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

Solvating Effects02:12

Solvating Effects

An understanding of the solvating effect helps rationalize the relation between solvation and acidity of the compound. In addition, this also explains the relative stability of conjugate bases for compounds with different pKa values. This lesson details, in-depth, the principle of solvating effects. The strength of an acid and the stability of its corresponding conjugate base are determined using pKa values. This observed relationship is a consequence of solvation, which is the interaction...
Leveling Effect and Non-Aqueous Acid-Base Solutions02:11

Leveling Effect and Non-Aqueous Acid-Base Solutions

This lesson defines the leveling effect in acidic and basic solutions and its role in aqueous and non-aqueous solutions. It is essential to understand the competing nature of various species in a chemical system.
The Leveling Effect of a Solvent
A generic acid (HA) reacts with the generic base (B-) to yield the corresponding conjugate base (A-) and conjugate acid (HB):
Preparation of Alcohols via Addition Reactions02:15

Preparation of Alcohols via Addition Reactions

Overview
The acid-catalyzed addition of water to the double bond of alkenes is a large-scale industrial method used to synthesize low-molecular-weight alcohols. An acidic atmosphere is required to allow the hydrogen in the water molecule to act as an electrophile and attack the double bond in an alkene. The addition of a proton to the double bond creates a carbocation intermediate. The proton preferentially bonds to the less substituted end of the double bond to create a more stable carbocation...
Entropy and Solvation02:05

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 ≥ 15); an...
Comparing Intermolecular Forces: Melting Point, Boiling Point, and Miscibility02:34

Comparing Intermolecular Forces: Melting Point, Boiling Point, and Miscibility

Intermolecular forces are attractive forces that exist between molecules. They dictate several bulk properties, such as melting points, boiling points, and solubilities (miscibilities) of substances. Molar mass, molecular shape, and polarity affect the strength of different intermolecular forces, which influence the magnitude of physical properties across a family of molecules.
Temporary attractive forces like dispersion are present in all molecules, whether they are polar or nonpolar. They...
Titration in Nonaqueous Solvents01:16

Titration in Nonaqueous Solvents

Most acid-base titrations are performed in an aqueous medium. In aqueous titrations, water competes with weaker acids or bases for proton donation or acceptance, leading to ambiguous endpoints in the titration curve. Water also affects the partial ionization of weak acids or bases. For example, water accepts a proton from acetic acid to form hydronium and acetate ions. The hydronium ion formed is a stronger acid than acetic acid, and the acetate ion is a stronger base than water. As a result,...

You might also read

Related Articles

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

Sort by
Same author

Charge Transfer Interaction between <i>Ab Initio</i> and Effective Fragment Potential Molecules.

Journal of chemical theory and computation·2026
Same author

Consensus Guidelines for Therapeutic Drug Monitoring in Neuropsychopharmacology: Update 2026 - Pharmacokinetic, pharmacogenetic and clinical aspects.

Pharmacopsychiatry·2026
Same author

Electron repulsion integral evaluation over f-type functions on GPUs via OpenMP offloading.

The Journal of chemical physics·2026
Same author

Hierarchical Truncations for Many-Body Expansion Potentials.

Journal of chemical theory and computation·2026
Same author

Speeding Up Hartree-Fock in JuliaChem with Density Fitting.

Journal of chemical theory and computation·2026
Same author

Multiscale Modeling of Transport-Mediated Catalytic Reactions in Linear Nanopores: PNB Conversion in MSN.

Journal of chemical theory and computation·2026

Related Experiment Video

Updated: Jul 20, 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

Methanol-water mixtures: a microsolvation study using the effective fragment potential method.

Ivana Adamovic1, Mark S Gordon

  • 1Department of Physiology, Harvard School of Public Health, Boston, Massachusetts 02115, USA.

The Journal of Physical Chemistry. A
|August 25, 2006
PubMed
Summary

Methanol-water mixtures show incomplete molecular mixing. Low-energy clusters retain their original structures, indicating limited microsolvation in these (MeOH/H2O)n systems.

More Related Videos

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
12:11

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

Probing the Structure and Dynamics of Interfacial Water with Scanning Tunneling Microscopy and Spectroscopy
10:28

Probing the Structure and Dynamics of Interfacial Water with Scanning Tunneling Microscopy and Spectroscopy

Published on: May 27, 2018

Related Experiment Videos

Last Updated: Jul 20, 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

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
12:11

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

Probing the Structure and Dynamics of Interfacial Water with Scanning Tunneling Microscopy and Spectroscopy
10:28

Probing the Structure and Dynamics of Interfacial Water with Scanning Tunneling Microscopy and Spectroscopy

Published on: May 27, 2018

Area of Science:

  • Physical Chemistry
  • Computational Chemistry
  • Molecular Dynamics

Background:

  • Understanding molecular interactions is crucial for chemical processes.
  • Methanol-water mixtures are common in various industrial and natural systems.
  • The microsolvation behavior of mixed clusters is not fully understood.

Purpose of the Study:

  • To investigate the formation process of methanol-water clusters ((MeOH/H2O)n, n=2-8) at the molecular level.
  • To determine the global minimum structures of these mixed clusters.
  • To analyze the mixing behavior and microsolvation within these systems.

Main Methods:

  • General Effective Fragment Potential (EFP2) method for accurate energy calculations.
  • Second-order perturbation theory (MP2) for electronic structure analysis.
  • Extensive Monte Carlo/simulated annealing global optimizations for structure determination.

Main Results:

  • Global minimum structures were located for (MeOH/H2O)n clusters (n=2-8).
  • Incomplete mixing was observed at the molecular level for all cluster sizes.
  • Low-energy clusters predominantly retain the initial structures of methanol and water.

Conclusions:

  • Methanol and water molecules exhibit limited miscibility at the cluster level.
  • The observed structural retention suggests preferential self-association within the mixed clusters.
  • These findings provide insights into the microsolvation dynamics of binary mixtures.