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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 1,621 records · Page 90
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

TH-CD-209-05: Impact of Spot Size and Spacing On the Quality of Robustly-Optimized Intensity-Modulated Proton Therapy Plans for Lung Cancer

Purpose: To investigate how spot size and spacing affect plan quality, especially, plan robustness and the impact of interplay effect, of robustly-optimized intensity-modulated proton therapy (IMPT) plans for lung cancer. Methods: Two robustly-optimized IMPT plans were created for 10 lung cancer patients: (1) one for a proton beam with in-air energy dependent large spot size at isocenter (σ: 5–15 mm) and spacing (1.53σ); (2) the other for a proton beam with small spot size (σ: 2–6 mm) and spacing (5 mm). Both plans were generated on the average CTs with internal-gross-tumor-volume density overridden to irradiate internal target volume (ITV). The root-mean-square-dose volume histograms (RVH) measured the sensitivity of the dose to uncertainties, and the areas under RVH curves were used to evaluate plan robustness. Dose evaluation software was developed to model time-dependent spot delivery to incorporate interplay effect with randomized starting phases of each field per fraction. Patient anatomy voxels were mapped from phase to phase via deformable image registration to score doses. Dose-volume-histogram indices including ITV coverage, homogeneity, and organs-at-risk (OAR) sparing were compared using Student-t test. Results: Compared to large spots, small spots resulted in significantly better OAR sparing with comparable ITV coverage and homogeneity in the nominal plan. Plan robustness was comparable for ITV and most OARs. With interplay effect considered, significantly better OAR sparing with comparable ITV coverage and homogeneity is observed using smaller spots. Conclusion: Robust optimization with smaller spots significantly improves OAR sparing with comparable plan robustness and similar impact of interplay effect compare to larger spots. Small spot size requires the use of larger number of spots, which gives optimizer more freedom to render a plan more robust. The ratio between spot size and spacing was found to be more relevant to determine plan robustness and the impact of interplay effect than spot size alone. This research was supported by the National Cancer Institute Career Developmental Award K25CA168984, by the Fraternal Order of Eagles Cancer Research Fund Career Development Award, by The Lawrence W. and Marilyn W. Matteson Fund for Cancer Research, by Mayo Arizona State University Seed Grant, and by The Kemper Marley Foundation.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2016

Implementation and Comparison of Different Algorithms for on the fly Doppler Broadening in RMC Code

Accurate cross sections are of great importance to Monte Carlo particle transport calculation codes which use pointwise cross sections. It is well known that cross sections have much dependence on temperature on account of Doppler effect which is particularly vital for resonance absorption cross sections. In general, pre-prepared continuous-energy libraries are used in Monte Carlo codes, which is feasible in many applications. However, in multi-physics calculations where neutronics and thermal hydraulics are coupled, cross sections at a fine interval of temperatures are desired, which brings a great challenge to computer memory. Consequently, different methods about on the fly Doppler broadening for cross sections are proposed, which can generate cross sections at the specific temperature points during neutron simulations. These methods can be roughly classified into two categories: one is to calculate the required cross sections by different algorithms, such as interpolation using a high order function expansion, multipole representation, and different integration algorithms based on Doppler broadening equation. The other, for instance, target motion sampling (TMS), does not calculate the Doppler broadening cross sections but takes into account Doppler effect by rejection technique. In this paper, several on the fly Doppler broadening algorithms based on Doppler broadening equation are implemented in the Reactor Monte Carlo code RMC, and then the accuracy and efficiency are discussed and compared. In this paper, several algorithms for on the fly Doppler broadening based on Doppler broadening equation have been implemented in RMC and the focus falls on the comparison of the Gauss Legendre quadrature and Gauss Hermite quadrature. Gauss Legendre quadrature is more accurate than Gauss Hermite quadrature but also more time consuming. Base temperature has a significant impact on Gauss Hermite quadrature while increasing base temperature to room temperature (300 K) can give satisfactory results. In addition, the proportion of overhead of Doppler broadening treatment in total computational time tends to decrease with an increase number of nuclides in fuel. For depletion calculation, both algorithms are in good agreement with reference and the relative errors of K{sub inf} are within 5 times of standard deviation. As for total computational time, the ratio between Gauss Legendre quadrature or Gauss Hermite quadrature and reference decreases and reaches 9.6 or 3.4 at last, respectively. Four important isotopes are chosen to compare the atom density and all relative errors are within 0.25%. After comparisons of different algorithms and different base temperatures, it can be found that Gauss Hermite quadrature broadening from 300 K can perform on the fly cross section Doppler broadening with least total computational time and acceptable precision. (authors)

