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Related Concept Videos

Adsorption Isotherms I01:29

Adsorption Isotherms I

Adsorption isotherms are mathematical models that describe how molecules in a gas or liquid phase interact with surfaces. Two of the most common isotherm models are the Langmuir and Freundlich isotherms, which relate to Type I monolayer chemisorption. The Langmuir model is based on four key assumptions:• Adsorption cannot exceed monolayer coverage.• All surface sites are equivalent.• Molecules adsorb only at vacant sites.• There are no interactions between adsorbed molecules.Consider the...
Adsorption Isotherms II01:25

Adsorption Isotherms II

Brunauer, Emmett, and Teller (BET) introduced a theory in 1938 that modified Langmuir's assumptions to explain multilayer physical adsorption. This theory is applicable to Type II isotherms and provides a more realistic picture of adsorption processes. The BET theory assumes a uniform solid surface with localized adsorption sites, where adsorption at one site doesn't affect adsorption at neighboring sites. This theory also allows for the possibility of additional molecules being adsorbed on top...
Adsorption of Gases on Solids01:28

Adsorption of Gases on Solids

Adsorption is a process where molecules, known as the adsorbates, accumulate on a surface, which is referred to as the adsorbent or substrate. Occurring at the solid-gas interface, this phenomenon is crucial in various scientific and industrial contexts. The reverse of adsorption is desorption.Two types of adsorptions exist: physical (physisorption) and chemical (chemisorption). Physisorption involves gas molecules held to the solid's surface by relatively weak intermolecular van der Waals...
Analyte Adsorption and Distribution01:09

Analyte Adsorption and Distribution

In certain chromatographic separations, solutes transfer between the mobile phase and the stationary phase via sorption, which typically refers to the process of adsorption. For many chromatographic systems, the sorption process often depends on the polarity of the compounds—an expression of the overall dipole moment within the molecule. During the separation process, there is competition between the solute and solvent for adsorption to the stationary phase. Highly polar compounds and solvents...
Ligand Binding Sites02:40

Ligand Binding Sites

Proteins are dynamic macromolecules that carry out a wide variety of essential processes; however, the activities of most proteins depend on their interactions with other molecules or ions, known as ligands.
Protein-ligand interactions are quite specific; even though numerous potential ligands surround a cellular protein at any given time, only a particular ligand can bind to that protein. Moreover, a ligand binds only to a dedicated area on the surface of the protein, known as the...
Ligand Binding Sites02:40

Ligand Binding Sites

Proteins are dynamic macromolecules that carry out a wide variety of essential processes; however, the activities of most proteins depend on their interactions with other molecules or ions, known as ligands.
Protein-ligand interactions are quite specific; even though numerous potential ligands surround a cellular protein at any given time, only a particular ligand can bind to that protein. Moreover, a ligand binds only to a dedicated area on the surface of the protein, known as the...

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Solution Functionalization of H/HO-Terminated Si(100) Surfaces with Aniline and Pyridine.

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Area-Selective Atomic Layer Deposition through Selective Passivation of SiO<sub>2</sub> with a SF<sub>6</sub>/H<sub>2</sub> Plasma.

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Investigation of the atomic layer etching mechanism for Al<sub>2</sub>O<sub>3</sub> using hexafluoroacetylacetone and H<sub>2</sub> plasma.

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Related Experiment Video

Updated: Jun 5, 2026

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

AdsorPy: A Python Package for Lattice-Based Random Sequential Adsorption Simulations.

Joost F W Maas1, Ilker Tezsevin1, Marc J M Merkx1

  • 1Eindhoven University of Technology, Eindhoven 5600 MB, The Netherlands.

Journal of Chemical Theory and Computation
|June 3, 2026
PubMed
Summary

Random sequential adsorption (RSA) simulations model molecular packing on surfaces for applications like area-selective atomic layer deposition (AS-ALD). The AdsorPy script quantifies packing properties, aiding material science decisions.

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Published on: April 11, 2020

Area of Science:

  • Computational material science
  • Surface science
  • Nanotechnology

Background:

  • Atomic layer deposition (ALD) and area-selective ALD (AS-ALD) are crucial for semiconductor manufacturing.
  • Molecular packing density and arrangement critically influence ALD growth rate and selectivity.
  • Understanding surface adsorption is key to optimizing nanoelectronic fabrication.

Purpose of the Study:

  • To introduce the AdsorPy script for performing lattice-based random sequential adsorption (RSA) simulations.
  • To provide quantitative insights into molecular packing properties on 2D crystalline lattices.
  • To facilitate informed decision-making in material science, particularly for AS-ALD processes.

Main Methods:

  • Utilizing lattice-based random sequential adsorption (RSA) simulations.
  • Representing molecules by their 2D footprints for simulation.
  • Integrating with other computational methods like density functional theory.

Main Results:

  • The AdsorPy script provides quantitative data on molecular packing density and arrangement.
  • Demonstrated various case scenarios matching experimental conditions, including different dosing schemes.
  • Enabled informed selection of inhibitor species for AS-ALD.

Conclusions:

  • Lattice-based RSA simulations, as implemented in AdsorPy, are valuable for studying surface adsorption.
  • The script enhances the integration of computational methods in material science.
  • AdsorPy aids in optimizing AS-ALD processes for nanoelectronics.