Directed Hydrogen Bond Placement: Low Viscosity Amine Solvents for CO2 Capture

Malhotra, Deepika; Cantu, David C.; Koech, Phillip K.; Heldebrant, David J.; Karkamkar, Abhijeet; Zheng, Feng; Bearden, Mark D.; Rousseau, Roger; Glezakou, Vassiliki-Alexandra

doi:10.1021/acssuschemeng.8b05481

Title: Directed Hydrogen Bond Placement: Low Viscosity Amine Solvents for CO₂ Capture

Abstract

Capture of CO₂ from power generation is required for its conversion or sequestration. Toward this goal, numerous CO₂ capture processes have been developed, with the most widely deployed technology utilizing aqueous solutions of amines. Our group has focused on the design of several classes of water-lean solvents in order to identify molecular-level descriptors to control materials properties such as viscosity and regeneration energy. Density functional theory calculations and classical molecular dynamic simulations have shown that strategic placement of hydrogen bonding and tuning of the acid/base equilibria are critical for controlling viscosity at CO₂-rich loadings. In this work, we extend these principles to a new class of pyridine-based molecules with a secondary amine functionality for binding CO₂. The result is a class of water-lean amines that retains high gravimetric capacity (20%) while exhibiting the lowest CO₂-rich viscosities (<150 cP, 40 °C) of any 100% concentrated amine currently known. Additionally, these newly identified solvents exhibit regeneration temperatures as low as 60 °C when applying a polarity swing assisted regeneration, resulting in a solvent that can conceptually absorb and desorb CO₂ with only a 20 °C temperature swing.

Authors:

Malhotra, Deepika ^[1]; Cantu, David C. ^[2]; Koech, Phillip K. ^[1];

^[1]; Karkamkar, Abhijeet ^[1]; Zheng, Feng ^[1]; Bearden, Mark D. ^[1];

^[1];

^[1]

Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Univ. of Nevada, Reno, NV (United States)

Publication Date:: Fri Mar 15 00:00:00 EDT 2019

Research Org.:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Org.:: USDOE Office of Fossil Energy (FE)

OSTI Identifier:: 1542884

Grant/Contract Number:: AC05-76RL01830

Resource Type:: Accepted Manuscript

Journal Name:: ACS Sustainable Chemistry & Engineering

Additional Journal Information:: Journal Volume: 7; Journal Issue: 8; Journal ID: ISSN 2168-0485

Publisher:: American Chemical Society (ACS)

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; amino-pyridines; CO2 capture; water-lean; acid-base equilibrium; molecular simulations

Citation Formats


                    Malhotra, Deepika, Cantu, David C., Koech, Phillip K., Heldebrant, David J., Karkamkar, Abhijeet, Zheng, Feng, Bearden, Mark D., Rousseau, Roger, and Glezakou, Vassiliki-Alexandra. Directed Hydrogen Bond Placement: Low Viscosity Amine Solvents for CO2 Capture.  United States: N. p., 2019. 
Web.  doi:10.1021/acssuschemeng.8b05481.

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                    Malhotra, Deepika, Cantu, David C., Koech, Phillip K., Heldebrant, David J., Karkamkar, Abhijeet, Zheng, Feng, Bearden, Mark D., Rousseau, Roger, & Glezakou, Vassiliki-Alexandra. Directed Hydrogen Bond Placement: Low Viscosity Amine Solvents for CO2 Capture.  United States.  https://doi.org/10.1021/acssuschemeng.8b05481

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                    Malhotra, Deepika, Cantu, David C., Koech, Phillip K., Heldebrant, David J., Karkamkar, Abhijeet, Zheng, Feng, Bearden, Mark D., Rousseau, Roger, and Glezakou, Vassiliki-Alexandra. Fri .  
"Directed Hydrogen Bond Placement: Low Viscosity Amine Solvents for CO2 Capture".  United States.  https://doi.org/10.1021/acssuschemeng.8b05481.  https://www.osti.gov/servlets/purl/1542884.

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@article{osti_1542884,

  title        = {Directed Hydrogen Bond Placement: Low Viscosity Amine Solvents for CO2 Capture},

  author       = {Malhotra, Deepika and Cantu, David C. and Koech, Phillip K. and Heldebrant, David J. and Karkamkar, Abhijeet and Zheng, Feng and Bearden, Mark D. and Rousseau, Roger and Glezakou, Vassiliki-Alexandra},

