Molecular dynamics of the hydrogen iodide and hydrogen-iodine exchange reactions

1976 ◽  
Vol 98 (5) ◽  
pp. 1140-1155 ◽  
Author(s):  
R. L. Jaffe ◽  
J. M. Henry ◽  
J. B. Anderson
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Iodide ◽  
Exchange Reactions

scholarly journals A molecular dynamics study of bond exchange reactions in covalent adaptable networks

Soft Matter ◽  
2015 ◽  
Vol 11 (31) ◽  
pp. 6305-6317 ◽  
Author(s):  
Hua Yang ◽  
Kai Yu ◽  
Xiaoming Mu ◽  
Xinghua Shi ◽  
Yujie Wei ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Exchange Reactions ◽  
Network Polymers ◽  
Active Unit

A molecular dynamics approach is used to study the network rearrangement in covalent adaptable network polymers through bond exchange reactions where an active unit attaches to an existing bond then kicks off its pre-existing peer to form a new bond.

Dynamics and reaction kinetics of coarse-grained bulk vitrimers: a molecular dynamics study

2019 ◽  
Vol 21 (24) ◽  
pp. 13258-13267 ◽  
Author(s):  
Jian-Bo Wu ◽  
Shu-Jia Li ◽  
Hong Liu ◽  
Hu-Jun Qian ◽  
Zhong-Yuan Lu
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Reaction Kinetics ◽  
Dynamic Behavior ◽  
Coarse Grained ◽  
Exchange Reactions ◽  
Dynamics Model ◽  
System P ◽  
Intrinsic Mechanism ◽  
Kinetics Of

We used the hybrid molecular dynamics–Monte Carlo (MD–MC) algorithm to establish a molecular dynamics model that can accurately reflect bond exchange reactions, and reveal the intrinsic mechanism of the dynamic behavior of the vitrimer system.

scholarly journals Mechanisms of Iodide–Triiodide Exchange Reactions in Ionic Liquids: A Reactive Molecular-Dynamics Exploration

2019 ◽  
Vol 20 (5) ◽  
pp. 1123
Author(s):  
Aaron Byrne ◽  
Eduardo Bringa ◽  
Mario Del Pópolo ◽  
Jorge Kohanoff ◽  
Vanesa Galassi ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquids ◽  
Superionic Conductors ◽  
Exchange Reactions ◽  
Reactive Molecular Dynamics ◽  
Molecular Dynamics Calculations ◽  
Efficient Charge ◽  
Arrhenius Temperature Dependence ◽  
A Charge ◽  
Structure Calculations

Efficient charge transport has been observed in iodine-doped, iodide-based room-temperature ionic liquids, yielding high ionic conductivity. To elucidate preferred mechanistic pathways for the iodide ( I − )-to-triiodide ( I 3 − ) exchange reactions, we have performed 10 ns reactive molecular-dynamics calculations in the liquid state for 1-butyl-3-methylimidazolium iodide ([BMIM][I]) at 450 to 750 K. Energy-barrier distributions for the iodine-swapping process were determined as a function of temperature, employing a charge-reassignment scheme drawn in part from electronic-structure calculations. Bond-exchange events were observed with rate-determining energy barriers ranging from ~0.19 to 0.23 ± 0.06 eV at 750 and 450 K, respectively, with an approximately Arrhenius temperature dependence for iodine self-diffusivity and reaction kinetics, although diffusion dominates/limits the bond-exchange events. This charge transfer is not dissimilar in energetics to those in solid-state superionic conductors.

scholarly journals Molecular dynamics studying on welding behavior in thermosetting polymers due to bond exchange reactions

RSC Advances ◽  
2016 ◽  
Vol 6 (27) ◽  
pp. 22476-22487 ◽  
Author(s):  
Hua Yang ◽  
Kai Yu ◽  
Xiaoming Mu ◽  
Yujie Wei ◽  
Yafang Guo ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Exchange Reactions ◽  
Network Polymers ◽  
Thermosetting Polymers

The surfaces of covalent adaptable network polymers can be welded together through bond exchange reactions occurring at the interface, resulting in new bonds crossing the interface and connecting the two materials.

A molecular dynamics simulation on self-healing behavior based on disulfide bond exchange reactions

Polymer ◽  
2021 ◽  
Vol 212 ◽  
pp. 123111
Author(s):  
Xiangrui Zheng ◽  
Hua Yang ◽  
Yaguang Sun ◽  
Yongqin Zhang ◽  
Yafang Guo
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Disulfide Bond ◽  
Dynamics Simulation ◽  
Self Healing ◽  
Exchange Reactions ◽  
Behavior Based

A SEM/TEM examination of a ceramic membrane

1986 ◽  
Vol 44 ◽  
pp. 682-683
Author(s):  
C.E. Voegele-Kliewer ◽  
A.D. McMaster ◽  
G.W. Dirks
Keyword(s):  
Electron Microscopy ◽  
Gas Separation ◽  
Ceramic Membrane ◽  
Hydrogen Iodide ◽  
Separation Processes ◽  
Corning Glass ◽  
Gas Transport Properties ◽  
Porous Microstructure ◽  
Microscopy Techniques ◽  
The Relationship

Materials other than polymers, e.g. ceramic silicates, are currently being investigated for gas separation processes. The permeation characteristics of one such material, Vycor (Corning Glass #1370), have been reported for the separation of hydrogen from hydrogen iodide. This paper will describe the electron microscopy techniques applied to reveal the porous microstructure of a Vycor membrane. The application of these techniques has led to an increased understanding in the relationship between the substructure and the gas transport properties of this material.

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