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2014

Benchmarking kinetic calculations of resistive wall mode stability

Validating the calculations of kinetic resistive wall mode (RWM) stability is important for confidently predicting RWM stable operating regions in ITER and other high performance tokamaks for disruption avoidance. Benchmarking the calculations of the Magnetohydrodynamic Resistive Spectrum—Kinetic (MARS-K) [Y. Liu et al., Phys. Plasmas 15, 112503 (2008)], Modification to Ideal Stability by Kinetic effects (MISK) [B. Hu et al., Phys. Plasmas 12, 057301 (2005)], and Perturbed Equilibrium Nonambipolar Transport (PENT) [N. Logan et al., Phys. Plasmas 20, 122507 (2013)] codes for two Solov'ev analytical equilibria and a projected ITER equilibrium has demonstrated good agreement between the codes. The important particle frequencies, the frequency resonance energy integral in which they are used, the marginally stable eigenfunctions, perturbed Lagrangians, and fluid growth rates are all generally consistent between the codes. The most important kinetic effect at low rotation is the resonance between the mode rotation and the trapped thermal particle's precession drift, and MARS-K, MISK, and PENT show good agreement in this term. The different ways the rational surface contribution was treated historically in the codes is identified as a source of disagreement in the bounce and transit resonance terms at higher plasma rotation. Calculations from all of the codes support the present understanding that RWM stability can be increased by kinetic effects at low rotation through precession drift resonance and at high rotation by bounce and transit resonances, while intermediate rotation can remain susceptible to instability. The applicability of benchmarked kinetic stability calculations to experimental results is demonstrated by the prediction of MISK calculations of near marginal growth rates for experimental marginal stability points from the National Spherical Torus Experiment (NSTX) [M. Ono et al., Nucl. Fusion 40, 557 (2000)].

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Preliminary neutronic and thermal analysis of Inertial Fusion Energy systems with a focus on thick liquid wall concepts

This paper provides an assessment of the neutronic behavior of Inertial Fusion Energy systems using the Serpent 2 Monte Carlo code. The study explores different types of reactor concepts, including dry-wall and thick liquid wall systems. In particular, it characterizes the tritium breeding and energy multiplication performance, as well as the effect of long-term irradiation on structural materials. For this purpose, the displacement per atom (DPA) and the gas production rate in structural materials are calculated. A simplified geometry with varying geometrical parameters is used as a representation for the different kinds of devices. Additionally, the case of the HYLIFE-II concept is used to assess modeling inaccuracies arising from certain approximations. A comparison between the simplified geometry and a realistic one is performed, thanks to Serpent’s capability to run transport calculations on unstructured meshes. The study then addresses the impact of these discrepancies on the temperature distribution in the first wall using the GeN-Foam code for conjugate heat transfer analysis. The results highlight the necessity to consider the heterogeneous nature of the liquid wall, as simplified models tend to underestimate radiation damage metrics and heat loads.

Conjugate heat transfer↗
DOE OSTI2014

The magnetic field of active region 11158 during the 2011 February 12-17 flares: Differences between photospheric extrapolation and coronal forward-fitting methods

