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Results for “Computational simulation”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Calculation of Self-Sputtering Yield under Ion Bombardment of Solids: Computer Simulation and Theory

We developed a computer simulation program for investigation of solid self-sputtering under ion bombardment. The program is based on binary collision approximation, truncated Coulomb potential, and the model of local inelastic losses proportional to energy. As a result of simulation, the self-sputtering yield is calculated as a function of atomic number and ion energy. To verify the cascade simulation code, we created a self-sputtering theory for the case of hard sphere potential. Simulation results show good agreement with both experimental data and theory.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Reformulation of plasma spectral line broadening with computer simulations

Spectral line broadening by plasmas can be computed by solving the equation of motion for the dipole of the radiating system perturbed by a fluctuating radiator–plasma interaction obtained from computer simulations. These calculations usually described the radiator by a localized charge distribution of negligible size and the plasma by an electric potential plus inhomogeneities at the radiator nucleus. Using an alternative approach, it is shown that starting from the full Coulomb interaction and then introducing approximations leads to expressions that naturally take advantage of readily available data from atomic packages. Applying this alternative approach to screened Coulomb interactions in so-called trivial molecular dynamics to account for neglected plasma correlations leads to a modified multipole expansion compared to the standard method. Issues associated with the ad hoc introduction of the screened Coulomb potential are discussed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Particle-In-Cell Computer Simulations of Beam Spill in the Scorpius Injector

Computer simulations of beam transport in the Scorpius injector were performed using the particle-in-cell computer code LSP. The simulations were used to predict spot size growth due to electron stimulated emission of ions from beam spill on the anode stalk and the entrance transport region.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2016

Perspective: Computer simulations of long time dynamics

Atomically detailed computer simulations of complex molecular events attracted the imagination of many researchers in the field as providing comprehensive information on chemical, biological, and physical processes. However, one of the greatest limitations of these simulations is of time scales. The physical time scales accessible to straightforward simulations are too short to address many interesting and important molecular events. In the last decade significant advances were made in different directions (theory, software, and hardware) that significantly expand the capabilities and accuracies of these techniques. This perspective describes and critically examines some of these advances.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Atomistic Computer Simulations of Water Interactions and Dissolution of Inorganic Glasses

Computational simulations at the atomistic level play an increasing important role in understanding the structures, behaviors, and the structure-property relationships of glass and amorphous materials. In this paper, we reviewed atomistic simulation methods ranging from first principles calculations and ab initio molecular dynamics (AIMD), to classical molecular dynamics (MD) and meso-scale kinetic Monte Carlo (KMC) simulations and their applications to glass-water interactions and glass dissolutions. Particularly, the use of these simulation methods in understanding the reaction mechanisms of water with oxide glasses, water-glass interfaces, hydrated porous silica gels formation, the structure and properties of multicomponent glasses, and microstructure evolution are reviewed. Here, the advantages and disadvantageous of these methods are discussed and the current challenges and future direction of atomistic simulations in glass dissolution are presented.

36 MATERIALS SCIENCE↗
DOE OSTI2016

SU-F-J-178: A Computer Simulation Model Observer for Task-Based Image Quality Assessment in Radiation Therapy

Purpose: Traditionally, image quality in radiation therapy is assessed subjectively or by utilizing physically-based metrics. Some model observers exist for task-based medical image quality assessment, but almost exclusively for diagnostic imaging tasks. As opposed to disease diagnosis, the task for image observers in radiation therapy is to utilize the available images to design and deliver a radiation dose which maximizes patient disease control while minimizing normal tissue damage. The purpose of this study was to design and implement a new computer simulation model observer to enable task-based image quality assessment in radiation therapy. Methods: A modular computer simulation framework was developed to resemble the radiotherapy observer by simulating an end-to-end radiation therapy treatment. Given images and the ground-truth organ boundaries from a numerical phantom as inputs, the framework simulates an external beam radiation therapy treatment and quantifies patient treatment outcomes using the previously defined therapeutic operating characteristic (TOC) curve. As a preliminary demonstration, TOC curves were calculated for various CT acquisition and reconstruction parameters, with the goal of assessing and optimizing simulation CT image quality for radiation therapy. Sources of randomness and bias within the system were analyzed. Results: The relationship between CT imaging dose and patient treatment outcome was objectively quantified in terms of a singular value, the area under the TOC (AUTOC) curve. The AUTOC decreases more rapidly for low-dose imaging protocols. AUTOC variation introduced by the dose optimization algorithm was approximately 0.02%, at the 95% confidence interval. Conclusion: A model observer has been developed and implemented to assess image quality based on radiation therapy treatment efficacy. It enables objective determination of appropriate imaging parameter values (e.g. imaging dose). Framework flexibility allows for incorporation of additional modules to include any aspect of the treatment process, and therefore has great potential for both assessment and optimization within radiation therapy.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2023

