David B. Graves
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View article: A neural master equation framework for multiscale modeling of molecular processes: application to atomic-scale plasma processes
A neural master equation framework for multiscale modeling of molecular processes: application to atomic-scale plasma processes Open
Plasma-surface interactions (PSI) play a crucial role in microelectronics fabrication; however, their multiscale nature and array of complex, often unknown interactions make computational modeling of PSIs extremely difficult. To this end, …
View article: Size-dependent second-order-like phase transitions in Fe nanocluster melting from low-temperature structural isomerization
Size-dependent second-order-like phase transitions in Fe nanocluster melting from low-temperature structural isomerization Open
In this work, the melting phase transitions of Fen nanoclusters with 10 ≤ n ≤ 100 atoms are investigated using classical many-body molecular dynamics simulations. For many cluster sizes, surface melting occurs at much lower temperatures th…
View article: The importance of accounting for the Tolman correction to surface tension for nucleation and growth modeling of Fe clusters
The importance of accounting for the Tolman correction to surface tension for nucleation and growth modeling of Fe clusters Open
Gibbs free energies of clusters are required for predictive modeling of cluster growth during condensation of a cooling vapor. Here, we present a straightforward method of calculating free energies of cluster formation using the data from …
View article: Deep potential molecular dynamics simulations of low-temperature plasma-surface interactions
Deep potential molecular dynamics simulations of low-temperature plasma-surface interactions Open
Machine learning approaches to potential generation for molecular dynamics (MD) simulations of low-temperature plasma-surface interactions could greatly extend the range of chemical systems that can be modeled. Empirical potentials are dif…
View article: Impacts of Alternative Operations and Renewable Energy Deployment on Columbia River Hydropower
Impacts of Alternative Operations and Renewable Energy Deployment on Columbia River Hydropower Open
The Columbia River Treaty Tribes in the Pacific Northwest - the Nez Perce, Umatilla, Warm Springs, and Yakama - hold treaty-reserved fishing rights for the Columbia River, one of the world's most productive salmon rivers and a critical res…
View article: Enhancing nitrogen fixation efficiency in glow-like discharge by reducing cathode-fall voltage
Enhancing nitrogen fixation efficiency in glow-like discharge by reducing cathode-fall voltage Open
In plasma nitrogen fixation devices, discharge electrodes are crucial yet susceptible to oxidation and corrosion due to plasma’s high temperatures and oxygen content, which could alter discharge modes. This research evaluates the impact of…
View article: Atomic scale etching of diamond: insights from molecular dynamics simulations
Atomic scale etching of diamond: insights from molecular dynamics simulations Open
Diamond is a promising material for multiple applications in quantum information processing and sensing as well as applications in microelectronics. However, diamond devices can be limited by surface defects that compromise charge stabilit…
View article: Size-dependent second-order-like phase transitions in Fe nanocluster melting from low-temperature structural isomerization
Size-dependent second-order-like phase transitions in Fe nanocluster melting from low-temperature structural isomerization Open
In this work, the melting phase transitions of $Fe_{n}$ nanoclusters with $10 \leq n \leq 100$ atoms are investigated using classical many-body molecular dynamics simulations. For many cluster sizes, surface melting occurs at much lower te…
View article: Gibbs free energies of Fe clusters can be approximated by Tolman correction to accurately model cluster nucleation and growth
Gibbs free energies of Fe clusters can be approximated by Tolman correction to accurately model cluster nucleation and growth Open
Accurate Gibbs free energies of Fe clusters are required for predictive modeling of Fe cluster growth during condensation of a cooling vapor. We present a straightforward method of calculating free energies of cluster formation using the d…
View article: A transient site balance model for atomic layer etching