We developed a coronal nonlinear force-free field (COR-NLFFF) forward-fitting code that fits an approximate nonlinear force-free field (NLFFF) solution to the observed geometry of automatically traced coronal loops. In contrast to photospheric NLFFF codes, which calculate a magnetic field solution from the constraints of the transverse photospheric field, this new code uses coronal constraints instead, and this way provides important information on systematic errors of each magnetic field calculation method, as well as on the non-force-freeness in the lower chromosphere. In this study we applied the COR-NLFFF code to NOAA Active Region 11158, during the time interval of 2011 February 12-17, which includes an X2.2 GOES-class flare plus 35 M- and C-class flares. We calculated the free magnetic energy with a 6 minute cadence over 5 days. We find good agreement between the two types of codes for the total nonpotential E{sub N} and potential energy E{sub P} but find up to a factor of 4 discrepancy in the free energy E {sub free} = E{sub N} – E{sub P} and up to a factor of 10 discrepancy in the decrease of the free energy ΔE {sub free} during flares. The coronal NLFFF code exhibits a larger time variability and yields a decrease of free energy during the flare that is sufficient to satisfy the flare energy budget, while the photospheric NLFFF code shows much less time variability and an order of magnitude less free-energy decrease during flares. The discrepancy may partly be due to the preprocessing of photospheric vector data but more likely is due to the non-force-freeness in the lower chromosphere. We conclude that the coronal field cannot be correctly calculated on the basis of photospheric data alone and requires additional information on coronal loop geometries.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

Testing of ENDF71x: A new ACE-formatted neutron data library based on ENDF/B-VII.1

The ENDF71x library [1] is the most thoroughly tested set of ACE-format data tables ever released by the Nuclear Data Team at Los Alamos National Laboratory (LANL). It is based on ENDF/B-VII. 1, the most recently released set of evaluated nuclear data files produced by the US Cross Section Evaluation Working Group (CSEWG). A variety of techniques were used to test and verify the ENDF7 1x library before its public release. These include the use of automated checking codes written by members of the Nuclear Data Team, visual inspections of key neutron data, MCNP6 calculations designed to test data for every included combination of isotope and temperature as comprehensively as possible, and direct comparisons between ENDF71x and previous ACE library releases. Visual inspection of some of the most important neutron data revealed energy balance problems and unphysical discontinuities in the cross sections for some nuclides. Doppler broadening of the total cross sections with increasing temperature was found to be qualitatively correct. Test calculations performed using MCNP prompted two modifications to the MCNP6 source code and also exposed bad secondary neutron yields for {sup 231,233}Pa that are present in both ENDF/B-VII.1 and ENDF/B-VII.0. A comparison of ENDF71x with its predecessor ACE library, ENDF70, showed that dramatic changes have been made in the neutron cross section data for a number of isotopes between ENDF/B-VII.0 and ENDF/B-VII.1. Based on the results of these verification tests and the validation tests performed by Kahler, et al. [2], the ENDF71x library is recommended for use in all Monte Carlo applications. (authors)

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

Determination of recombination radius in Si for binary collision approximation codes

Displacement damage caused by ions or neutrons in microelectronic devices can have significant effect on the performance of these devices. Therefore, it is important to predict not only the displacement damage profile, but also its magnitude precisely. Analytical methods and binary collision approximation codes working with amorphous targets use the concept of displacement energy, the energy that a lattice atom has to receive to create a permanent replacement. It was found that this “displacement energy” is direction dependent; it can range from 12 to 32 eV in silicon. Obviously, this model fails in BCA codes that work with crystalline targets, such as Marlowe. Marlowe does not use displacement energy; instead, it uses lattice binding energy only and then pairs the interstitial atoms with vacancies. Then based on the configuration of the Frenkel pairs it classifies them as close, near, or distant pairs, and considers the distant pairs the permanent replacements. Unfortunately, this separation is an ad hoc assumption, and the results do not agree with molecular dynamics calculations. After irradiation, there is a prompt recombination of interstitials and vacancies if they are nearby, within a recombination radius. In order to implement this recombination radius in Marlowe, we used the comparison of MD and Marlowe calculation in a range of ion energies in single crystal silicon target. As a result, the calculations showed that a single recombination radius of ~7.4 Å in Marlowe for a range of ion energies gives an excellent agreement with MD.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2023

140,142 Ce Neutron Cross Section Resolved Resonance Region Evaluation

A resolved resonance region evaluation of 140,142 Ce was conducted by Oak Ridge National Laboratory. Requested by the US Nuclear Criticality Safety Program, this evaluation is based on recent high-resolution transmission and capture high-resolution measurements of nat Ce and 142 Ce conducted at JRC-Geel at the Geel Linear Accelerator facility. It is also based on recently measured thermal constants available from the EX FOR database. Starting from the resonance parameters from the ENDF/B-VIII.0 library and following a preliminary R-matrix analysis, an updated set of resonance parameters and corresponding covariance in formation was derived by the fit of these experimental datasets using the Reich–Moore approximation of the R-matrix theory, as implemented in the SAMMY code system. The resolved resonance region upper energy limit for 140 Ce was kept at 200 keV, whereas the 142 Ce resonance region was extended from 13 to 26 keV. This new evaluation was found to be in good agreement not only with several integral quantities of interest to the reactor physics community, but also with the stellar Maxwellian-averaged cross section.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2013

