Search research articles

ABOUT JoVE

Overview Leadership Blog JoVE Help Center

AUTHORS

Publishing Process Editorial Board Scope & Policies Peer Review FAQ Submit

LIBRARIANS

Testimonials Subscriptions Access Resources Library Advisory Board FAQ

RESEARCH

JoVE Journal Methods Collections JoVE Encyclopedia of Experiments Archive

EDUCATION

JoVE Core JoVE Business JoVE Science Education JoVE Lab Manual Faculty Resource Center Faculty Site

Terms & Conditions of Use

Related Concept Videos

Chemical Equilibria: Systematic Approach to Equilibrium Calculations

Chemical Equilibria: Systematic Approach to Equilibrium Calculations

Equilibrium calculations for systems involving multiple equilibria are often complex. For example, to calculate the solubility of a sparingly soluble salt in an aqueous solution in the presence of a common ion, one must consider all the equilibria in this solution. Calculations for these systems can be complicated and tedious, so a systematic approach with a series of steps is often helpful. The process is detailed below.
The first step is to identify all the chemical reactions involved, The...

Solubility

Solubility

Solution, Solubility, and Solubility Equilibrium
A solution is a homogeneous mixture composed of a solvent, the major component, and a solute, the minor component. The physical state of a solution—solid, liquid, or gas—is typically the same as that of the solvent. Solute concentrations are often described with qualitative terms such as dilute (of relatively low concentration) and concentrated (of relatively high concentration).
In a solution, the solute particles (molecules,...

Solubility Equilibria

Solubility Equilibria

Solubility equilibria are established when the dissolution and precipitation of a solute species occur at equal rates. These equilibria underlie many natural and technological processes, ranging from tooth decay to water purification. An understanding of the factors affecting compound solubility is, therefore, essential to the effective management of these processes. This section applies previously introduced equilibrium concepts and tools to systems involving dissolution and precipitation.
The...

Entropy and Solvation

Entropy and Solvation

The process of surrounding a solute with solvent is called solvation. It involves evenly distributing the solute within the solvent. The rule of thumb for determining a solvent for a given compound is that like dissolves like. A good solvent has molecular characteristics similar to those of the compound to be dissolved. For example, polar solutions dissolve polar solutes, and apolar solvents dissolve apolar solutes. A polar solvent is a solvent that has a high dielectric constant (ϵ...

Uncertainty: Overview

Uncertainty: Overview

In analytical chemistry, we often perform repetitive measurements to detect and minimize inaccuracies caused by both determinate and indeterminate errors. Despite the cares we take, the presence of random errors means that repeated measurements almost never have exactly the same magnitude. The collective difference between these measurements - observed values - and the estimated or expected value is called uncertainty. Uncertainty is conventionally written after the estimated or expected value.

Solubility Equilibria: Overview

Solubility Equilibria: Overview

When a substance such as sodium chloride is added to water, it dissolves, forming an aqueous solution. The extent of dissolution is called solubility. The process of dissolution can exist in equilibrium, just like other chemical processes. Solubility equilibria are also called precipitation equilibria because the process of solubility can be reversible. The reverse of the solubility process is called precipitation.
Solubility is important in biological and environmental processes. A notable...

You might also read

Related Articles

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

Sort by

Same author

Development of Machine-Learned Interatomic Potentials to Predict Structure, Transport, and Reactivity in Platinum-Based Fuel Cells.

ACS omega·2026

Same author

Development and application of external electric fields for advanced polarizable force fields.

The Journal of chemical physics·2026

Same author

Broadband dielectric measurements of primary linear monohydroxy alcohols with microwave microfluidic spectroscopy.

The Journal of chemical physics·2026

Same author

A Comprehensive Benchmark Database of Per- and Polyfluoroalkyl Substance Properties from Quantum Mechanical Methods.

