Nir Goldman
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View article: Atmospheric survivability of amino acids produced in the cryovolcanic regions of Titan
Atmospheric survivability of amino acids produced in the cryovolcanic regions of Titan Open
IntroductionTitan’s cryovolcanism may extrude, onto its surface, water-ammonia cryolavas [1]. Once flowing on the surface, these water-ammonia solutions can hydrolyze Titan’s organic aerosols to produce amino acids [2]. This is most likely…
View article: Recent Developments in DFTB+, a Software Package for Efficient Atomistic Quantum Mechanical Simulations
Recent Developments in DFTB+, a Software Package for Efficient Atomistic Quantum Mechanical Simulations Open
DFTB+ is a flexible, open-source software package developed by its community, designed for fast and efficient atomistic quantum mechanical simulations. It employs various methods that approximate density functional theory (DFT), such as de…
View article: Electronic and Geometric Contributors to Hydrogen Binding in Uranium Oxide Grain Boundaries
Electronic and Geometric Contributors to Hydrogen Binding in Uranium Oxide Grain Boundaries Open
Hydrogen induced corrosion of uranium, which leads to the formation of toxic and pyrophoric UH3, raises significant safety concerns for long-term storage of nuclear materials. Previous work suggests hydrogen diffuses through the grain boun…
View article: Development of a Transferable Density Functional Tight Binding Model for Organic Molecules at the Water/Platinum Interface
Development of a Transferable Density Functional Tight Binding Model for Organic Molecules at the Water/Platinum Interface Open
A computationally efficient and transferable approach for modeling reactions at metal/water interfaces could significantly accelerate our understanding and ultimately development of new catalytic transformations, particularly in the contex…
View article: Quantum Calculations of Hydrogen Absorption and Diffusivity in Bulk CeO<sub>2</sub>
Quantum Calculations of Hydrogen Absorption and Diffusivity in Bulk CeO<sub>2</sub> Open
CeO2 (ceria) is an attractive material for heterogeneous catalysis applications involving hydrogen due to its favorable redox activity combined with its relative impermeability to hydrogen ions and molecules. However, to date, many bulk ce…
View article: Development of a Transferable Density FunctionalTight Binding Model for Organic Molecules at the Water/Platinum Interface
Development of a Transferable Density FunctionalTight Binding Model for Organic Molecules at the Water/Platinum Interface Open
A computationally efficient and transferable approach for modeling reactions at metal/water interfaces could significantly accelerate our understanding and ultimately development of new catalytic transformations, particularly in the contex…
View article: The Photochemistry of Amino Acids Produced on the Polar Cryovolcanic Regions of Titan
The Photochemistry of Amino Acids Produced on the Polar Cryovolcanic Regions of Titan Open
International audience
View article: An Accurate, Affordable Density Functional Tight-Binding Model for Excited State Hydrocarbon Polymer Molecular Dynamics
An Accurate, Affordable Density Functional Tight-Binding Model for Excited State Hydrocarbon Polymer Molecular Dynamics Open
We have developed a density functional tight-binding model for hydrocarbon excited state dynamics by referencing to high-level electronic structure theory and incorporating a many-body repulsive energy. We then validate our model against n…
View article: Electronic and Geometric contributors to Hydrogen Binding in Uranium Oxide Grain Boundaries
Electronic and Geometric contributors to Hydrogen Binding in Uranium Oxide Grain Boundaries Open
Hydrogen induced corrosion of uranium, which leads to the formation of toxic and pyrophoric UH3, raises significant safety concerns for long-term storage of nuclear materials. Previous work suggests hydrogen diffuses through the top passiv…
View article: Electronic and Geometric contributors to Hydrogen Binding in Uranium Oxide Grain Boundaries
Electronic and Geometric contributors to Hydrogen Binding in Uranium Oxide Grain Boundaries Open
Hydrogen induced corrosion of uranium, which leads to the formation of toxic and pyrophoric \ce{UH3}, raises significant safety concerns for long-term storage of nuclear materials. Previous work suggests hydrogen diffuses through the top p…
View article: Hierarchical Transfer Learning: An Agile and Equitable Strategy for Machine-Learning Interatomic Models
Hierarchical Transfer Learning: An Agile and Equitable Strategy for Machine-Learning Interatomic Models Open
Machine-learned interatomic models have growing in popularity due to their ability to afford near quantum-accurate predictions for complex phenomena, with orders-of-magnitude greater computational efficiency. However, these models struggle…
View article: Creation of an Fe<sub>3</sub>P Schreibersite Density Functional Tight Binding Model for Astrobiological Simulations
Creation of an Fe<sub>3</sub>P Schreibersite Density Functional Tight Binding Model for Astrobiological Simulations Open
The mineral schreibersite, e.g., Fe3P, is commonly found in iron-rich meteorites and could have served as an abiotic phosphorus source for prebiotic chemistry. However, atomistic calculations of its degradation chemistry generally require …
View article: Univariate Prediction of Hammett Parameters and Select Relative Reaction Rates Using Loewdin Atomic Charges
Univariate Prediction of Hammett Parameters and Select Relative Reaction Rates Using Loewdin Atomic Charges Open
Loewdin charges from density functional theory calculations were used here to obtain general, univariate linear correlations for the prediction of experimental Hammett parameters and relative reaction rates. While previous studies have est…
View article: Univariate Prediction of Hammett Parameters and Select Relative Reaction Rates Using Loewdin Atomic Charges
