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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
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Simulating stochastic adsorption of diluted solute molecules at interfaces
1Department of Chemistry and Biochemistry, Nanoscale and Quantum Phenomena Institute, Ohio University, Athens, Ohio 45701, USA.
AIP Advances
|January 24, 2022
Summary
Monte Carlo simulations for adsorption kinetics can contain errors. This study introduces a correction method to improve the accuracy of single-molecule and ensemble surface adsorption simulations in dilute solutions.
Area of Science:
- Physical Chemistry
- Computational Chemistry
- Surface Science
Background:
- Adsorption kinetics are crucial in biological and chemical processes, including drug interactions and mass transport.
- Traditional methods and Monte Carlo simulations are used to study adsorption, but discrepancies exist.
Purpose of the Study:
- To identify the source of error in Monte Carlo simulations of adsorption kinetics.
- To develop and validate a correction method for adsorption rate calculations.
- To assess simulation accuracy in model systems like self-assembled monolayers and biosensors.
Main Methods:
- Utilizing Monte Carlo simulations with a fundamental time resolution.
- Reviewing traditional adsorption models and single-molecule simulation techniques.
- Implementing a correction factor by binning time steps for fractal diffusion.
Main Results:
- Monte Carlo simulations revealed an unexpected error in adsorption rate calculations compared to traditional methods.
- A correction method involving time step binning or a correction factor was introduced.
- Self-assembled monolayer (SAM) adsorption rates showed high condition-dependency and uncertainty.
- Biosensing systems demonstrated relatively accurate adsorption rate simulations.
Conclusions:
- The accuracy of adsorption simulations depends on factors like concentration gradients near interfaces.
- The developed correction method enhances the reliability of adsorption kinetics studies.
- Understanding simulation limitations is key for accurate modeling of surface adsorption processes.
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