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Modeling Multi-Step Organic Reactions: Can Density Functional Theory Deliver Misleading Chemistry?
Many organic reactions are characterized by a complex mechanism with a variety of transition states and intermediates of different chemical natures. Their correct and accurate theoretical characterization critically depends on the accuracy of the computational method used. In this work, we study a complex ambimodal cycloaddition with five transition states, two intermediates, and three products, and we ask whether density functional theory (DFT) can provide a correct description of this type of complex and multifaceted reaction. Our work fills a gap in that most systematic benchmarks of DFT for chemical reactions have considered much simpler reactions. Our results show that many density functionals not only lead to seriously large errors but also differ from one another in predicting whether the reaction is ambimodal. Only a few of the available functionals provide a balanced description of the complex and multifaceted reactions. The parameters varied in the tested functionals are the ingredients, the treatment of medium-range and nonlocal correlation energy, and the inclusion of Hartree–Fock exchange. Furthermore, these results show a clear need for more benchmarks on the mechanisms of large molecules in complex reactions.
Dark matter density profiles in dwarf galaxies: linking Jeans modelling systematics and observation
ABSTRACT The distribution of dark matter in dwarf galaxies can have important implications on our understanding of galaxy formation as well as the particle physics properties of dark matter. However, accurately characterizing the dark matter content of dwarf galaxies is challenging due to limited data and complex dynamics that are difficult to accurately model. In this paper, we apply spherical Jeans modelling to simulated stellar kinematic data of spherical, isotropic dwarf galaxies with the goal of identifying the future observational directions that can improve the accuracy of the inferred dark matter distributions in the Milky Way dwarf galaxies. We explore how the dark matter inference is affected by the location and number of observed stars as well as the line-of-sight velocity measurement errors. We use mock observation to demonstrate the difficulty in constraining the inner core/cusp of the dark matter distribution with data sets of fewer than 10 000 stars. We also demonstrate the need for additional measurements to make robust estimates of the expected dark matter annihilation signal strength. For the purpose of deriving robust indirect detection constraints, we identify Ursa Major II, Ursa Minor, and Draco as the systems that would most benefit from additional stars being observed.
Analytical spectral density of the Sachdev-Ye-Kitaev model at finite N
Not Available
Symmetry of Cosmological Observables, a Mirror World Dark Sector, and the Hubble Constant
We find that a uniform scaling of the gravitational free-fall rates and photon-electron scattering rate leaves most dimensionless cosmological observables nearly invariant. This result opens up a new approach to reconciling cosmic microwave background and large-scale structure observations with high values of the Hubble constant H0: Find a cosmological model in which the scaling transformation can be realized without violating any measurements of quantities not protected by the symmetry. A “mirror world” dark sector allows for effective scaling of the gravitational free-fall rates while respecting the measured mean photon density today. Further model building might bring consistency with the two constraints not yet satisfied: the inferred primordial abundances of deuterium and helium.
Leveraging spontaneous potential and neutron density porosity logs to construct a geocellular model: An example from the thick Cypress Sandstone at Noble Field, Illinois
The use of spontaneous potential and porosity logs to create a geocellular model populated with porosity values and a method to populate the model with permeability values based on the porosity values, including a comparison of permeability and porosity values from the geocellular model and core.
Implemented advance Surface-Hopping functional in time dependent Density Functional Theory (TDDFT) simulator package for modeling of nonlinear X-ray spectroscopy in complex molecular materials
Abstract not provided.
Algorithms for Handling Low-density Plasmas in PERSEUS with Tabular Material Models.
Abstract not provided.
Probability density function shape sensitivity in the statistical modeling of turbulent particle dispersion
The performance of a recently introduced statistical transport model for turbulent particle dispersion is studied here for rigid particles injected into a round turbulent jet. Both uniform and isosceles triangle pdfs are used. The statistical sensitivity to parcel pdf shape is demonstrated.
