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Prediction of Alkanolamine pKa Values by Combined Molecular Dynamics Free Energy Simulations and ab initio Calculations

06 December 2019, Version 1
Working Paper
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

We use molecular dynamics free energy simulations in conjunction with quantum chemical calculations of gas phase reaction free energy to predict alkanolamines pka values.

Keywords

Hydration Free Energy
Amber force field
pKa values
molecular dynamics
TIP3P
CO2 Capture
Alkanolamines

Supplementary materials

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Pka amines final
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toc
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Pka amines final
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1AP
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2AEE
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2AP
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2DIPA
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2MPA
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3AP
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3-DMAP
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AEA
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AEPD
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AMP
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AMPD
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DEA
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DIPA
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DMIPA
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EDA
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ff1
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ff2
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MDEA
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MEA
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MMEA
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MMEA2
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MMEA3
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MMEA4
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MMEA5
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MMEA6
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n-CHEA
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PA
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Pka amines references
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SAPD
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TBAE
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t-BDEA
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THMAM
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TREA
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Now Published

Prediction of Alkanolamine pKa Values by Combined Molecular Dynamics Free Energy Simulations and ab Initio Calculations [opens in a new tab]
Javad Noroozi, William R. Smith journal article
Journal of Chemical & Engineering Data , Volume 65, Issue 3
Online publication date: Dec 18, 2019

Version History

Dec 06, 2019 Version 1

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License

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The content is available under CC BY NC ND 4.0 [opens in a new tab]

DOI

10.26434/chemrxiv.11215025.v1
D O I: 10.26434/chemrxiv.11215025.v1 [opens in a new tab]

Funding

Support for this work was provided by the Natural Sciences and Engineering Research Coun-cil of Canada (Strategic Program Grant No. STPGP 479466-15), and by the SHARCNET (Shared Hierarchical Academic Research Computing Network) HPC consortium (www.sharcnet.ca) and Compute Canada (www.computecanada.ca)

Author’s competing interest statement

The authors declare no conflict of interest.

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