Dataset Information

Solvation Dynamics of CO?(g) by Monoethanolamine at the Gas-Liquid Interface: A Molecular Mechanics Approach.

ABSTRACT: A classical force field approach was used to characterize the solvation dynamics of high-density CO?(g) by monoethanolamine (MEA) at the air-liquid interface. Intra- and intermolecular CO? and MEA potentials were parameterized according to the energetics calculated at the MP2 and BLYP-D2 levels of theory. The thermodynamic properties of CO? and MEA, such as heat capacity and melting point, were consistently predicted using this classical potential. An approximate interfacial simulation for CO?(g)/MEA(l) was performed to monitor the depletion of the CO?(g) phase, which was influenced by amino and hydroxyl groups of MEA. There are more intramolecular hydrogen bond interactions notably identified in the interfacial simulation than the case of bulk MEA(l) simulation. The hydroxyl group of MEA was found to more actively approach CO? and overpower the amino group to interact with CO? at the air-liquid interface. With artificially reducing the dipole moment of the hydroxyl group, CO?-amino group interaction was enhanced and suppressed CO?(g) depletion. The hydroxyl group of MEA was concluded to play dual but contradictory roles for CO? capture.

SUBMITTER: Huang IS

PROVIDER: S-EPMC6155642 | biostudies-literature | 2016 Dec

REPOSITORIES: biostudies-literature

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Solvation Dynamics of CO₂(g) by Monoethanolamine at the Gas-Liquid Interface: A Molecular Mechanics Approach.

Huang I-Shou IS Li Jia-Jen JJ Tsai Ming-Kang MK

Molecules (Basel, Switzerland) 20161223 1

A classical force field approach was used to characterize the solvation dynamics of high-density CO₂(g) by monoethanolamine (MEA) at the air-liquid interface. Intra- and intermolecular CO₂ and MEA potentials were parameterized according to the energetics calculated at the MP2 and BLYP-D2 levels of theory. The thermodynamic properties of CO₂ and MEA, such as heat capacity and melting point, were consistently predicted using this classical potential. An approximate interfacial simulation for CO₂(g ...[more]

PMID: 28025552

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Project description:Direct molecular dynamics (MD) simulation with ab initio quantum mechanical and molecular mechanical (QM/MM) methods is very powerful for studying the mechanism of chemical reactions in a complex environment but also very time-consuming. The computational cost of QM/MM calculations during MD simulations can be reduced significantly using semiempirical QM/MM methods with lower accuracy. To achieve higher accuracy at the ab initio QM/MM level, a correction on the existing semiempirical QM/MM model is an attractive idea. Recently, we reported a neural network (NN) method as QM/MM-NN to predict the potential energy difference between semiempirical and ab initio QM/MM approaches. The high-level results can be obtained using neural network based on semiempirical QM/MM MD simulations, but the lack of direct MD samplings at the ab initio QM/MM level is still a deficiency that limits the applications of QM/MM-NN. In the present paper, we developed a dynamic scheme of QM/MM-NN for direct MD simulations on the NN-predicted potential energy surface to approximate ab initio QM/MM MD. Since some configurations excluded from the database for NN training were encountered during simulations, which may cause some difficulties on MD samplings, an adaptive procedure inspired by the selection scheme reported by Behler [ Behler Int. J. Quantum Chem. 2015 , 115 , 1032 ; Behler Angew. Chem., Int. Ed. 2017 , 56 , 12828 ] was employed with some adaptions to update NN and carry out MD iteratively. We further applied the adaptive QM/MM-NN MD method to the free energy calculation and transition path optimization on chemical reactions in water. The results at the ab initio QM/MM level can be well reproduced using this method after 2-4 iteration cycles. The saving in computational cost is about 2 orders of magnitude. It demonstrates that the QM/MM-NN with direct MD simulations has great potentials not only for the calculation of thermodynamic properties but also for the characterization of reaction dynamics, which provides a useful tool to study chemical or biochemical systems in solution or enzymes.

Dataset Information

Solvation Dynamics of CO?(g) by Monoethanolamine at the Gas-Liquid Interface: A Molecular Mechanics Approach.

Publications

Solvation Dynamics of CO₂(g) by Monoethanolamine at the Gas-Liquid Interface: A Molecular Mechanics Approach.

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