Computer simulation of carbonization and graphitization of coal

Abstract This study describes computer simulations of carbonization and graphite formation, including the effects of hydrogen, nitrogen, oxygen, and sulfur. We introduce a novel technique to simulate carbonization, ‘Simulation of Thermal Emission of Atoms and Molecules (STEAM)’, designed to elucidate volatile outgassing and density variations in the intermediate material during carbonization. The investigation analyzes the functional groups that endure through high-temperature carbonization and examines the graphitization processes in carbon-rich materials containing non-carbon impurity elements. The physical, vibrational, and electronic attributes of impure amorphous graphite are analyzed, and the impact of nitrogen on electronic conduction is investigated.

Ugwumadu, C. (ORCID:0000000199207594)↗
DOE OSTI2016

Computer simulation of methanol exchange dynamics around cations and anions

In this paper, we present the first computer simulation of methanol exchange dynamics between the first and second solvation shells around different cations and anions. After water, methanol is the most frequently used solvent for ions. Methanol has different structural and dynamical properties than water, so its ion solvation process is different. To this end, we performed molecular dynamics simulations using polarizable potential models to describe methanol-methanol and ion-methanol interactions. In particular, we computed methanol exchange rates by employing the transition state theory, the Impey-Madden-McDonald method, the reactive flux approach, and the Grote-Hynes theory. We observed that methanol exchange occurs at a nanosecond time scale for Na+ and at a picosecond time scale for other ions. We also observed a trend in which, for like charges, the exchange rate is slower for smaller ions because they are more strongly bound to methanol. This work was supported by the US Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences. The calculations were carried out using computer resources provided by the Office of Basic Energy Sciences.

Roy, Santanu↗
DOE OSTI2015

Structure-Properties Correlation in Si Nanoparticles by Total Scattering and Computer Simulations

High-energy synchrotron X-ray diffraction coupled to atomic pair distribution function analysis and computer simulations is used to determine the atomic-scale structure of silicon (Si) nanoparticles obtained by two different synthetic routes. Results show that Si nanoparticles may have significant structural differences depending on the synthesis route and surface chemistry. In this case, one method produced Si nanoparticles that are highly crystalline but surface oxidized, whereas a different method yields organic ligand-passivated nanoparticles without surface oxide but that are structurally distorted at the atomic scale. Particular structural features of the oxide-free Si nanoparticles such as average first coordination numbers, length of structural coherence, and degree of local distortions are compared to their optical properties such as photoluminescence emission energy, quantum yield, and Raman spectra. A clear structure–properties correlation is observed indicating that the former may need to be taken into account when considering the latter.

Petkov, Valeri↗
DOE OSTI2015

A computer simulation approach to quantify the true area and true area compressibility modulus of biological membranes

We present a new computational approach to quantify the area per lipid and the area compressibility modulus of biological membranes. Our method relies on the analysis of the membrane fluctuations using our recently introduced coupled undulatory (CU) mode [Tarazona et al., J. Chem. Phys. 139, 094902 (2013)], which provides excellent estimates of the bending modulus of model membranes. Unlike the projected area, widely used in computer simulations of membranes, the CU area is thermodynamically consistent. This new area definition makes it possible to accurately estimate the area of the undulating bilayer, and the area per lipid, by excluding any contributions related to the phospholipid protrusions. We find that the area per phospholipid and the area compressibility modulus features a negligible dependence with system size, making possible their computation using truly small bilayers, involving a few hundred lipids. The area compressibility modulus obtained from the analysis of the CU area fluctuations is fully consistent with the Hooke’s law route. Unlike existing methods, our approach relies on a single simulation, and no a priori knowledge of the bending modulus is required. We illustrate our method by analyzing 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine bilayers using the coarse grained MARTINI force-field. The area per lipid and area compressibility modulus obtained with our method and the MARTINI forcefield are consistent with previous studies of these bilayers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Elucidating the Molecular Origins of the Transference Number in Battery Electrolytes Using Computer Simulations

