Jove
Visualize
Contact Us
JoVE
x logofacebook logolinkedin logoyoutube logo
ABOUT JoVE
OverviewLeadershipBlogJoVE Help Center
AUTHORS
Publishing ProcessEditorial BoardScope & PoliciesPeer ReviewFAQSubmit
LIBRARIANS
TestimonialsSubscriptionsAccessResourcesLibrary Advisory BoardFAQ
RESEARCH
JoVE JournalMethods CollectionsJoVE Encyclopedia of ExperimentsArchive
EDUCATION
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab ManualFaculty Resource CenterFaculty Site
Terms & Conditions of Use
Privacy Policy
Policies

Related Concept Videos

Polyprotic Acids03:38

Polyprotic Acids

Acids are classified by the number of protons per molecule that they can give up in a reaction. Acids such as HCl, HNO3, and HCN that contain one ionizable hydrogen atom in each molecule are called monoprotic acids. Their reactions with water are:
Standard Enthalpy of Formation02:37

Standard Enthalpy of Formation

Enthalpy changes are typically tabulated for reactions in which both the reactants and products are at the same conditions. A standard state is a commonly accepted set of conditions used as a reference point for the determination of properties under other different conditions. For chemists, the IUPAC standard state refers to materials under a pressure of 1 bar and solutions at 1 M and does not specify a temperature. Many thermochemical tables list values with a standard state of 1 atm. Because...
Carbon Dioxide Transport in the Blood01:19

Carbon Dioxide Transport in the Blood

Carbon dioxide (CO2) transport in the blood is critical to human physiology. On average, our body cells produce around 200 mL of CO2 per minute, precisely the quantity expelled by the lungs. This process involves the transportation of CO2 from the tissue cells to the lungs in three primary forms.
Forms of CO2 Transport
1. Dissolved in plasma: A small percentage (7-10%) of CO2 is transported and dissolved directly in the plasma.
2. Carbaminohemoglobin: Just over 20% of CO2 is chemically bound to...
Formation of Complex Ions03:45

Formation of Complex Ions

A type of Lewis acid-base chemistry involves the formation of a complex ion (or a coordination complex) comprising a central atom, typically a transition metal cation, surrounded by ions or molecules called ligands. These ligands can be neutral molecules like H2O or NH3, or ions such as CN− or OH−. Often, the ligands act as Lewis bases, donating a pair of electrons to the central atom. These types of Lewis acid-base reactions are examples of a broad subdiscipline called coordination...
Bicarbonate-Carbonic Acid Buffer01:22

Bicarbonate-Carbonic Acid Buffer

The carbonic acid-bicarbonate buffer system is critical for maintaining the body's pH balance. It operates on the equilibrium:
Phase Diagrams02:39

Phase Diagrams

A phase diagram combines plots of pressure versus temperature for the liquid-gas, solid-liquid, and solid-gas phase-transition equilibria of a substance. These diagrams indicate the physical states that exist under specific conditions of pressure and temperature and also provide the pressure dependence of the phase-transition temperatures (melting points, sublimation points, boiling points). Regions or areas labeled solid, liquid, and gas represent single phases, while lines or curves represent...

You might also read

Related Articles

Articles linked to this work by shared authors, journal, and citation graph.

Sort by
Same author

From illumination to prediction: a kinetic model for photoredox catalytic activity.

Physical chemistry chemical physics : PCCP·2026
Same author

Donor-Acceptor-Substituted 5-Azaazulenes.

The Journal of organic chemistry·2025
Same author

Versatile Palladium-Catalyzed C-H Arylation of Fluoroarenes with 2-Chloropyridine Derivatives.

Chemistry (Weinheim an der Bergstrasse, Germany)·2025
Same author

Acidity Controlled Formal Nucleophilic Substitution of Hydrofluoroolefin-Based Iodonium Salt with O-nucleophiles: Synthetic Application and Mechanistic Study.

Chemistry (Weinheim an der Bergstrasse, Germany)·2025
Same author

Structure-Atropisomer Stability Relationship in Selective MCL-1 Inhibitors.