Normalization of Gravitational Acceleration Models
Unlike the uniform density spherical shell approximations of Newton, the con- sequence of spaceflight in the real universe is that gravitational fields are sensitive to the nonsphericity of their generating central bodies. The gravitational potential of a nonspherical central body is typically resolved using spherical harmonic approximations. However, attempting to directly calculate the spherical harmonic approximations results in at least two singularities which must be removed in order to generalize the method and solve for any possible orbit, including polar orbits. Three unique algorithms have been developed to eliminate these singularities by Samuel Pines [1], Bill Lear [2], and Robert Gottlieb [3]. This paper documents the methodical normalization of two1 of the three known formulations for singularity-free gravitational acceleration (namely, the Lear [2] and Gottlieb [3] algorithms) and formulates a general method for defining normalization parameters used to generate normalized Legendre Polynomials and ALFs for any algorithm. A treatment of the conventional formulation of the gravitational potential and acceleration is also provided, in addition to a brief overview of the philosophical differences between the three known singularity-free algorithms.
Analytical Round Robin for Elastic-Plastic Analysis of Surface Cracked Plates: Phase I Results
An analytical round robin for the elastic-plastic analysis of surface cracks in flat plates was conducted with 15 participants. Experimental results from a surface crack tension test in 2219-T8 aluminum plate provided the basis for the inter-laboratory study (ILS). The study proceeded in a blind fashion given that the analysis methodology was not specified to the participants, and key experimental results were withheld. This approach allowed the ILS to serve as a current measure of the state of the art for elastic-plastic fracture mechanics analysis. The analytical results and the associated methodologies were collected for comparison, and sources of variability were studied and isolated. The results of the study revealed that the J-integral analysis methodology using the domain integral method is robust, providing reliable J-integral values without being overly sensitive to modeling details. General modeling choices such as analysis code, model size (mesh density), crack tip meshing, or boundary conditions, were not found to be sources of significant variability. For analyses controlled only by far-field boundary conditions, the greatest source of variability in the J-integral assessment is introduced through the constitutive model. This variability can be substantially reduced by using crack mouth opening displacements to anchor the assessment. Conclusions provide recommendations for analysis standardization.
Normalization and Implementation of Three Gravitational Acceleration Models
Unlike the uniform density spherical shell approximations of Newton, the consequence of spaceflight in the real universe is that gravitational fields are sensitive to the asphericity of their generating central bodies. The gravitational potential of an aspherical central body is typically resolved using spherical harmonic approximations. However, attempting to directly calculate the spherical harmonic approximations results in at least two singularities that must be removed to generalize the method and solve for any possible orbit, including polar orbits. Samuel Pines, Bill Lear, and Robert Gottlieb developed three unique algorithms to eliminate these singularities. This paper documents the methodical normalization of two of the three known formulations for singularity-free gravitational acceleration (namely, the Lear and Gottlieb algorithms) and formulates a general method for defining normalization parameters used to generate normalized Legendre polynomials and Associated Legendre Functions (ALFs) for any algorithm. A treatment of the conventional formulation of the gravitational potential and acceleration is also provided, in addition to a brief overview of the philosophical differences between the three known singularity-free algorithms.
Computational Aerothermal Modeling and Simulation of Hypersonic, Low-density Flows for the ADEPT Drag Modulated Aerocapture Mission
Drag Modulated Aerocapture (DMA) for Venus orbiter missions relies on the deployable aeroshell ADEPT to perform orbit insertion Delta-V
Modeling shock-driven reaction in low density non-energetic polymeric materials.
Abstract not provided.
Multiphase transport model predictions of isobaric collisions with nuclear structure from density functional theory
Isobaric $^{96}_{44}$Ru + $^{96}_{44}$Ru and $^{96}_{40}$Zr + $^{96}_{40}$Zr collisions were performed at the Relativistic Heavy Ion Collider in 2018. Using the “a multiphase transport” model with nuclear structures calculated by the density functional theory (DFT), we make predictions for the charged hadron multiplicity distributions and elliptic azimuthal anisotropies in these collisions. Furthermore, emphases are put on the relative differences between the two collision systems that can decisively discriminate DFT nuclear distributions from the commonly used Woods-Saxon densities.
Understanding surfaces and interfaces in nanocomposites of silicone and barium titanate through experiments and modeling
Barium titanate (BTO) is a ferroelectric perovskite used in electronics and energy storage systems because of its high dielectric constant. Decreasing the BTO particle size was shown to increase the dielectric constant of the perovskite, which is an intriguing but contested result. We investigated this result by fabricating silicone-matrix nanocomposite specimens containing BTO particles of decreasing diameter. Furthermore, density functional theory modeling was used to understand the interactions at the BTO particle surface. Combining results from experiments and modeling indicated that polymer type, particle surface interactions, and particle surface structure can influence the dielectric properties of polymer-matrix nanocomposites containing BTO.