scholarly journals Collaborative effects in polymer translocation and the appearance of fictitious free-energy barriers

2014 ◽  
Vol 89 (3) ◽  
Author(s):  
D. P. Foster ◽  
F. Piguet
Keyword(s):  
Free Energy ◽  
Energy Barriers ◽  
Polymer Translocation

Calculation of the free energy barriers in the oligomerisation of Ab

10.2741/3104 ◽  
2008 ◽  
Vol Volume (13) ◽  
pp. 5614 ◽  
Author(s):  
Mookyung Cheon
Keyword(s):  
Free Energy ◽  
Energy Barriers

Microscopic mechanisms of initial oxidation of Si(100): Reaction pathways and free-energy barriers

2012 ◽  
Vol 85 (20) ◽  
Author(s):  
Kenichi Koizumi ◽  
Mauro Boero ◽  
Yasuteru Shigeta ◽  
Atsushi Oshiyama
Keyword(s):  
Free Energy ◽  
Reaction Pathways ◽  
Energy Barriers ◽  
Initial Oxidation

Barrier height of free energy on confined polymer translocation through a short nano-channel

2006 ◽  
Vol 349 (1) ◽  
pp. 15-19 ◽  
Author(s):  
Yongjun Xie ◽  
Hongtao Yu ◽  
Haiyang Yang ◽  
Qinwei Shi ◽  
Xingyuan Zhang
Keyword(s):  
Free Energy ◽  
Barrier Height ◽  
Nano Channel ◽  
Confined Polymer ◽  
Polymer Translocation

Nucleation free-energy barriers with Hybrid Monte-Carlo/Umbrella Sampling

2014 ◽  
Vol 16 (45) ◽  
pp. 24913-24919 ◽  
Author(s):  
M. A. Gonzalez ◽  
E. Sanz ◽  
C. McBride ◽  
J. L. F. Abascal ◽  
C. Vega ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Free Energy ◽  
Umbrella Sampling ◽  
Energy Barriers ◽  
Hybrid Monte Carlo

Nucleus-size pinning for determination of nucleation free-energy barriers and nucleus geometry

2018 ◽  
Vol 148 (18) ◽  
pp. 184104 ◽  
Author(s):  
Abhishek K. Sharma ◽  
Fernando A. Escobedo
Keyword(s):  
Free Energy ◽  
Nucleus Size ◽  
Energy Barriers

Ab initio mechanism revealing for tricalcium silicate dissolution

2021 ◽  
Author(s):  
Yunjian Li ◽  
Hui Pan ◽  
Xing Ming ◽  
Zongjin Li
Keyword(s):  
Free Energy ◽  
Ab Initio ◽  
Calcium Ions ◽  
Tricalcium Silicate ◽  
Proton Exchange ◽  
Reaction Pathways ◽  
Ab Initio Molecular Dynamics ◽  
Energy Barriers ◽  
Silicate Dissolution ◽  
Quantitative Analyses

Abstract Dissolution of mineral in water is ubiquitous in nature and industry, especially for the calcium silicate species. However, the behavior of such a complex chemical reaction is still unclear at atomic level. Here, we show that the ab initio molecular dynamics and metadynamics simulations enable quantitative analyses of reaction pathways, and the thermodynamics and kinetics of calcium ion dissolution from the tricalcium silicate (Ca3SiO5) surface. The calcium sites with different coordination environment leads to different reaction pathways and free energy barriers. The low free energy barriers lead to that the detachment of calcium ions is a ligand exchange and auto-catalytic process. Moreover, the water adsorption, proton exchange and diffusion of water into the surface layer accelerate the leaching of calcium ions from the surface step by step. The discovery in this work thus would be a landmark for revealing the mechanism of cement hydration.

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