An Efficient Coupled Dipole Method for the Accurate Calculation of van der Waals Interactions at the Nanoscale

PHAHST (potentials with high accuracy, high speed, and transferability) intermolecular potential energy functions have been developed from first principles for H2, N2, the noble gases, and a metal–organic material, HKUST-1. The potentials are designed from the outset to be transferable to heterogeneous environments including porous materials, interfaces, and material simulations. This is accomplished by theoretically justified choices for all functional forms, parameters, and mixing rules, including explicit polarization in every environment and fitting to high quality electronic structure calculations using methods that are tractable for real systems. The models have been validated in neat systems by comparison to second virial coefficients and bulk pressure–density isotherms. For inhomogeneous applications, our main target, comparisons are presented to previously published experimental studies on the metal–organic material HKUST-1 including adsorption, isosteric heats of adsorption, binding site locations, and binding site energies. A systematic prescription is provided for developing compatible potentials for additional small molecules and materials. The resulting models are recommended for use in complex heterogeneous simulations where existing potentials may be inadequate.

show abstract

“…They can contribute ∼30% of interaction energies between nanostructures. 98 3.3. Gas Uptake Simulations.…”

Section: Resultsmentioning

confidence: 99%

“…These interaction energies are generally substantial and important even though they are typically neglected. They can contribute ∼30% of interaction energies between nanostructures …”

Section: Results and Discussionmentioning

confidence: 99%

Next-Generation Accurate, Transferable, and Polarizable Potentials for Material Simulations

Hogan

Space

2020

J. Chem. Theory Comput.

View full text Add to dashboard Cite

show abstract

Dispersion Adhesion Forces between Macroscopic Objects–Basic Concepts and Modelling Techniques: A Critical Review

Djafri¹,

Turki²

2019

Progress in Adhesion and Adhesives

View full text Add to dashboard Cite

AFM‐Based Hamaker Constant Determination with Blind Tip Reconstruction

Wetering

Bolten

et al. 2022

Adv Materials Technologies

View full text Add to dashboard Cite

Particle contamination of extreme ultraviolet (EUV) photomasks is one of the numerous challenges in nanoscale semiconductor fabrication, since it can lead to systematic device failures when disturbed patterns are projected repeatedly onto wafers during EUV exposure.Understanding adhesion of particle contamination is key in devising a strategy for cleaning of photomasks. In this work, particle contamination is treated as a particle-plane problem in which surface roughness and the interacting materials have major influences. For this purpose, we perform vacuum atomic force microscopy (AFM) contact measurements to quantify the van der Waals (vdW) forces between tip and sample. We introduce this as a vacuum AFM-based methodology that combines numerical Hamaker theory and Blind Tip Reconstruction (BTR).We have determined the Hamaker constants of 15×10 -20 J and 13×10 -20 J for the material systems of a silicon (Si) tip with both aluminum oxide (Al2O3) and native silicon dioxide (SiO2) on Si substrates, respectively. Our methodology allows an alternative, quick and low-cost approach to characterize the Hamaker constant within the right order of magnitude for any material combination.

show abstract

An Efficient Coupled Dipole Method for the Accurate Calculation of van der Waals Interactions at the Nanoscale

Cited by 5 publications

References 51 publications

Next-Generation Accurate, Transferable, and Polarizable Potentials for Material Simulations

Next-Generation Accurate, Transferable, and Polarizable Potentials for Material Simulations

Dispersion Adhesion Forces between Macroscopic Objects–Basic Concepts and Modelling Techniques: A Critical Review

AFM‐Based Hamaker Constant Determination with Blind Tip Reconstruction

Contact Info

Product

Resources

About