New developments and prospects on COSI, the simulation software for fuel cycle analysis

COSI, software developed by the Nuclear Energy Direction of the CEA, is a code simulating a pool of nuclear power plants with its associated fuel cycle facilities. This code has been designed to study various short, medium and long term options for the introduction of various types of nuclear reactors and for the use of associated nuclear materials. In the frame of the French Act for waste management, scenario studies are carried out with COSI, to compare different options of evolution of the French reactor fleet and options of partitioning and transmutation of plutonium and minor actinides. Those studies aim in particular at evaluating the sustainability of Sodium cooled Fast Reactors (SFR) deployment and the possibility to transmute minor actinides. The COSI6 version is a completely renewed software released in 2006. COSI6 is now coupled with the last version of CESAR (CESAR5.3 based on JEFF3.1.1 nuclear data) allowing the calculations on irradiated fuel with 200 fission products and 100 heavy nuclides. A new release is planned in 2013, including in particular the coupling with a recommended database of reactors. An exercise of validation of COSI6, carried out on the French PWR historic nuclear fleet, has been performed. During this exercise quantities like cumulative natural uranium consumption, or cumulative depleted uranium, or UOX/MOX spent fuel storage, or stocks of reprocessed uranium, or plutonium content in fresh MOX fuel, or the annual production of high level waste, have been computed by COSI6 and compared to industrial data. The results have allowed us to validate the essential phases of the fuel cycle computation, and reinforces the credibility of the results provided by the code.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2016

Collisional dependence of Alfvén mode saturation in tokamaks

Saturation of Alfvén modes driven unstable by a distribution of high energy particles as a function of collisionality is investigated with a guiding center code, using numerical eigenfunctions produced by linear theory and numerical high energy particle distributions. The most important resonance is found and it is shown that when the resonance domain is bounded, not allowing particles to collisionlessly escape, the saturation amplitude is given by the balance of the resonance mixing time with the time for nearby particles to collisionally diffuse across the resonance width. Finally, saturation amplitudes are in agreement with theoretical predictions as long as the mode amplitude is not so large that it produces stochastic loss from the resonance domain.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Collisional dependence of Alfven mode saturation in tokamaks

Saturation of \alfven modes driven unstable by a distribution of high energy particles as a function of collisionality is investigated with a guiding center code, using numerical eigenfunctions produced by linear theory and numerical high energy particle distributions. The most important resonance is found and it is shown that when the resonance domain is bounded, not allowing particles to collisionlessly escape, the saturation amplitude is given by the balance of the resonance mixing time with the time for nearby particles to collisionally diffuse across the resonance width. Saturation amplitudes are in agreement with theoretical predictions as long as the mode amplitude is not so large that it produces stochastic loss from the resonance domain.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Enhanced Monte Carlo Simulations for Electron Energy Loss Mitigation in Real-Space Nanoimaging of Thick Biological Samples and Microchips

High-resolution imaging using Transmission Electron Microscopy (TEM) is essential for applications such as grain boundary analysis, microchip defect characterization, and biological imaging. However, TEM images are often compromised by electron energy spread and other factors. In TEM mode, where the objective and projector lenses are positioned downstream of the sample, electron–sample interactions cause energy loss, which adversely impacts image quality and resolution. This study introduces a simulation tool to estimate the electron energy loss spectrum (EELS) as a function of sample thickness, covering electron beam energies from 300 keV to 3 MeV. Leveraging recent advances in MeV-TEM/STEM technology, which includes a state-of-the-art electron source with 2-picometer emittance, an energy spread of 3 × 10 -5 , and optimized beam characteristics, we aim to minimize energy spread. By integrating EELS capabilities into the BNL Monte Carlo (MC) simulation code for thicker samples, we evaluate electron beam parameters to mitigate energy spread resulting from electron–sample interactions. Based on our simulations, we propose an experimental procedure for quantitively distinguishing between elastic and inelastic scattering. The findings will guide the selection of optimal beam settings, thereby enhancing resolution for nanoimaging of thick biological samples and microchips.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Improved diffusion coefficients generated from Monte Carlo codes

