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Related Concept Videos

Extraction: Effects of pH00:53

Extraction: Effects of pH

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Consider a neutral form of an amine, B, with a partition coefficient, K, in a liquid mixture containing organic and aqueous phases. The pH of the aqueous phase affects the charge on acidic and basic solutes, and the charged form is usually more soluble in the aqueous phase. Suppose the conjugate acid form of the amine is soluble only in the aqueous phase while the base form is soluble in both phases. Then the distribution coefficient, D, can be given as the ratio of amine concentration in the...
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Polyprotic Acids03:38

Polyprotic Acids

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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:
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Calculating pH Changes in a Buffer Solution02:45

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A buffer can prevent a sudden drop or increase in the pH of a solution after the addition of a strong acid or base up to its buffering capacity; however, such addition of a strong acid or base does result in the slight pH change of the solution. The small pH change can be calculated by determining the resulting change in the concentration of buffer components, i.e., a weak acid and its conjugate base or vice versa. The concentrations obtained using these stoichiometric calculations can be used...
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Titration of Polyprotic Base with a Strong Acid01:18

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The titration of a polyprotic base such as sodium carbonate with a strong acid such as hydrochloric acid results in two equivalence points on the titration curve. At the first equivalence point, the carbonate ions in the base are completely converted to bicarbonate ions. The second equivalence point corresponds to the complete conversion of bicarbonate ions to carbonic acid, which dissociates into carbon dioxide and water. The region before the first equivalence point corresponds to the...
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Titration of a Strong Acid with a Strong Base01:23

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During the titration of a strong acid with a strong base, pH calculations are primarily based on the concentration of residual hydronium or hydroxide ions. Initially, a strong acid like hydrochloric acid fully dissociates, creating hydronium and chloride ions, resulting in a low pH. The addition of a strong base like sodium hydroxide alters the concentration of hydronium ions by neutralizing them. As more base is added, the pH gradually increases. At the equivalence point, all hydronium ions...
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Acid–Base Equilibria: Activity-Based Definition of pH01:10

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For an ideal solution, the pH is defined as the negative logarithm of the hydrogen ion concentration. For a non-ideal solution, an accurate measurement of the pH must consider the negative logarithm of the hydrogen ion activity rather than concentration. In such a solution, the pH can be more accurately defined as the negative logarithm of a product of the hydrogen ion concentration and its activity coefficient.
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Updated: Sep 25, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Constant pH Coarse-Grained Molecular Dynamics with Stochastic Charge Neutralization.

Alexander van Teijlingen1, Hamish W A Swanson1, King Hang Aaron Lau1

  • 1Department of Chemistry, University of Strathclyde, 295 Cathedral Street, Glasgow G1 1XL, United Kingdom.

The Journal of Physical Chemistry Letters
|April 29, 2022
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Summary
This summary is machine-generated.

This study introduces a new simulation method to accurately model pH effects in biochemical systems. The approach successfully reproduces experimental self-assembly behaviors, advancing computational biophysics.

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Area of Science:

  • Biochemistry
  • Computational Chemistry
  • Physical Chemistry

Background:

  • Biochemical systems exhibit significant pH dependence, crucial for their function.
  • Conventional simulation methods often neglect pH variations, limiting their accuracy.
  • Accurate modeling of pH effects is essential for understanding biological processes.

Purpose of the Study:

  • To develop and validate a simulation method that incorporates pH dependence in biochemical systems.
  • To enable artifact-free electrostatic calculations within the MARTINI force field.
  • To bridge the gap between computational simulations and experimental observations of pH-driven phenomena.

Main Methods:

  • Modified hybrid non-equilibrium molecular dynamics (MD)/Monte Carlo algorithm.
  • Inclusion of a stochastic charge neutralization method suitable for the MARTINI force field.
  • Application of artifact-free Ewald summation for electrostatic calculations.
  • Experimental oleic acid titrations for comparative analysis.

Main Results:

  • Successfully reproduced pH-dependent self-assembly and self-organization behaviors from literature.
  • Demonstrated the efficacy of the stochastic charge neutralization method.
  • Provided experimental data in a format directly comparable to computational results.

Conclusions:

  • The developed simulation method accurately captures pH-dependent phenomena in biochemical systems.
  • This advancement allows for more reliable computational studies of biological processes influenced by pH.
  • The study enhances the comparability of simulation and experimental data for pH-related research.