ChemMedChem·2025
Same author

Utilization of desilication products as efficient adsorbents for the removal of basic fuchsine.

Journal of hazardous materials·2024

Related Experiment Video

Updated: May 27, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
10:52

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

HCO3(-) formation from CO2 at high pH: ab initio molecular dynamics study.

András Stirling1

  • 1Chemical Research Center of the Hungarian Academy of Sciences, Budapest, Hungary. stirling@chemres.hu

The Journal of Physical Chemistry. B
|November 8, 2011
PubMed
Summary

This study reveals that the forward reaction barrier for carbon dioxide (CO2) dissolution in water at high pH is mainly due to hydration and entropy. The reverse reaction barrier is primarily enthalpic, involving C-O bond rupture.

More Related Videos

In situ FTIR Spectroscopy as a Tool for Investigation of Gas/Solid Interaction: Water-Enhanced CO2 Adsorption in UiO-66 Metal-Organic Framework
11:38

In situ FTIR Spectroscopy as a Tool for Investigation of Gas/Solid Interaction: Water-Enhanced CO2 Adsorption in UiO-66 Metal-Organic Framework

Published on: February 1, 2020

High-pressure Sapphire Cell for Phase Equilibria Measurements of CO2/Organic/Water Systems
05:46

High-pressure Sapphire Cell for Phase Equilibria Measurements of CO2/Organic/Water Systems

Published on: January 24, 2014

Related Experiment Videos

Last Updated: May 27, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
10:52

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

In situ FTIR Spectroscopy as a Tool for Investigation of Gas/Solid Interaction: Water-Enhanced CO2 Adsorption in UiO-66 Metal-Organic Framework
11:38

In situ FTIR Spectroscopy as a Tool for Investigation of Gas/Solid Interaction: Water-Enhanced CO2 Adsorption in UiO-66 Metal-Organic Framework

Published on: February 1, 2020

High-pressure Sapphire Cell for Phase Equilibria Measurements of CO2/Organic/Water Systems
05:46

High-pressure Sapphire Cell for Phase Equilibria Measurements of CO2/Organic/Water Systems

Published on: January 24, 2014

Area of Science:

  • Chemistry
  • Physical Chemistry
  • Computational Chemistry

Background:

  • Understanding carbon dioxide (CO2) dissolution in water is crucial for carbon capture and storage technologies.
  • High pH conditions significantly influence the speciation and reactivity of dissolved CO2, primarily forming bicarbonate (HCO3(-)).
  • Molecular-level insights into the reaction mechanisms and energy barriers are essential for optimizing industrial processes.

Purpose of the Study:

  • To investigate the molecular mechanisms and free energy barriers governing the forward (CO2 + OH(-) --> HCO3(-)) and reverse (HCO3(-) --> CO2 + OH(-)) reactions of CO2 dissolution in water at high pH.
  • To elucidate the role of solvation and molecular dynamics in these transformations.
  • To provide detailed mechanistic insights at the atomic level.

Main Methods:

  • Ab initio molecular dynamics (AIMD) simulations were employed to study the reaction pathways.
  • Metadynamics techniques were utilized to overcome energy barriers and explore the free energy landscape.
  • Analysis of structural motifs and bond dynamics during the reaction was performed.

Main Results:

  • The forward reaction (bicarbonate formation) exhibits a free energy barrier predominantly related to hydration and entropic factors.
  • Key steps in the forward mechanism include hydroxyl ion diffusion, desolvation, and concerted C-O bond formation with CO2 bending.
  • The reverse reaction (bicarbonate decomposition) is characterized by an enthalpic barrier arising from the rupture of the C-O(H) bond.

Conclusions:

  • The free energy barrier for bicarbonate formation is strongly influenced by solvation effects.
  • Detailed molecular-level mechanisms for both forward and reverse reactions have been elucidated.
  • These findings contribute to a deeper understanding of CO2 reactivity in aqueous solutions, relevant for geochemical and industrial applications.