Monte Carlo codes are becoming more widely used for reactor analysis. Some of these applications involve the generation of diffusion theory parameters including macroscopic cross sections and diffusion coefficients. Two approximations used to generate diffusion coefficients are assessed using the Monte Carlo code MC21. The first is the method of homogenization; whether to weight either fine-group transport cross sections or fine-group diffusion coefficients when collapsing to few-group diffusion coefficients. The second is a fundamental approximation made to the energy-dependent P1 equations to derive the energy-dependent diffusion equations. Standard Monte Carlo codes usually generate a flux-weighted transport cross section with no correction to the diffusion approximation. Results indicate that this causes noticeable tilting in reconstructed pin powers in simple test lattices with L2 norm error of 3.6%. This error is reduced significantly to 0.27% when weighting fine-group diffusion coefficients by the flux and applying a correction to the diffusion approximation. Noticeable tilting in reconstructed fluxes and pin powers was reduced when applying these corrections. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2011

Requirements for a Dynamic Solvent Extraction Module to Support Development of Advanced Technologies for the Recycle of Used Nuclear Fuel

The Department of Energy's Nuclear Energy Advanced Modeling and Simulation (NEAMS) Program has been established to create and deploy next generation, verified and validated nuclear energy modeling and simulation capabilities for the design, implementation, and operation of future nuclear energy systems to improve the U.S. energy security. As part of the NEAMS program, Integrated Performance and Safety Codes (IPSC's) are being produced to significantly advance the status of modeling and simulation of energy systems beyond what is currently available to the extent that the new codes be readily functional in the short term and extensible in the longer term. The four IPSC areas include Safeguards and Separations, Reactors, Fuels, and Waste Forms. As part of the Safeguards and Separations (SafeSeps) IPSC effort, interoperable process models are being developed that enable dynamic simulation of an advanced separations plant. A SafeSepss IPSC 'toolkit' is in development to enable the integration of separation process modules and safeguards tools into the design process by providing an environment to compose, verify and validate a simulation application to be used for analysis of various plant configurations and operating conditions. The modules of this toolkit will be implemented on a modern, expandable architecture with the flexibility to explore and evaluate a wide range of process options while preserving their stand-alone usability. Modules implemented at the plant-level will initially incorporate relatively simple representations for each process through a reduced modeling approach. Final versions will incorporate the capability to bridge to subscale models to provide required fidelity in chemical and physical processes. A dynamic solvent extraction model and its module implementation are needed to support the development of this integrated plant model. As a stand-alone application, it will also support solvent development of extraction flowsheets and integrated safeguards approaches within the Fuel Cycle Research and Development (FCR&D) Program. The purpose of this document is to identify the requirements for this dynamic solvent extraction model to guide process modelers and code developers to produce a computational module that meets anticipated future needs.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

Nuclear Computational Low Energy Initiative (NUCLEI)

The NUCLEI project, as defined by the scope of work, developed, implemented and run codes for large-scale computations of many topics in low-energy nuclear physics. Physics studied include the properties of nuclei and nuclear decays, nuclear structure and reactions, and the properties of nuclear matter. The computational techniques used include Quantum Monte Carlo, Configuration Interaction, Coupled Cluster, and Density Functional methods. The research program emphasized areas of high interest to current and possible future DOE nuclear physics facilities, including ATLAS and FRIB (nuclear structure and reactions, and nuclear astrophysics), TJNAF (neutron distributions in nuclei, few body systems, and electroweak processes), NIF (thermonuclear reactions), MAJORANA and FNPB (neutrinoless double-beta decay and physics beyond the Standard Model), and LANSCE (fission studies).

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS2006

NASA Radiation Protection Research for Exploration Missions

The HZETRN code was used in recent trade studies for renewed lunar exploration and currently used in engineering development of the next generation of space vehicles, habitats, and EVA equipment. A new version of the HZETRN code capable of simulating high charge and energy (HZE) ions, light-ions and neutrons with either laboratory or space boundary conditions with enhanced neutron and light-ion propagation is under development. Atomic and nuclear model requirements to support that development will be discussed. Such engineering design codes require establishing validation processes using laboratory ion beams and space flight measurements in realistic geometries. We discuss limitations of code validation due to the currently available data and recommend priorities for new data sets.