The rate at which rechargeable batteries can be charged and discharged is governed by the selective transport of the working ions through the electrolyte. Conductivity, the parameter commonly used to characterize ion transport in electrolytes, reflects the mobility of both cations and anions. The transference number, a parameter introduced over a century ago, sheds light on the relative rates of cation and anion transport. This parameter is, not surprisingly, affected by cation–cation, anion–anion, and cation–anion correlations. In addition, it is affected by correlations between the ions and neutral solvent molecules. Computer simulations have the potential to provide insights into the nature of these correlations. We review the dominant theoretical approaches used to predict the transference number from simulations by using a model univalent lithium electrolyte. In electrolytes of low concentration, one can obtain a quantitative model by assuming that the solution is made up of discrete ion-containing clusters–neutral ion pairs, negatively and positively charged triplets, neutral quadruplets, and so on. These clusters can be identified in simulations using simple algorithms, provided their lifetimes are sufficiently long. In concentrated electrolytes, more clusters are short-lived and more rigorous approaches that account for all correlations are necessary to quantify transference. Elucidating the molecular origin of the transference number in this limit remains an unmet challenge.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Automated, reliable, and efficient continental-scale replication of 7.3 petabytes of computational simulation data: A case study

We report on our experiences replicating 7.3 petabytes (PB) of Earth System Grid Federation (ESGF) computational simulation data from Lawrence Livermore National Laboratory (LLNL) in California to Argonne National Laboratory (ANL) in Illinois and Oak Ridge National Laboratory (ORNL) in Tennessee—a task motivated by a need for increased reliability, capacity, and performance. This task presented significant challenges: the need to move 29 million files twice under time pressure from aging storage hardware; a source file system bottleneck limiting throughput to 1.5 GB/s; frequent site maintenance windows; and the need for complete reliability at scale. We addressed these challenges using a simple replication tool that invoked Globus to transfer large bundles of files while tracking progress in a database, dynamically rerouting transfers to work around maintenance periods and file system limitations. Under the covers, Globus organized transfers to make efficient use of the high-speed Energy Sciences network (ESnet) and the data transfer nodes deployed at participating sites, and also addressed security, integrity checking, and recovery from a variety of transient failures. This success demonstrates the considerable benefits that can accrue from the adoption of performant data replication infrastructure. The replication tool is available at https://github.com/esgf2-us/data-replication-tools.

Globus↗
DOE OSTI2024

Using Computer Simulations to Optimize Biofuel Production

The DOE strives to ensure America's security and prosperity by addressing energy challenges. NREL shares this goal and tries to achieve a clean energy world. Fossil fuels are problematic for both organizations. Using them endangers American security. Their supply is finite and burning them causes environmental damage. Biofuels are a good alternative to fossil fuels. They are renewably produced on American soil and can lower greenhouse gas emissions. Also, cars and planes need no costly mechanical adjustments to use biofuels. However, the fuels themselves are expensive. For my SULI project, I reduced the cost of biofuels by optimizing the production process through computer simulations. Existing simulations were accurate but slow. One simulation takes up to eight hours, and researchers must do hundreds. My solution reduces the computing time. I treated the biomass particles in the simulation as one-dimensional. That simplified the simulation equations, making them easier for the computer to solve. Still, biomass particles are three-dimensional. The 1D assumption was wrong and produced inaccurate results. To maintain accuracy while increasing speed, I developed a method to convert 1D simulation results into usable 3D data. I adjusted the 1D simulation until the output matched the 3D results for a specific environment. I found out how much the simulation changed when the environment changed. Machine learning algorithms defined a relationship between 1D and 3D data for all environments. This lets scientists convert fast 1D simulation results into valid 3D data.

1D↗
DOE OSTI2023

Crosslinking and Gelation of Polymer Brushes and Free Polymer Chains in a Confined Space during Controlled Radical Polymerization-A Computer Simulation Study

The confinement effect on crosslinking and gelation during controlled/living copolymerization of a monovinyl and a divinyl monomer was studied by Monte Carlo computer simulation using the dynamic lattice liquid method. The simulated reactions took place in plane-parallel slits of various widths for various grafting densities (GDs) and various initial initiator/crosslinker ratios ([X] 0 /[Ini] 0 ). Monomers and crosslinkers were initially randomly distributed in the slit, but initiators were either anchored to one solid plane (polymer brushes) or randomly distributed (free chains). For brushes, the gel point (GP) depended on GD and [X] 0 /[Ini] 0 . The higher these parameters, the lower was the gel point. The gel point was also affected by the slit width. For free, nongrafted chains, the dependence of GP on slit width was negligible. For brushes, a nonuniform density of crosslinks was found, the highest density was close to the wall. This asymmetry was high at the gel point and decreased at higher conversions.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Reduction of spectral interferences and noise effects in laser ablation molecular isotopic spectrometry with partial least square regression – a computer simulation study

