Laurence E. Fried
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View article: Equation of state measurement of detonation carbon condensates using optical microscopy and interferometry
Equation of state measurement of detonation carbon condensates using optical microscopy and interferometry Open
Thermochemical models of detonation that estimate performance (e.g., detonation velocity, energy delivery, etc.), are based on assumptions that carbon condensates (soot) formed during detonation is largely similar to bulk carbon. However, …
View article: Temperature-based reactive flow model for triaminotrinitrobenzene (TATB) plastic bonded explosives
Temperature-based reactive flow model for triaminotrinitrobenzene (TATB) plastic bonded explosives Open
A new reactive flow model is presented for triaminotrinitrobenzene (TATB)-based plastic bonded explosives, applicable to shock initiation and steady detonation problems of differing initial temperature. Temperature disequilibrium is assume…
View article: Image Distinguishability Analysis Testing through Principal Components and its Application to Hot Spot Scale Invariance
Image Distinguishability Analysis Testing through Principal Components and its Application to Hot Spot Scale Invariance Open
Images are common means to represent spatial property variations in physical systems, but comparing images is nuanced due to stochastic variations and spatial correlations, which are neglected in routine analyses like the Kolmogorov-Smirno…
View article: Scale Invariance of Hot Spot Formation in TATB High Explosives
Scale Invariance of Hot Spot Formation in TATB High Explosives Open
Shock-induced detonation of insensitive high explosives based on 1,3,5-triamino-2,4,6-trinitrobenzene starts with formation of hot spots at microstructural defects but has eluded atomistic modeling treatment at micron length scales. To thi…
View article: Temperature-based reactive flow model for TATB plastic bonded explosives
Temperature-based reactive flow model for TATB plastic bonded explosives Open
A new reactive flow model is presented for TATB-based plastic bonded explosives, applicable to shock initiation and detonation problems of differing initial temperature. Temperature disequilibrium is assumed between unreacted explosive, ma…
View article: Diffraction Measurement of Reaction Products in Shock Compressed TATB on the NIF
Diffraction Measurement of Reaction Products in Shock Compressed TATB on the NIF Open
The shock-induced reaction of high explosives to gaseous and solid reaction products is a rapid, complex process. Understanding solid reaction product structure and formation kinetics is essential in determining the high-pressure equation …
View article: Self-Similarity in the Formation of Explosive Hot Spots
Self-Similarity in the Formation of Explosive Hot Spots Open
High explosive detonation starts with formation of hot spots at microstructural defects but has eluded "full physics" atomistic modeling treatment at micron length scales. To this end, we develop an image distinguishability analysis to sum…
View article: New Nonreactive Force Field for Accurate Molecular Dynamics Simulations of TATB at Extreme Conditions
New Nonreactive Force Field for Accurate Molecular Dynamics Simulations of TATB at Extreme Conditions Open
Insensitive high explosives based on TATB (1,3,5-triamino-2,4,6-trinitrobenzene) are needed in applications when safety is of paramount importance, but the basic material properties that give rise to its insensitivity are not fully underst…
View article: A New Nonreactive Force Field for Accurate Molecular Dynamics Simulations of TATB at Extreme Conditions
A New Nonreactive Force Field for Accurate Molecular Dynamics Simulations of TATB at Extreme Conditions Open
Insensitive high explosives based on TATB (1,3,5-triamino-2,4,6-trinitrobenzene) are needed in applications when safety is of paramount importance, but the basic material properties that give rise to its insensitivity are not fully underst…
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: A quality improvement initiative to improve folic acid supplementation counseling for adolescent females with epilepsy
A quality improvement initiative to improve folic acid supplementation counseling for adolescent females with epilepsy Open
Objective We designed a quality improvement (QI) project to improve rates of documented folic acid supplementation counseling for adolescent females with epilepsy, consistent with a quality measure from the American Academy of Neurology an…
View article: Enhancing the accuracy of density functional tight binding models through ChIMES many-body interaction potentials
Enhancing the accuracy of density functional tight binding models through ChIMES many-body interaction potentials Open
