Transferable Force Field for Equilibrium and Transport Properties in Linear and Branched Monofunctional and Multifunctional Amines. II. Secondary and Tertiary Amines

2012 ◽  
Vol 116 (21) ◽  
pp. 6193-6202 ◽  
Author(s):  
Gustavo A. Orozco ◽  
Carlos Nieto-Draghi ◽  
Allan D. Mackie ◽  
Véronique Lachet
Keyword(s):  
Force Field ◽  
Transport Properties ◽  
Tertiary Amines ◽  
Transferable Force Field

Transferable Force Field for Equilibrium and Transport Properties in Linear, Branched, and Bifunctional Amines I. Primary Amines

2011 ◽  
Vol 115 (49) ◽  
pp. 14617-14625 ◽  
Author(s):  
Gustavo A. Orozco ◽  
Carlos Nieto-Draghi ◽  
Allan D. Mackie ◽  
Véronique Lachet
Keyword(s):  
Force Field ◽  
Transport Properties ◽  
Primary Amines ◽  
Transferable Force Field

Tuning the reactivity of a dissociative force field: proton transfer properties of aqueous H3O+ and their dependence on the three-body interaction

2015 ◽  
Vol 17 (16) ◽  
pp. 10934-10943 ◽  
Author(s):  
Martin J. Wiedemair ◽  
Manuel Hitzenberger ◽  
Thomas S. Hofer
Keyword(s):  
Proton Transfer ◽  
Force Field ◽  
Water Potential ◽  
Transport Properties ◽  
Proton Transport ◽  
Body Interaction ◽  
Proton Transport Properties ◽  
Three Body ◽  
Transfer Properties

Selective adjustment of the three-body interaction of a dissociative water potential results in a significant improvement in the description of proton transport properties.

Transferable Force Field for Carbon Dioxide Adsorption in Zeolites

2009 ◽  
Vol 113 (20) ◽  
pp. 8814-8820 ◽  
Author(s):  
Almudena García-Sánchez ◽  
Conchi O. Ania ◽  
José B. Parra ◽  
David Dubbeldam ◽  
Thijs J. H. Vlugt ◽  
...  
Keyword(s):  
Carbon Dioxide ◽  
Force Field ◽  
Carbon Dioxide Adsorption ◽  
Transferable Force Field

scholarly journals A transferable force field for CdS-CdSe-PbS-PbSe solid systems

2014 ◽  
Vol 141 (24) ◽  
pp. 244503 ◽  
Author(s):  
Zhaochuan Fan ◽  
Rik S. Koster ◽  
Shuaiwei Wang ◽  
Changming Fang ◽  
Anil O. Yalcin ◽  
...  
Keyword(s):  
Force Field ◽  
Transferable Force Field

scholarly journals On the Transport Properties of Li-TFSI Water-in-Salt Electrolytes

2019 ◽  
Author(s):  
Zhujie Li ◽  
Roza Bouchal ◽  
Trinidad Mendez-Morales ◽  
Anne-Laure Rollet ◽  
Cecile Rizzi ◽  
...  
Keyword(s):  
Force Field ◽  
Transport Properties ◽  
Transport Number ◽  
Lithium Ion ◽  
Ionic Species ◽  
Self Diffusion ◽  
New Family ◽  
The One ◽  
Dynamics Simulations ◽  
Percolating Network

Water-in-salts are a new family of electrolytes that may allow the development of aqueous Li-ion batteries. They have a structure which is reminiscent of the one of ionic liquids, and they are characterized by a large concentration of ionic species. In this work we study their transport properties and how they evolve with concentration by using molecular dynamics simulations. We first focus on the choice of the force field. By comparing the simulated viscosities and self diffusion coefficients with experimental measurements, we select a set of parameters that reproduces well the transport properties. We then use the selected force field to study in detail the variations of the self and collective diffusivities of all the species as well as the transport number of the lithium ion. We show that correlation between ions and water play an important role over the whole concentration range. In the water-in-salt regime, the anions form a percolating network which reduces the cation-anion correlations and leads to rather large values for the transport number compared to other standard electrolytes.

A new force field model for the simulation of transport properties of imidazolium-based ionic liquids

2011 ◽  
Vol 13 (17) ◽  
pp. 7910 ◽  
Author(s):  
Vitaly V. Chaban ◽  
Iuliia V. Voroshylova ◽  
Oleg N. Kalugin
Keyword(s):  
Ionic Liquids ◽  
Force Field ◽  
Transport Properties ◽  
Field Model
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