scholarly journals Stabilizing the Exotic Carbonic Acid by Bisulfate Ion

Molecules ◽  
2021 ◽  
Vol 27 (1) ◽  
pp. 8
Author(s):  
Huili Lu ◽  
Shi-Wei Liu ◽  
Mengyang Li ◽  
Baocai Xu ◽  
Li Zhao ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Density Functional ◽  
Carbonic Acid ◽  
Topological Analysis ◽  
Density Functional Theory Calculations ◽  
Ab Initio Molecular Dynamics ◽  
Important Species ◽  
Good Thermal Stability ◽  
Dynamics Simulations

Carbonic acid is an important species in a variety of fields and has long been regarded to be non-existing in isolated state, as it is thermodynamically favorable to decompose into water and carbon dioxide. In this work, we systematically studied a novel ionic complex [H2CO3·HSO4]− using density functional theory calculations, molecular dynamics simulations, and topological analysis to investigate if the exotic H2CO3 molecule could be stabilized by bisulfate ion, which is a ubiquitous ion in various environments. We found that bisulfate ion could efficiently stabilize all the three conformers of H2CO3 and reduce the energy differences of isomers with H2CO3 in three different conformations compared to the isolated H2CO3 molecule. Calculated isomerization pathways and ab initio molecular dynamics simulations suggest that all the optimized isomers of the complex have good thermal stability and could exist at finite temperatures. We also explored the hydrogen bonding properties in this interesting complex and simulated their harmonic infrared spectra to aid future infrared spectroscopic experiments. This work could be potentially important to understand the fate of carbonic acid in certain complex environments, such as in environments where both sulfuric acid (or rather bisulfate ion) and carbonic acid (or rather carbonic dioxide and water) exist.

Graphene adlayer growth between nonepitaxial graphene and Ni(111) substrate: a promising theoretical scheme

2020 ◽  
Author(s):  
Lijuan Meng ◽  
Jinlian Lu ◽  
Yujie Bai ◽  
Lili Liu ◽  
Tang Jingyi ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Chemical Vapor Deposition ◽  
Molecular Dynamics Simulations ◽  
Vapor Deposition ◽  
Density Functional ◽  
Chemical Vapor ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Dynamics Simulations

Understanding the fundamentals of chemical vapor deposition bilayer graphene growth is crucial for its synthesis. By employing density functional theory calculations and classical molecular dynamics simulations, we have investigated the...

scholarly journals Molecular Insights into Cage Occupancy of Hydrogen Hydrate: A Computational Study

Processes ◽  
2019 ◽  
Vol 7 (10) ◽  
pp. 699 ◽  
Author(s):  
Ma ◽  
Zhong ◽  
Liu ◽  
Zhong ◽  
Yan ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Storage ◽  
Molecular Dynamics Simulations ◽  
Density Functional ◽  
Storage Capacity ◽  
Computational Study ◽  
Density Functional Theory Calculations ◽  
Hydrogen Storage Capacity ◽  
Large Cage ◽  
Dynamics Simulations

Density functional theory calculations and molecular dynamics simulations were performed to investigate the hydrogen storage capacity in the sII hydrate. Calculation results show that the optimum hydrogen storage capacity is ~5.6 wt%, with the double occupancy in the small cage and quintuple occupancy in the large cage. Molecular dynamics simulations indicate that these multiple occupied hydrogen hydrates can occur at mild conditions, and their stability will be further enhanced by increasing the pressure or decreasing the temperature. Our work highlights that the hydrate is a promising material for storing hydrogen.

Insights into structural and dynamical features of water at halloysite interfaces probed by DFT and classical molecular dynamics simulations

2016 ◽  
Vol 18 (3) ◽  
pp. 2164-2174 ◽  
Author(s):  
Davide Presti ◽  
Alfonso Pedone ◽  
Giordano Mancini ◽  
Celia Duce ◽  
Maria Rosaria Tiné ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Water Molecules ◽  
Functional Theory ◽  
Structure And Dynamics ◽  
Classical Molecular Dynamics ◽  
Dynamical Features ◽  
Dynamics Simulations

Density functional theory calculations and classical molecular dynamics simulations have been used to investigate the structure and dynamics of water molecules on kaolinite surfaces and confined in the interlayer of a halloysite model of nanometric dimension.