Semi-empirical quantum models such as Density Functional Tight Binding (DFTB) are attractive methods for obtaining quantum simulation data at longer time and length scales than possible with standard approaches. However, application of the…
View article: Methods of using ionic liquids having a fluoride anion as solvents
Methods of using ionic liquids having a fluoride anion as solvents Open
A method in one embodiment includes contacting a strongly hydrogen bonded organic material with an ionic liquid having a fluoride anion for solubilizing the strongly hydrogen bonded organic material; and maintaining the ionic liquid at a t…
View article: Shock-Induced Cooling in Liquid Nitrogen Revisited
Shock-Induced Cooling in Liquid Nitrogen Revisited Open
Evolution of nitrogen under shock compression up to 100 GPa is revisited via molecular dynamics simulations using a machine-learned interatomic model. Our model is shown capable of recovering the structure, dynamics, speciation and kinetic…
View article: Enhancing the Accuracy of Density Functional Tight Binding Models Through ChIMES Many-body Interaction Potentials
Enhancing the Accuracy of Density Functional Tight Binding Models Through ChIMES Many-body Interaction Potentials Open
Semi-empirical quantum models such as Density Functional Tight Binding (DFTB) are attractive methods for obtaining quantum simulation data at longer time and length scales than possible with standard approaches. However, application of the…
View article: Estimates of Quantum Tunneling Effects for Hydrogen Diffusion in PuO2
Estimates of Quantum Tunneling Effects for Hydrogen Diffusion in PuO2 Open
We detail the estimation of activation energies and quantum nuclear vibrational tunneling effects for hydrogen diffusion in PuO2 based on Density Functional Theory calculations and a quantum double well approximation. We find that results …
View article: The role of detonation condensates on the performance of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) detonation
The role of detonation condensates on the performance of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) detonation Open
Thermochemical models of detonation are widely used to estimate energy delivery, but they are based on the assumption that the carbon-rich condensates (soot) formed during detonation are very similar to bulk carbon. We present an analytic …
View article: High-Accuracy Semiempirical Quantum Models Based on a Minimal Training Set
High-Accuracy Semiempirical Quantum Models Based on a Minimal Training Set Open
A great need exists for computationally efficient quantum simulation approaches that can achieve an accuracy similar to high-level theories at a fraction of the computational cost. In this regard, we have leveraged a machine-learned intera…
View article: All-Atom Simulation of 3D Hot Spot Formation in Shocked TATB Explosive
All-Atom Simulation of 3D Hot Spot Formation in Shocked TATB Explosive Open
TATB is an insensitive high explosive (IHE) critical to the stockpile that is challenging to model at the continuum scale. Advanced detonation models in the Cheetah high explosive chemistry code require validation though subscale simulatio…
View article: One year of child neurology telemedicine: a data-driven analysis of 14,820 encounters
One year of child neurology telemedicine: a data-driven analysis of 14,820 encounters Open
Introduction Determining the long-term impact of telemedicine in care across the diagnostic and age spectrum of child neurology during the COVID-19 pandemic and with the re-opening of outpatient clinics. Methods An observational cohort stu…
View article: Chemistry-Mediated Ostwald Ripening in Carbon-Rich C/O Systems at Extreme Conditions
Chemistry-Mediated Ostwald Ripening in Carbon-Rich C/O Systems at Extreme Conditions Open
There is significant interest in establishing a capability for tailored synthesis of next-generation carbon-based nanomaterials due to their broad range of applications and high degree of tunability. High pressure (e.g. shockwave-driven) s…
View article: Chemistry-Mediated Ostwald Ripening in Carbon-Rich C/O Systems at Extreme Conditions
Chemistry-Mediated Ostwald Ripening in Carbon-Rich C/O Systems at Extreme Conditions Open
There is significant interest in establishing a capability for tailored synthesis of next-generation carbon-based nanomaterials due to their broad range of applications and high degree of tunability. High pressure (e.g. shockwave-driven) s…
View article: Anisotropic strength behavior of single-crystal TATB
Anisotropic strength behavior of single-crystal TATB Open
High-rate strength behavior plays an important role in the shock initiation of high explosives, with plastic deformation serving to localize heat into hot spots and as a mechanochemical means to enhance reactivity. Recent simulations predi…