Journal of chemical information and modeling·2026

Same author

An Efficient Implementation of the ESM-RISM Method for Simulating Electrode/Electrolyte Interfaces.

Journal of chemical theory and computation·2026

Same author

Computational dielectric spectroscopy shows that water/methanol mixtures form hybrid hydrogen bonding networks.

The Journal of chemical physics·2026

Search research articles

Related Experiment Video

Updated: Nov 23, 2025

Unraveling Entropic Rate Acceleration Induced by Solvent Dynamics in Membrane Enzymes

Unraveling Entropic Rate Acceleration Induced by Solvent Dynamics in Membrane Enzymes

Published on: January 16, 2016

Quantifying Uncertainties in Solvation Procedures for Modeling Aqueous Phase Reaction Mechanisms.

Alex M Maldonado¹, Satoshi Hagiwara², Tae Hoon Choi¹

¹Department of Chemical and Petroleum Engineering, University of Pittsburgh, Pittsburgh, Pennsylvania 15261, United States.

The Journal of Physical Chemistry. A

|January 4, 2021

Summary

Computational quantum chemistry models for renewable energy catalysis face challenges with solvent effects. This study evaluates various solvent models for a CO2 reduction reaction, finding explicit solvent shells and hybrid functionals reduce errors in charge-separated states.

More Related Videos

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

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

Published on: April 12, 2019

Sedimentation Equilibrium of a Small Oligomer-forming Membrane Protein: Effect of Histidine Protonation on Pentameric Stability

Sedimentation Equilibrium of a Small Oligomer-forming Membrane Protein: Effect of Histidine Protonation on Pentameric Stability

Published on: April 2, 2015

Related Experiment Videos

Last Updated: Nov 23, 2025

Unraveling Entropic Rate Acceleration Induced by Solvent Dynamics in Membrane Enzymes

Unraveling Entropic Rate Acceleration Induced by Solvent Dynamics in Membrane Enzymes

Published on: January 16, 2016

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

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

Published on: April 12, 2019

Sedimentation Equilibrium of a Small Oligomer-forming Membrane Protein: Effect of Histidine Protonation on Pentameric Stability

Sedimentation Equilibrium of a Small Oligomer-forming Membrane Protein: Effect of Histidine Protonation on Pentameric Stability

Published on: April 2, 2015

Area of Science:

Computational quantum chemistry
Renewable energy catalysis
Solvation models

Background:

Accurate modeling of solvated reaction mechanisms is crucial for renewable energy catalysis.
Explicit solvent interactions and counterions significantly impact reaction pathways but are computationally expensive.
The performance of continuum solvent models for reaction mechanisms remains less understood.

Purpose of the Study:

To evaluate the performance of different solvent models in aqueous phase charge migrations relevant to renewable energy catalysis.
To assess the impact of explicit solvent shells and counterions on reaction energy profiles.
To identify and mitigate errors in modeling charge-separated states.

Main Methods:

Quantum mechanics/molecular mechanics (QM/MM) molecular dynamics simulations.
Evaluation of various continuum solvent models: PCM, CANDLE, COSMO-RS, ESM-RISM.
Analysis of static calculations with and without explicit solvent shells and counterions.
Utilized hybrid functionals to address self-interaction errors.

Main Results:

QM/MM simulations closely matched QM energy profiles for the CO2 reduction by NaBH4 reaction.
The Na+ counterion had a negligible effect on ensemble-averaged reaction pathways.
Static calculations with continuum solvent models showed significant variability, dependent on explicit solvent and counterion inclusion.
Self-interaction errors in gas-phase descriptions of charge-separated states were identified as a key source of variability.
Employing hybrid functionals and explicit solvent shells reduced these errors.

Conclusions:

Explicit solvent shells and advanced hybrid functionals are recommended for accurately modeling charge-separated states in solvation studies.
Careful consideration of solvation models is essential for reliable computational predictions in renewable energy catalysis.
The study provides guidance for future computational efforts in this field.