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Updated: Jan 19, 2026

Accelerated Solvent Extraction of Total Lipid from Sediments

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Published on: April 30, 2023

Accelerating the Calculation of Solute-Solvent Interaction Energies through Systematic Molecular Fragmentation.

Michael A Collins¹, Junming Ho²

¹Research School of Chemistry , Australian National University , Canberra , ACT 2601 , Australia.

The Journal of Physical Chemistry. A

|September 12, 2019

Summary

Systematic molecular fragmentation by annihilation (SMFA) estimates solute-solvent binding energy in large water clusters. This computational method is feasible for calculating solvation effects on reaction free energies.

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Last Updated: Jan 19, 2026

Accelerated Solvent Extraction of Total Lipid from Sediments

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Published on: April 30, 2023

Calculating Standard Free Energy Changes

Calculating Standard Free Energy Changes

Calculating pH Changes in a Buffer Solution

Calculating pH Changes in a Buffer Solution

Area of Science:

Computational chemistry
Physical chemistry
Molecular interactions

Background:

Accurate calculation of solute-solvent interactions is crucial for understanding chemical processes.
Traditional methods can be computationally expensive for large systems.

Purpose of the Study:

To adapt the Systematic Molecular Fragmentation by Annihilation (SMFA) method for solute-solvent interaction energy calculations.
To assess the feasibility of SMFA for large water clusters and its application to solvation effects.

Main Methods:

Modification of the Systematic Molecular Fragmentation by Annihilation (SMFA) method.
Application to the NH3 + CH3Cl solute in water clusters up to 160 molecules.
Utilizing an appropriate level of electronic structure theory.

Main Results:

SMFA accurately estimates the average binding energy of the solute in large water clusters (chemical accuracy).
The computational time for SMFA is feasible for practical applications.
Demonstrated potential for estimating solvation contributions to free energies of activation and reaction.

Conclusions:

The modified SMFA method provides a computationally efficient and accurate approach for studying solute-solvent interactions.
SMFA is a viable tool for investigating solvation effects in complex chemical systems.
Ensemble averaging with SMFA enables the estimation of solvation's role in reaction energetics.