Virtually imprinted polymers (VIPs): understanding molecularly templated materialsviamolecular dynamics simulations

2018 ◽  
Vol 20 (19) ◽  
pp. 13145-13152 ◽  
Author(s):  
S. Zink ◽  
F. A. Moura ◽  
P. Alves da Silva Autreto ◽  
D. S. Galvão ◽  
B. Mizaikoff
Keyword(s):  
Molecular Dynamics ◽  
Theoretical Model ◽  
Molecular Dynamics Simulations ◽  
Molecularly Imprinted Polymers ◽  
Molecularly Imprinted ◽  
Imprinted Polymers ◽  
Dynamics Simulations

Theoretical model of molecularly imprinted polymers based on molecular dynamics simulations.

Molecular dynamics approaches to the design and synthesis of PCB targeting molecularly imprinted polymers: interference to monomer–template interactions in imprinting of 1,2,3-trichlorobenzene

2014 ◽  
Vol 12 (5) ◽  
pp. 844-853 ◽  
Author(s):  
Dougal Cleland ◽  
Gustaf D. Olsson ◽  
Björn C. G. Karlsson ◽  
Ian A. Nicholls ◽  
Adam McCluskey
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamic ◽  
Molecularly Imprinted Polymers ◽  
Molecular Dynamic Simulations ◽  
Dynamic Simulations ◽  
Molecularly Imprinted ◽  
Imprinted Polymers ◽  
Design And Synthesis

Molecular dynamic simulations identify MeOH as disrupting the FM–T interactions and reducing imprinting efficacy with 1,2,3-trichlorobenzene (2).

scholarly journals Anisotropic Displacement Threshold Energies in Silicon by Molecular Dynamics Simulations

1990 ◽  
Vol 209 ◽  
Author(s):  
LeAnn A. Miller ◽  
David K. Brice ◽  
Anil K. Prinja ◽  
S. Thomas Picraux
Keyword(s):  
Molecular Dynamics ◽  
Theoretical Model ◽  
Molecular Dynamics Simulations ◽  
Radiation Effects ◽  
Threshold Energy ◽  
Molecular Beam Epitaxial ◽  
Displacement Threshold ◽  
Dynamics Simulations ◽  
Molecular Beam Epitaxial Growth ◽  
Threshold Energies

AbstractA combination of molecular dynamics simulations and theoretical modeling was used to examine the orientation dependent threshold energies for displacement of silicon atoms from their lattice site due to energetic particle collisions. These results are important for a detailed understanding of both radiation effects in silicon devices and beam-enhanced stimulation of molecular beam epitaxial growth.The molecular dynamics code developed for this study, which employs a Tersoff interaction potential, as well as the theoretical model that incorporates the symmetry of the crystal are described.Bulk displacement threshold energies were determined by the molecular dynamics code for four directions through the open face in the <111>. These values were then incorporated into the theoretical model for the average bulk displacement threshold energy. The average bulk displacement threshold energy was found to be 14.8 eV in 30° about <111> and 11.1 eV in 20° about <100>.

scholarly journals Unveiling the mechanism of structure-dependent thermal transport behavior in self-folded graphene film: a multiscale study

Nanoscale ◽  
2020 ◽  
Vol 12 (47) ◽  
pp. 24138-24145
Author(s):  
Anran Wei ◽  
Han Ye ◽  
Yang Gao ◽  
Fenglin Guo
Keyword(s):  
Molecular Dynamics ◽  
Theoretical Model ◽  
Molecular Dynamics Simulations ◽  
Thermal Transport ◽  
Graphene Film ◽  
Transport Behavior ◽  
Dynamics Simulations ◽  
The Relationship

A theoretical model is developed to demonstrate the relationship between the fold length and thermal transport behavior in self-folded graphene film, validated by molecular dynamics simulations. The effect of tension is also revealed by this model.

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