Catalyzed β scission of a carbenium ion III — Scission observed in ab initio molecular dynamics simulations

2009 ◽  
Vol 87 (10) ◽  
pp. 1512-1520 ◽  
Author(s):  
Greg M. Berner ◽  
Allan L. L. East
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Density Functional ◽  
Time Windows ◽  
Three Dimensional ◽  
Ab Initio Molecular Dynamics ◽  
Catalytic Systems ◽  
Carbenium Ions ◽  
Carbenium Ion ◽  
Dynamics Simulations

The β scission (cracking) of branched carbenium ions have been observed in molecular dynamics simulations, possibly for the first time. Simulations were performed with molecular dynamics based on PW91 density functional theory, and which included three-dimensional periodic boundary replication of the unit cell to mimic long-range bulk effects. A rising-temperature algorithm was used to encourage reaction within the narrow time windows (∼10 ps) of the simulations. Twenty-eight simulations were performed, featuring alkyl ions in three different catalytic systems: the ionic liquid, [(C5H5NH+)5(Al2Cl7−)6]−, the chabazite zeolite, [AlSi23O48]−, and the chabazite zeolite, [Al4Si20O45(OH)3]−. Twenty-four runs began with unbranched sec-n-alkyl ions, but only one exhibited β scission, and only after branching to a tertiary ion and under extreme heating. In contrast, the four simulations that began with branched alkyl ions were all successful in demonstrating β scission at lower temperatures: 2,4,4-trimethyl-2-pentyl ion and 2,4-dimethyl-2-hexyl ion in each of the first two catalysts. The lifetimes of desorbed alkyl ions in the chabazite models were < 5 ps at 1000–1500 K. The β scission results support the classical Weitkamp et al. ( Appl. Catal. 1983, 8, 123 ) mechanism over the nonclassical Sie ( Ind. Eng. Chem. Res. 1992, 31, 1881 ) and the chemisorping Kazansky et al. ( J. Catal. 1989, 119, 108 ) mechanisms.

Ab-Initio Molecular Dynamics Simulations and Calculations of Spectroscopic Parameters in Hydrogen-Bonding Liquids in Confinement (Project 8)

2018 ◽  
Vol 232 (7-8) ◽  
pp. 973-987 ◽  
Author(s):  
Daniel Sebastiani
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bonding ◽  
Molecular Dynamics Simulations ◽  
Density Functional ◽  
Ab Initio Molecular Dynamics ◽  
Aqueous Mixtures ◽  
Functional Theory ◽  
Spatially Resolved ◽  
Local Strength ◽  
Dynamics Simulations

Abstract We investigate the effect of several nanoscale confinements on structural and dynamical properties of liquid water and binary aqueous mixtures. By means of molecular dynamics simulations based on density functional theory and atomistic force fields. Our main focus is on the dependence on the structure and the hydrogen-bonding-network of the liquids near the confinement interface at atomistic resolution. As a complementary aspect, spatially resolved profiles of the proton NMR chemical shift values are used to quantify the local strength of the hydrogen-bond-network.

scholarly journals Ab initio molecular dynamics studies of formic acid dimer colliding with liquid water

2018 ◽  
Vol 20 (36) ◽  
pp. 23717-23725 ◽  
Author(s):  
Vesa Hänninen ◽  
Garold Murdachaew ◽  
Gilbert M. Nathanson ◽  
R. Benny Gerber ◽  
Lauri Halonen
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Formic Acid ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Liquid Water ◽  
Density Functional ◽  
Ab Initio Molecular Dynamics ◽  
Functional Theory ◽  
Dynamics Simulations

Ab initio molecular dynamics simulations of formic acid (FA) dimer colliding with liquid water at 300 K have been performed using density functional theory.

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