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Related Concept Videos

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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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Hydronium and hydroxide ions are present both in pure water and in all aqueous solutions, and their concentrations are inversely proportional as determined by the ion product of water (Kw). The concentrations of these ions in a solution are often critical determinants of the solution’s properties and the chemical behaviors of its other solutes. Two different solutions can differ in their hydronium or hydroxide ion concentrations by a million, billion, or even trillion times. A common means of...
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The pH of a salt solution is determined by its component anions and cations. Salts that contain pH-neutral anions and the hydronium ion-producing cations form a solution with a pH less than 7. For example, in ammonium nitrate (NH4NO3) solution, NO3− ions do not react with water whereas NH4+ ions produce the hydronium ions resulting in the acidic solution.  In contrast, salts that contain pH-neutral cations and the hydroxide ion-producing anions form a solution with a pH greater than...
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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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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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Simultaneous pH Measurement in Endocytic and Cytosolic Compartments in Living Cells using Confocal Microscopy
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A new method for reactive constant pH simulations.

Yan Levin1, Amin Bakhshandeh1

  • 1Instituto de Física, Universidade Federal do Rio Grande do Sul, Caixa Postal 15051, CEP 91501-970 Porto Alegre, RS, Brazil.

The Journal of Chemical Physics
|September 18, 2023
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Summary
This summary is machine-generated.

We developed a simulation method to calculate titration curves for charged systems. This method reveals that isolated systems can have significantly more deprotonated groups than connected systems at the same pH.

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Area of Science:

  • Physical Chemistry
  • Colloid Science
  • Computational Chemistry

Background:

  • Protonation/deprotonation reactions are crucial for charged systems like colloidal suspensions, polyelectrolytes, and proteins.
  • Accurate simulation of titration curves is essential for understanding their behavior.

Purpose of the Study:

  • To present a novel simulation method for calculating titration curves of systems with protonation/deprotonation reactions.
  • To enable simultaneous calculation of titration curves for both isolated (canonical ensemble) and reservoir-connected (semi-grand canonical ensemble) systems.
  • To incorporate electrostatic interactions using a new Ewald summation method accounting for Bethe and Donnan potentials.

Main Methods:

  • Developed a simulation method for titration curves.
  • Employed Ewald summation for electrostatic interactions, including Bethe and Donnan potentials.
  • Simulated systems in both canonical and semi-grand canonical ensembles.

Main Results:

  • The simulation method successfully calculates titration curves for various charged systems.
  • The Donnan potential significantly influences suspension pH.
  • Isolated systems with high nanoparticle volume fraction and low ionic strength showed up to 100% more deprotonated groups than reservoir-connected systems at the same pH.

Conclusions:

  • The new simulation approach provides accurate titration curves for complex charged systems.
  • Donnan potential effects are critical and can lead to counterintuitive results regarding deprotonation.
  • The findings highlight the importance of considering system isolation versus reservoir connection in simulations.