  abstractNote = {Capture of CO2 from power generation is required for its conversion or sequestration. Toward this goal, numerous CO2 capture processes have been developed, with the most widely deployed technology utilizing aqueous solutions of amines. Our group has focused on the design of several classes of water-lean solvents in order to identify molecular-level descriptors to control materials properties such as viscosity and regeneration energy. Density functional theory calculations and classical molecular dynamic simulations have shown that strategic placement of hydrogen bonding and tuning of the acid/base equilibria are critical for controlling viscosity at CO2-rich loadings. In this work, we extend these principles to a new class of pyridine-based molecules with a secondary amine functionality for binding CO2. The result is a class of water-lean amines that retains high gravimetric capacity (20%) while exhibiting the lowest CO2-rich viscosities (<150 cP, 40 °C) of any 100% concentrated amine currently known. Additionally, these newly identified solvents exhibit regeneration temperatures as low as 60 °C when applying a polarity swing assisted regeneration, resulting in a solvent that can conceptually absorb and desorb CO2 with only a 20 °C temperature swing.},

  doi          = {10.1021/acssuschemeng.8b05481},

  journal      = {ACS Sustainable Chemistry & Engineering},

  number       = 8,

  volume       = 7,

  place        = {United States},

  year         = {Fri Mar 15 00:00:00 EDT 2019},

  month        = {Fri Mar 15 00:00:00 EDT 2019}

}

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Title: Directed Hydrogen Bond Placement: Low Viscosity Amine Solvents for CO2 Capture

Abstract

Citation Formats

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Reinventing Design Principles for Developing Low-Viscosity Carbon Dioxide-Binding Organic Liquids for Flue Gas Clean Up journal, January 2017

Dynamic Acid/Base Equilibrium in Single Component Switchable Ionic Liquids and Consequences on Viscosity journal, April 2016

Structure–property reduced order model for viscosity prediction in single-component CO 2 -binding organic liquids journal, January 2016

A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions journal, November 2006

Quantum Mechanical Continuum Solvation Models journal, August 2005

GROMACS: Fast, flexible, and free journal, January 2005

Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids journal, January 1996

Time-Correlation Functions and Transport Coefficients in Statistical Mechanics journal, October 1965

Automated gas burette system for evolved hydrogen measurements journal, August 2008

Measuring the Absorption Rate of CO 2 in Nonaqueous CO 2 -Binding Organic Liquid Solvents with a Wetted-Wall Apparatus journal, September 2015

Reversible Ionic Liquid Stabilized Carbamic Acids: A Pathway Toward Enhanced CO2 Capture journal, August 2013

Determining the shear viscosity of model liquids from molecular dynamics simulations journal, January 2002

Low viscosity alkanolguanidine and alkanolamidine liquids for CO 2 capture journal, January 2013

Measuring CO 2 and N 2 O Mass Transfer into GAP-1 CO 2 –Capture Solvents at Varied Water Loadings journal, April 2017

Thermodynamic analysis of CO2 capture solvents journal, November 2013

Some examples of the contribution of applied thermodynamics to Post-Combustion CO2-Capture technology journal, January 2014

Secondary Amine Functional Disiloxanes as CO 2 Sorbents journal, April 2014

Non-Aqueous Solvent (NAS) CO2 Capture Process journal, January 2014

Ether-functionalization of monoethanolamine (MEA) for reversible CO 2 capture under solvent-free conditions with high-capacity and low-viscosity journal, January 2020

Development of High‐Capacity and Water‐Lean CO 2 Absorbents by a Concise Molecular Design Strategy through Viscosity Control journal, November 2019

Efficient non-aqueous solvent formed by 2-piperidineethanol and ethylene glycol for CO 2 absorption journal, January 2019

Xe⋯chalcogen aerogen bond. Effect of substituents and size of chalcogen atom journal, January 2020

Title: Directed Hydrogen Bond Placement: Low Viscosity Amine Solvents for CO₂ Capture

Current status and development of membranes for CO2/CH4 separation: A review
journal, January 2013

Carbon Dioxide Capture: Prospects for New Materials
journal, July 2010

CO2 capture by solid adsorbents and their applications: current status and new trends
journal, January 2011

Techno-economic evaluation of cryogenic CO2 capture—A comparison with absorption and membrane technology
journal, November 2011

Microalgae: The Potential for Carbon Capture
journal, October 2010

Kinetics and Mechanism of Carbamate Formation from CO ₂ (aq), Carbonate Species, and Monoethanolamine in Aqueous Solution
journal, April 2009

Capture and Release of CO ₂ in Monoethanolamine Aqueous Solutions: New Insights from First-Principles Reaction Dynamics
journal, June 2015

Techno-economic analysis of natural gas combined cycles with post-combustion CO2 absorption, including a detailed evaluation of the development potential
journal, October 2007

Structure and activity relationships for amine-based CO2 absorbents-II
journal, February 2009

Improved Solvent Formulations for Efficient CO₂ Absorption and Low-Temperature Desorption
journal, July 2012

Two-Dimensional Infrared Correlation Spectroscopy and Principal Component Analysis on the Carbonation of Sterically Hindered Alkanolamines
journal, July 2012

