absorption Spectrophotometry ◽  
Functional Monomer ◽  
Functional Monomers ◽  
Chemical Structures ◽  
Adhesive Performance

Functional monomers in adhesive systems can improve bonding by enhancing wetting and demineralization, and by chemical bonding to calcium. This study tested the hypothesis that small changes in the chemical structure of functional monomers may improve their bonding effectiveness. Three experimental phosphonate monomers (HAEPA, EAEPA, and MAEPA), with slightly different chemical structures, and 10-MDP (control) were evaluated. Adhesive performance was determined in terms of microtensile bond strength of 4 cements that differed only for the functional monomer. Based on the Adhesion-Decalcification concept, the chemical bonding potential was assessed by atomic absorption spectrophotometry of the dissolution rate of the calcium salt of the functional monomers. High bond strength of the adhesive cement corresponded to low dissolution rate of the calcium salt of the respective functional monomer. The latter is according to the Adhesion-Decalcification concept, suggestive of a high chemical bonding capacity. We conclude that the adhesive performance of an adhesive material depends on the chemical structure of the functional monomer.

scholarly journals Accurate calculation of the absolute free energy of binding for drug molecules

2016 ◽  
Vol 7 (1) ◽  
pp. 207-218 ◽  
Author(s):  
Matteo Aldeghi ◽  
Alexander Heifetz ◽  
Michael J. Bodkin ◽  
Stefan Knapp ◽  
Philip C. Biggin
Keyword(s):  
Molecular Dynamics ◽  
Free Energy ◽  
Free Energy Calculations ◽  
Accurate Calculation ◽  
Energy Calculations ◽  
Thermodynamic Cycles ◽  
Drug Molecules ◽  
The Absolute ◽  
Free Energy Of Binding

Free energy calculations based on molecular dynamics and thermodynamic cycles accurately reproduce experimental affinities of diverse bromodomain inhibitors.

Self-Assembly of Graphene Nanoribbons with Unsaturated Edges

2012 ◽  
Vol 1407 ◽  
Author(s):  
Andrew L. J. Pang ◽  
Viacheslav Sorkin ◽  
Yong-Wei Zhang
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Self Assembly ◽  
Bond Order ◽  
Graphene Nanoribbons ◽  
The Self ◽  
Graphene Nanoscrolls ◽  
Simulation Results ◽  
Dynamics Simulations ◽  
Stable Structures

ABSTRACTWe studied the self-assembly mechanisms of Graphene Nanoribbon (GNR) with unsaturated edges and demonstrated the ability of GNR to self-assemble into novel stable structures. We proposed three mechanisms which dictate the self-assembly evolution of GNR with unsaturated edges. Using the Adaptive Intermolecular Reactive Empirical Bond-Order (AIREBO) potential, we performed molecular dynamics simulations on initially-planar GNRs with unsaturated edges. The simulation results showed that the self-assembly mechanisms and final conformations of the GNRs correlate well with the proposed GNR self-assembly mechanisms. Furthermore, the simulations also showed the ability of a narrow GNR to self-assemble into various nanostructures, such as tapered graphene nano-rings and graphene nanoscrolls with an embedded nanotube.

Sign in / Sign up

Export Citation Format

Share Document