The fundamental analytical accuracies and precisions attainable by laser ablation molecular isotopic spectrometry (LAMIS), with emphasis on the impacts from spectral interferences and measurement noise, were investigated by means of computer simulation. The study focused on the analysis of a minor isotope at sub- to single-percentage abundance level. With a natural abundance about 1.1% for 13 C, the C 2 Swan band (d 3 II g - a 3 II u ) with Δν = + 1 was selected as a representative system. The characteristics (e.g., noise amplitude and distribution, signal strength, and signal-to-background ratio) of the simulated spectra were experimentally characterized. Partial least square (PLS) regression was used to extract isotopic information from the simulated molecular spectra. In the absence of any spectral interference and with the use of a calibration set consisting of eleven isotopic standards, the theoretical accuracies and precisions with signal accumulation from 100 laser shots are about 0.002% and 0.001%, respectively, in absolute percentage abundance of 13 C. The theoretical analytical accuracies slightly degrade, but are adequate for many applications, to 0.004% and 0.008% respectively, for calibrations involving only three and two isotopic standards. It was found that PLS regression is not only immune to both source-flicker and photon-shot noise, but is also effective in differentiating the spectral patterns from the analyte against those from spectral interferences. The influences of spectral interference from single or multiple atomic emission lines were simulated, and new ways to minimize their impacts were formulated and demonstrated. It was found that the wavelength range selected for the computation of the normalization factor should not contain any spectral-interfering peak, and a properly chosen wavelength range increases the tolerance of spectral interference by at least one order of magnitude. With matrix-matched calibration standards, the precisions (expressed as RSDs of the determined 13 C isotopic abundances) degrade from ~ 1% in the absence of spectral interference, to ~ 3&#8240, 10&#8240 and 20&#8240 with multiple spectral-interfering peaks that are 10 ×, 100 × and 1000 ×, respectively, stronger than the molecular bandhead of the analyte. The study concluded that PLS regression is a powerful and indispensable tool for extraction of isotopic information from LAMIS spectra.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Computer Simulation of Critical Behavior of Two-Dimensional Weakly Diluted Antiferromagnetic Potts Model on a Triangular Lattice

The critical behavior of a two-dimensional weakly diluted antiferromagnetic Potts model with spin states q = 3 on a triangular lattice is computationally simulated. The systems with periodic boundary conditions were calculated, when spin concentrations p were 1.0 and 0.9. Systems with linear dimensions L × L = N and L = 9–144 were considered. Static critical exponents of heat capacity α, the susceptibility γ, the order parameter β, and critical exponent ν for a correlation radius are calculated based on a theory of finite-dimensional scaling.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

High Speed Tribology of the Head-Disk Interface by Computer Simulation Final Report CRADA No. TC-297-92-C

The purpose of this project is to develop and validate a molecular dynamics model of nanoscale tribological processes occurring inside the head-disk interface of magnetic recording devices. Within the three years of the project the partners will: write a new molecular dynamics computer simulation code for growth, sliding and impact inside the head-disk interface; identify accurate models for chemical bonding within coatings used to protect magnetic surfaces, especially amorphous carbon thin films; simulate the growth of amorphous carbon thin films and analyse the resulting chemical bonding; simulate friction and wear processes relevant to the head-disk interface; and validate the model through comparison with AFM and nanoindenter studies of friction and wear of amorphous carbon thin films.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Computational simulations and beamline optimizations for an electron beam degrader at CEBAF

An electron beam degrader is under development with the objective of measuring the transverse and longitudinal acceptance of the Continuous Electron Beam Accelerator Facility (CEBAF) at Jefferson Lab. This project is in support of the CE+BAF positron capability. Computational simulations of beam-target interactions and particle tracking were performed integrating the GEANT4 and Elegant toolkits. A solenoid was added to the setup to control the beam's divergence. Parameter optimization of the solenoid field and magnetic quadrupoles gradient was also performed to further reduce particle loss through the rest of the injector beamline.

Lizárraga-Rubio, V.↗