scholarly journals Hydrogen bonding in the protic ionic liquid triethylammonium nitrate explored by density functional tight binding simulations

2016 ◽  
Vol 145 (23) ◽  
pp. 234504 ◽  
Author(s):  
Tobias Zentel ◽  
Oliver Kühn
Keyword(s):  
Ionic Liquid ◽  
Hydrogen Bonding ◽  
Density Functional ◽  
Tight Binding ◽  
Protic Ionic Liquid

scholarly journals Structural Features of Triethylammonium Acetate through Molecular Dynamics

Molecules ◽  
2020 ◽  
Vol 25 (6) ◽  
pp. 1432 ◽  
Author(s):  
Enrico Bodo
Keyword(s):  
Complex System ◽  
Molecular Dynamics ◽  
Ionic Liquid ◽  
Density Functional ◽  
Tight Binding ◽  
Structural Features ◽  
Triethylammonium Acetate ◽  
Empirical Density ◽  
Semi Empirical ◽  
Partial Process

I have explored the structural features and the dynamics of triethylammonium acetate by means of semi-empirical (density functional tight binding, DFTB) molecular dynamics. I find that the results from the present simulations agree with recent experimental determinations with only few minor differences in the structural interpretation. A mixture of triethylamine and acetic acid does not form an ionic liquid, but gives rise to a very complex system where ionization is only a partial process affecting only few molecules (1 over 4 experimentally). I have also found that the few ionic couples are stable and remain mainly embedded inside the AcOH neutral moiety.

Hydrogen‐Bonding‐Driven Ion‐Pair Formation in Protic Ionic Liquid Aqueous Solution

ChemPhysChem ◽  
2019 ◽  
Vol 20 (23) ◽  
pp. 3259-3268
Author(s):  
Lei Zhang ◽  
Zhang Zhang ◽  
Wen‐Li Yuan ◽  
Nanrong Zhao ◽  
Qiu‐Hong Zhu ◽  
...  
Keyword(s):  
Aqueous Solution ◽  
Ionic Liquid ◽  
Hydrogen Bonding ◽  
Ion Pair ◽  
Pair Formation ◽  
Protic Ionic Liquid ◽  
Ion Pair Formation

Protic ionic liquid‐based deep eutectic solvents with multiple hydrogen bonding sites for efficient absorption of NH 3

AIChE Journal ◽  
2020 ◽  
Vol 66 (8) ◽  
Author(s):  
Yongkang Cao ◽  
Xiangping Zhang ◽  
Shaojuan Zeng ◽  
Yanrong Liu ◽  
Haifeng Dong ◽  
...  
Keyword(s):  
Ionic Liquid ◽  
Hydrogen Bonding ◽  
Deep Eutectic Solvents ◽  
Protic Ionic Liquid ◽  
Multiple Hydrogen Bonding

Vapour Pressure Isotope Effect on Evaporation from Pure Organic Phases - a PIMD Approach

2020 ◽  
Author(s):  
Luis Vasquez ◽  
Agnieszka Dybala-Defratyka
Keyword(s):  
Path Integral ◽  
Vapour Pressure ◽  
Density Functional ◽  
Isotope Effects ◽  
Tight Binding ◽  
Decomposition Analysis ◽  
Energy Decomposition Analysis ◽  
Special Importance ◽  
Non Covalent Interactions ◽  
Covalent Interactions

<p></p><p>Very often in order to understand physical and chemical processes taking place among several phases fractionation of naturally abundant isotopes is monitored. Its measurement can be accompanied by theoretical determination to provide a more insightful interpretation of observed phenomena. Predictions are challenging due to the complexity of the effects involved in fractionation such as solvent effects and non-covalent interactions governing the behavior of the system which results in the necessity of using large models of those systems. This is sometimes a bottleneck and limits the theoretical description to only a few methods.<br> In this work vapour pressure isotope effects on evaporation from various organic solvents (ethanol, bromobenzene, dibromomethane, and trichloromethane) in the pure phase are estimated by combining force field or self-consistent charge density-functional tight-binding (SCC-DFTB) atomistic simulations with path integral principle. Furthermore, the recently developed Suzuki-Chin path integral is tested. In general, isotope effects are predicted qualitatively for most of the cases, however, the distinction between position-specific isotope effects observed for ethanol was only reproduced by SCC-DFTB, which indicates the importance of using non-harmonic bond approximations.<br> Energy decomposition analysis performed using the symmetry-adapted perturbation theory (SAPT) revealed sometimes quite substantial differences in interaction energy depending on whether the studied system was treated classically or quantum mechanically. Those observed differences might be the source of different magnitudes of isotope effects predicted using these two different levels of theory which is of special importance for the systems governed by non-covalent interactions.</p><br><p></p>