CO ₂ Absorption and Desorption in an Aqueous Solution of Heavily Hindered Alkanolamine: Structural Elucidation of CO ₂ -Containing Species
journal, March 2014

Isolation and Structural Characterization of Bicarbonate and Carbonate Species Formed During CO2 Absorption/Desorption By a Hindered Alkanolamine
journal, January 2014

Steric hindrance-induced zwitterionic carbonates from alkanolamines and CO2: highly efficient CO2 absorbents
journal, January 2011

Novel non-aqueous amine solvents for reversible CO2 capture
journal, January 2014

Efficient CO₂ absorption and low temperature desorption with non-aqueous solvents based on 2-amino-2-methyl-1-propanol (AMP)
journal, August 2013

A New Class of Single-Component Absorbents for Reversible Carbon Dioxide Capture under Mild Conditions
journal, November 2014

CO₂ -Selective Absorbents in Air: Reverse Lipid Bilayer Structure Forming Neutral Carbamic Acid in Water without Hydration
journal, March 2017

CO ₂ Capture Using Solutions of Alkanolamines and Aminosilicones
journal, March 2012

Aminosilicone Solvents for CO₂ Capture
journal, August 2010

Amino Disiloxanes for CO ₂ Capture
journal, April 2011

One-component, switchable ionic liquids derived from siloxylated amines
journal, January 2009

Single component, reversible ionic liquids for energy applications
journal, June 2010

Reversible ionic liquids designed for facile separations
journal, July 2010

Water-Lean Solvents for Post-Combustion CO ₂ Capture: Fundamentals, Uncertainties, Opportunities, and Outlook
journal, May 2017

Improving the regeneration of CO2-binding organic liquids with a polarity change
journal, January 2013

Bench-Scale Testing and Process Performance Projections of CO ₂ Capture by CO ₂ –Binding Organic Liquids (CO ₂ BOLs) with and without Polarity-Swing-Assisted Regeneration
journal, February 2016

Effects of Bonding Types and Functional Groups on CO ₂ Capture using Novel Multiphase Systems of Liquid-like Nanoparticle Organic Hybrid Materials
journal, August 2011

State-of-the-Art of CO ₂ Capture with Ionic Liquids
journal, June 2012

Phase-Change Aminopyridines as Carbon Dioxide Capture Solvents
journal, June 2017

CO₂ Capture Using Phase-Changing Sorbents
journal, March 2012

A reversible zwitterionic SO₂-binding organic liquid
journal, January 2010

Reinventing Design Principles for Developing Low-Viscosity Carbon Dioxide-Binding Organic Liquids for Flue Gas Clean Up
journal, January 2017

Dynamic Acid/Base Equilibrium in Single Component Switchable Ionic Liquids and Consequences on Viscosity
journal, April 2016

Structure–property reduced order model for viscosity prediction in single-component CO ₂ -binding organic liquids
journal, January 2016

A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions
journal, November 2006

Quantum Mechanical Continuum Solvation Models
journal, August 2005

GROMACS: Fast, flexible, and free
journal, January 2005

Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids
journal, January 1996

Time-Correlation Functions and Transport Coefficients in Statistical Mechanics
journal, October 1965

Automated gas burette system for evolved hydrogen measurements
journal, August 2008

Measuring the Absorption Rate of CO ₂ in Nonaqueous CO ₂ -Binding Organic Liquid Solvents with a Wetted-Wall Apparatus
journal, September 2015

Reversible Ionic Liquid Stabilized Carbamic Acids: A Pathway Toward Enhanced CO₂ Capture
journal, August 2013

Determining the shear viscosity of model liquids from molecular dynamics simulations
journal, January 2002

Low viscosity alkanolguanidine and alkanolamidine liquids for CO ₂ capture
journal, January 2013

Measuring CO ₂ and N ₂ O Mass Transfer into GAP-1 CO ₂ –Capture Solvents at Varied Water Loadings
journal, April 2017

Thermodynamic analysis of CO2 capture solvents
journal, November 2013

Some examples of the contribution of applied thermodynamics to Post-Combustion CO2-Capture technology
journal, January 2014

Secondary Amine Functional Disiloxanes as CO ₂ Sorbents
journal, April 2014

Non-Aqueous Solvent (NAS) CO2 Capture Process
journal, January 2014

Ether-functionalization of monoethanolamine (MEA) for reversible CO ₂ capture under solvent-free conditions with high-capacity and low-viscosity
journal, January 2020

Development of High‐Capacity and Water‐Lean CO ₂ Absorbents by a Concise Molecular Design Strategy through Viscosity Control
journal, November 2019

Efficient non-aqueous solvent formed by 2-piperidineethanol and ethylene glycol for CO ₂ absorption
journal, January 2019

Xe⋯chalcogen aerogen bond. Effect of substituents and size of chalcogen atom
journal, January 2020