A transient site balance model for atomic layer etching Open
We present a transient site balance model of plasma-assisted atomic layer etching of silicon (Si) with alternating exposure to chlorine gas (Cl 2 ) and argon ions (Ar + ). Molecular dynamics (MD) simulation results are used to provide para…
View article: High-accuracy method for modeling nucleation and growth of particles
High-accuracy method for modeling nucleation and growth of particles Open
State-of-the-art numerical models describing the kinetics of aerosol particle nucleation and growth from a cooling vapor primarily use a nodal method, in which particles that are smaller than the critical size are omitted from consideratio…
View article: Reactor wall effects in Si–Cl2–Ar atomic layer etching
Reactor wall effects in Si–Cl2–Ar atomic layer etching Open
This work complements our previous manuscript [J. Vac. Sci. Technol. A41, 062602 (2023)] where predictions from molecular dynamics (MD) simulations of silicon–chlorine–argon (Si–Cl2–Ar) atomic layer etching (ALE) are compared to experiment…
View article: Science challenges and research opportunities for plasma applications in microelectronics
Science challenges and research opportunities for plasma applications in microelectronics Open
Low-temperature plasmas (LTPs) are essential to manufacturing devices in the semiconductor industry, from creating extreme ultraviolet photons used in the most advanced lithography to thin film etching, deposition, and surface modification…
View article: An examination of the performance of molecular dynamics force fields: Silicon and silicon dioxide reactive ion etching
An examination of the performance of molecular dynamics force fields: Silicon and silicon dioxide reactive ion etching Open
Classical molecular dynamics (MD) simulations of plasma-surface interactions were performed of physical sputtering and reactive ion etching (RIE), with predictions based on several force fields. In this paper, we focus mainly on SiO2 but i…
View article: Numerical Method for Modeling Nucleation and Growth of Particles that Prevents Numerical Diffusion
Numerical Method for Modeling Nucleation and Growth of Particles that Prevents Numerical Diffusion Open
State-of-the-art models for aerosol particle nucleation and growth from a cooling vapor primarily use a nodal method to numerically solve particle growth kinetics. In this method, particles that are smaller than the critical size are omitt…
View article: Compact and accurate chemical mechanism for methane pyrolysis with PAH growth
Compact and accurate chemical mechanism for methane pyrolysis with PAH growth Open
View article: Dynamics of plasma atomic layer etching: Molecular dynamics simulations and optical emission spectroscopy
Dynamics of plasma atomic layer etching: Molecular dynamics simulations and optical emission spectroscopy Open
Atomic layer etching is intrinsically dynamic as it involves sequential and repeated exposures of a surface to be etched with different species at different energies. The composition and structure of the near surface region change in both …
View article: Compact and accurate chemical mechanism for methane pyrolysis with PAH growth
Compact and accurate chemical mechanism for methane pyrolysis with PAH growth Open
A reliable and compact chemical mechanism of gas-phase methane pyrolysis leading to formation of large polycyclic aromatic hydrocarbon (PAH) molecules has been developed. This model is designed for studies of carbon nanostructure synthesis…
View article: Nitrogen fixation as NO<sub><i>x</i></sub> using air plasma coupled with heterogeneous catalysis at atmospheric pressure
Nitrogen fixation as NO<sub><i>x</i></sub> using air plasma coupled with heterogeneous catalysis at atmospheric pressure Open
This study presents insights into the use of activated catalysts to improve the energy efficiency of production in atmospheric pressure air plasma. The introduction of catalysts in the direct current glow discharge system reduces the energ…
View article: Near-surface damage and mixing in Si-Cl2-Ar atomic layer etching processes: Insights from molecular dynamics simulations
Near-surface damage and mixing in Si-Cl2-Ar atomic layer etching processes: Insights from molecular dynamics simulations Open
Silicon-chlorine-argon (Si-Cl2-Ar) atomic layer etching (ALE) is simulated using classical molecular dynamics (MD). The simulations provide a detailed view into the near-surface region during ALE processing. Bombardment of Ar+ ions creates…