Univariate Prediction of Hammett Parameters and Select Relative Reaction Rates Using Loewdin Atomic Charges Open
Loewdin charges from density functional theory calculations have been used here to obtain general, univariate linear correlations for the prediction of experimental Hammett parameters and relative reaction rates. While previous studies hav…
View article: ChIMES Carbon 2.0: A Transferable Machine-Learned Interatomic Model Harnessing Multifidelity Training Data
ChIMES Carbon 2.0: A Transferable Machine-Learned Interatomic Model Harnessing Multifidelity Training Data Open
We present a new parameterization of the ChIMES physics informed machine- learned interatomic model for simulating carbon under conditions ranging from 300 K and 0 GPa to 10,000 K and 100 GPa, along with a new multi-fidelity active learnin…
View article: Quantum Calculations of Hydrogen Absorption and Diffusivity in Bulk $\mathrm{CeO_2}$
Quantum Calculations of Hydrogen Absorption and Diffusivity in Bulk $\mathrm{CeO_2}$ Open
CeO$_2$ (ceria) is an attractive material for heterogeneous catalysis applications involving hydrogen due to its favorable redox activity combined with its relative impermeability to hydrogen ions and molecules. However, to date, many bulk…
View article: Quantum Simulations of Radiation Damage in a Molecular Polyethylene Analog
Quantum Simulations of Radiation Damage in a Molecular Polyethylene Analog Open
An atomic‐level understanding of radiation‐induced damage in simple polymers like polyethylene is essential for determining how these chemical changes can alter the physical and mechanical properties of important technological materials su…
View article: LLNL FY24 Aging and Lifetimes Exit Criteria: Milestone 9134, GC#2, EC#2
LLNL FY24 Aging and Lifetimes Exit Criteria: Milestone 9134, GC#2, EC#2 Open
Surface chemistry of uranium from gases in the ambient atmosphere of the application environment presents significant challenges due to the high degree of reactivity of the substrate and the ubiquity of these gases in experimental setups. …
View article: Creation of an Fe$_3$P Schreibersite Density Functional Tight Binding Model for Astrobiological Simulations
Creation of an Fe$_3$P Schreibersite Density Functional Tight Binding Model for Astrobiological Simulations Open
The mineral schreibersite, e.g., Fe$_3$P, is commonly found in iron-rich meteorites and could have served as an abiotic phosphorus source for prebiotic chemistry. However, atomistic calculations of its degradation chemistry generally requi…
View article: Univariate Prediction of Hammett Parameters and Select Relative Reaction Rates Using Loewdin Atomic Charges
Univariate Prediction of Hammett Parameters and Select Relative Reaction Rates Using Loewdin Atomic Charges Open
Loewdin charges from density functional theory calculations have been used here to obtain general, univariate linear correlations for the prediction of experimental Hammett parameters and relative reaction rates. While previous studies hav…
View article: Hierarchical Transfer Learning: An Agile and Equitable Strategy for Machine-Learning Interatomic Models
Hierarchical Transfer Learning: An Agile and Equitable Strategy for Machine-Learning Interatomic Models Open
Machine-learned interatomic models have growing in popularity due to their ability to afford near quantum-accurate predictions for complex phenomena, with orders-of-magnitude greater computational efficiency. However, these models struggle…
View article: ChIMES Carbon 2.0: A Transferable Machine-Learned Interatomic Model Harnessing Multifidelity Training Data
ChIMES Carbon 2.0: A Transferable Machine-Learned Interatomic Model Harnessing Multifidelity Training Data Open
We present a new parameterization of the ChIMES physics informed machine- learned interatomic model for simulating carbon under conditions ranging from 300 K and 0 GPa to 10,000 K and 100 GPa, along with a new multi-fidelity active learnin…
View article: ChIMES Carbon 2.0: A Transferable Machine-Learned Interatomic Model Harnessing Multifidelity Training Data
ChIMES Carbon 2.0: A Transferable Machine-Learned Interatomic Model Harnessing Multifidelity Training Data Open
We present a new parameterization of the ChIMES physics informed machine- learned interatomic model for simulating carbon under conditions ranging from 300 K and 0 GPa to 10,000 K and 100 GPa, along with a new multi-fidelity active learnin…
View article: A reactive molecular dynamics model for uranium/hydrogen containing systems
A reactive molecular dynamics model for uranium/hydrogen containing systems Open
Uranium-based materials are valuable assets in the energy, medical, and military industries. However, understanding their sensitivity to hydrogen embrittlement is particularly challenging due to the toxicity of uranium and the computationa…
View article: A Reactive Molecular Dynamics Model for Uranium/Hydrogen Containing Systems
A Reactive Molecular Dynamics Model for Uranium/Hydrogen Containing Systems Open
Uranium-based materials are valuable assets in the energy, medical, and military industries. However, understanding their sensitivity to hydrogen embrittlement is particularly challenging due to the toxicity of uranium and computationally …
View article: Chemical evolution in nitrogen shocked beyond the molecular stability limit
Chemical evolution in nitrogen shocked beyond the molecular stability limit Open
Evolution of nitrogen under shock compression up to 100 GPa is revisited via molecular dynamics simulations using a machine-learned interatomic potential. The model is shown to be capable of recovering the structure, dynamics, speciation, …
View article: Hugoniot properties of porous stainless steel: Insights from molecular dynamics simulations
Hugoniot properties of porous stainless steel: Insights from molecular dynamics simulations Open
We present a systematic study of Hugoniot properties of porous 316L stainless steel using both a simple interpolation scheme and direct shock simulations in order to probe pore collapse kinetics as well as final thermodynamic states. Both …