Wilson, John W.↗
DOE OSTI2011

Development of a GPU-based high-performance radiative transfer model for the Infrared Atmospheric Sounding Interferometer (IASI)

Satellite-observed radiance is a nonlinear functional of surface properties and atmospheric temperature and absorbing gas profiles as described by the radiative transfer equation (RTE). In the era of hyperspectral sounders with thousands of high-resolution channels, the computation of the radiative transfer model becomes more time-consuming. The radiative transfer model performance in operational numerical weather prediction systems still limits the number of channels we can use in hyperspectral sounders to only a few hundreds. To take the full advantage of such high-resolution infrared observations, a computationally efficient radiative transfer model is needed to facilitate satellite data assimilation. In recent years the programmable commodity graphics processing unit (GPU) has evolved into a highly parallel, multi-threaded, many-core processor with tremendous computational speed and very high memory bandwidth. The radiative transfer model is very suitable for the GPU implementation to take advantage of the hardware's efficiency and parallelism where radiances of many channels can be calculated in parallel in GPUs. In this paper, we develop a GPU-based high-performance radiative transfer model for the Infrared Atmospheric Sounding Interferometer (IASI) launched in 2006 onboard the first European meteorological polar-orbiting satellites, METOP-A. Each IASI spectrum has 8461 spectral channels. The IASI radiative transfer model consists of three modules. The first module for computing the regression predictors takes less than 0.004% of CPU time, while the second module for transmittance computation and the third module for radiance computation take approximately 92.5% and 7.5%, respectively. Our GPU-based IASI radiative transfer model is developed to run on a low-cost personal supercomputer with four GPUs with total 960 compute cores, delivering near 4 TFlops theoretical peak performance. By massively parallelizing the second and third modules, we reached 364x speedup for 1 GPU and 1455x speedup for all 4 GPUs, both with respect to the original CPU-based single-threaded Fortran code with the -O{sub 2} compiling optimization. The significant 1455x speedup using a computer with four GPUs means that the proposed GPU-based high-performance forward model is able to compute one day's amount of 1,296,000 IASI spectra within nearly 10 min, whereas the original single CPU-based version will impractically take more than 10 days. This model runs over 80% of the theoretical memory bandwidth with asynchronous data transfer. A novel CPU-GPU pipeline implementation of the IASI radiative transfer model is proposed. The GPU-based high-performance IASI radiative transfer model is suitable for the assimilation of the IASI radiance observations into the operational numerical weather forecast model.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

GAtor: A First-Principles Genetic Algorithm for Molecular Crystal Structure Prediction

We present the implementation of GAtor, a massively parallel, first-principles genetic algorithm (GA) for molecular crystal structure prediction. GAtor is written in Python and currently interfaces with the FHI-aims code to perform local optimizations and energy evaluations using dispersion-inclusive density functional theory (DFT). GAtor offers a variety of fitness evaluation, selection, crossover, and mutation schemes. Breeding operators designed specifically for molecular crystals provide a balance between exploration and exploitation. Evolutionary niching is implemented in GAtor by using machine learning to cluster the dynamically updated population by structural similarity and then employing a cluster-based fitness function. Evolutionary niching promotes uniform sampling of the potential energy surface by evolving several subpopulations, which helps overcome initial pool biases and selection biases (genetic drift). The various settings offered by GAtor increase the likelihood of locating numerous low-energy minima, including those located in disconnected, hard to reach regions of the potential energy landscape. The best structures generated are re-relaxed and re ranked using a hierarchy of increasingly accurate DFT functionals and dispersion methods. GAtor is applied to a chemically diverse set of four past blind test targets, characterized by different types of intermolecular interactions. Furthermore, the experimentally observed structures and other low-energy structures are found for all four targets. In particular, for Target II, 5-cyano-3-hydroxythiophene, the top ranked putative crystal structure is a Z' = 2 structure with PT symmetry and a scaffold packing motif, which has not been reported previously.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