Quasi-Barrierless Submolecular Motion in Mechanically Interlocked Carbon Nanotubes

2020 ◽  
Author(s):  
Julia Villalva ◽  
Belén Nieto-Ortega ◽  
Manuel Melle-Franco ◽  
Emilio Pérez
Keyword(s):  
Density Functional ◽  
Close Contact ◽  
Tight Binding ◽  
Energetic Cost ◽  
Molecular Fragments ◽  
Activation Barriers ◽  
Flat Surfaces ◽  
Different Types ◽  
Atomically Flat ◽  
Derivatives Of

The motion of molecular fragments in close contact with atomically flat surfaces is still not fully understood. Does a more favourable interaction imply a larger barrier towards motion even if there are no obvious minima? Here, we use mechanically interlocked rotaxane-type derivatives of SWNTs (MINTs) featuring four different types of macrocycles with significantly different affinities for the SWNT thread as models to study this problem. Using molecular dynamics, we find that there is no direct correlation between the interaction energy of the macrocycle with the SWNT and its ability to move along or around it. Density functional tight-binding calculations reveal small (<2.5 Kcal·mol-1) activation barriers, the height of which correlates with the commensurability of the aromatic moieties in the macrocycle with the SWNT. Our results show that macrocycles in MINTs rotate and translate freely around and along SWNTs at room temperature, with an energetic cost lower than the rotation around the C−C bond in ethane.<br>

Communication: Photoinduced Carbon Dioxide Binding with Surface-Functionalized Silicon Quantum Dots

2018 ◽  
Author(s):  
Oscar A. Douglas-Gallardo ◽  
Cristián Gabriel Sánchez ◽  
Esteban Vöhringer-Martinez
Keyword(s):  
Carbon Dioxide ◽  
Quantum Dots ◽  
Atmospheric Carbon Dioxide ◽  
Density Functional ◽  
Tight Binding ◽  
Carbon Dioxide Concentration ◽  
Research Area ◽  
Silicon Quantum Dots ◽  
Dependent Model ◽  
Photoinduced Charge

<div> <div> <div> <p>Nowadays, the search of efficient methods able to reduce the high atmospheric carbon dioxide concentration has turned into a very dynamic research area. Several environmental problems have been closely associated with the high atmospheric level of this greenhouse gas. Here, a novel system based on the use of surface-functionalized silicon quantum dots (sf -SiQDs) is theoretically proposed as a versatile device to bind carbon dioxide. Within this approach, carbon dioxide trapping is modulated by a photoinduced charge redistribution between the capping molecule and the silicon quantum dots (SiQDs). Chemical and electronic properties of the proposed SiQDs have been studied with Density Functional Theory (DFT) and Density Functional Tight-Binding (DFTB) approach along with a Time-Dependent model based on the DFTB (TD-DFTB) framework. To the best of our knowledge, this is the first report that proposes and explores the potential application of a versatile and friendly device based on the use of sf -SiQDs for photochemically activated carbon dioxide fixation. </p> </div> </div> </div>

Absorption Behavior of Acid Gases in Protic Ionic Liquid/Alkanolamine Binary Mixtures

2017 ◽  
Vol 5 (4) ◽  
pp. 3429-3437 ◽  
Author(s):  
Alsu I. Akhmetshina ◽  
Anton N. Petukhov ◽  
Andrey V. Vorotyntsev ◽  
Alexander V. Nyuchev ◽  
Ilya V. Vorotyntsev
Keyword(s):  
Ionic Liquid ◽  
Binary Mixtures ◽  
Acid Gases ◽  
Protic Ionic Liquid
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