View article: Data from Toll-Like Receptor 9 Mediates CpG Oligonucleotide–Induced Cellular Invasion
Data from Toll-Like Receptor 9 Mediates CpG Oligonucleotide–Induced Cellular Invasion Open
Toll-like receptor 9 (TLR9) belongs to the innate immune system and recognizes microbial and vertebrate DNA. We showed previously that treatment with the TLR9-agonistic ODN M362 (a CpG sequence containing oligonucleotide) induces matrix me…
View article: Supplementary Figure S1 from Toll-Like Receptor 9 Mediates CpG Oligonucleotide–Induced Cellular Invasion
Supplementary Figure S1 from Toll-Like Receptor 9 Mediates CpG Oligonucleotide–Induced Cellular Invasion Open
Supplementary Figure S1 from Toll-Like Receptor 9 Mediates CpG Oligonucleotide–Induced Cellular Invasion
View article: Supplementary Figure S1 from Toll-Like Receptor 9 Mediates CpG Oligonucleotide–Induced Cellular Invasion
Supplementary Figure S1 from Toll-Like Receptor 9 Mediates CpG Oligonucleotide–Induced Cellular Invasion Open
Supplementary Figure S1 from Toll-Like Receptor 9 Mediates CpG Oligonucleotide–Induced Cellular Invasion
View article: Data from Toll-Like Receptor 9 Mediates CpG Oligonucleotide–Induced Cellular Invasion
Data from Toll-Like Receptor 9 Mediates CpG Oligonucleotide–Induced Cellular Invasion Open
Toll-like receptor 9 (TLR9) belongs to the innate immune system and recognizes microbial and vertebrate DNA. We showed previously that treatment with the TLR9-agonistic ODN M362 (a CpG sequence containing oligonucleotide) induces matrix me…
View article: Modification of a force field for molecular dynamics simulations of silicon etching by chlorine atoms
Modification of a force field for molecular dynamics simulations of silicon etching by chlorine atoms Open
A modified classical molecular dynamics (MD) force field is presented for the interaction between silicon (Si) and chlorine (Cl). The original version of the force field is shown to significantly overestimate the probability of Si etching …
View article: The 2022 Plasma Roadmap: low temperature plasma science and technology
The 2022 Plasma Roadmap: low temperature plasma science and technology Open
The 2022 Roadmap is the next update in the series of Plasma Roadmaps published by Journal of Physics D with the intent to identify important outstanding challenges in the field of low-temperature plasma (LTP) physics and technology. The fo…
View article: Molecular dynamics study of silicon atomic layer etching by chlorine gas and argon ions
Molecular dynamics study of silicon atomic layer etching by chlorine gas and argon ions Open
Classical molecular dynamics (MD) is used to simulate atomic layer etching processes of silicon by alternating exposure to chlorine gas and argon ions. In order to validate our model, a rigorous comparison is done with ion beam experiments…
View article: DOE Plasma Science Center - Predictive Control of Plasma Kinetics: Multi-Phase and Bounded Systems (Final Report DE-SC0001939)
DOE Plasma Science Center - Predictive Control of Plasma Kinetics: Multi-Phase and Bounded Systems (Final Report DE-SC0001939) Open
Low temperature plasmas (LTPs) are the plasmas of electron-volt (eV) physics and eV technologies. LTPs have characteristic electron temperatures of a few eV and fractional ionizations that are typically small. Since LTPs have electron temp…
View article: Perspectives on Machine Learning-Assisted Plasma Medicine: Toward Automated Plasma Treatment
Perspectives on Machine Learning-Assisted Plasma Medicine: Toward Automated Plasma Treatment Open
Cold atmospheric plasmas (CAPs) have shown great promise for medical applications through their synergistic chemical, electrical, and thermal effects, which can induce therapeutic outcomes. However, safe and reproducible plasma treatment o…
View article: Enterococci Contamination on Edisto Island, South Carolina: Frequency, Sources of Contamination, and Prospects on How to Improve Water Quality
Enterococci Contamination on Edisto Island, South Carolina: Frequency, Sources of Contamination, and Prospects on How to Improve Water Quality Open
Beach monitoring samples were collected from 18 (14 currently in use) locations on Edisto Island, South Carolina, from 2000 to 2016 to assess patterns of water quality violations (contraventions) indicated by the presence of multiple Enter…