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A derivation of the "exact" two-point equations analogous to those used as a basis for one-point Reynolds-Averaged Navier-Stokes turbulence model for variable density, incompressible turbulence. The purpose is to present the statistical correlations that must be dealt with to yield a two-point, or alternatively, a spectral model of variable density turbulence., Comment: 15 pages, no figures

Charge transport in two zinc metal-organic frameworks (MOFs) has been investigated using periodic semiempirical molecular orbital calculations with the AM1* Hamiltonian. Restricted Hartree-Fock calculations underestimate the band gap (Koopmans theorem), which however becomes more realistic when the wavefunction is allowed to become unrestricted. Charge-transport simulations using propagation of the electron- or hole-density in imaginary time allow charge-transport paths to be determined, although the calculated mobilities must still be improved. In general, the techniques discussed appear to be useful for investigating electroactive MOFs., Comment: 17 pages, 8 figures, submitted to JCIM

We propose a novel method for variable selection in functional linear concurrent regression. Our research is motivated by a fisheries footprint study where the goal is to identify important time-varying socio-structural drivers influencing patterns of seafood consumption, and hence fisheries footprint, over time, as well as estimating their dynamic effects. We develop a variable selection method in functional linear concurrent regression extending the classically used scalar on scalar variable selection methods like LASSO, SCAD, and MCP. We show in functional linear concurrent regression the variable selection problem can be addressed as a group LASSO, and their natural extension; group SCAD or a group MCP problem. Through simulations, we illustrate our method, particularly with group SCAD or group MCP penalty, can pick out the relevant variables with high accuracy and has minuscule false positive and false negative rate even when data is observed sparsely, is contaminated with noise and the error process is highly non-stationary. We also demonstrate two real data applications of our method in studies of dietary calcium absorption and fisheries footprint in the selection of influential time-varying covariates.

As a shock wave propagates through a gas mixture, pressure, temperature, and density increase across the shock front. Rankine-Hugoniot (R-H) relations quantify these changes, correlating post-shock quantities with upstream conditions (pre-shock) and incident shock Mach number [1-5]. These equations describe a calorically perfect gas, but deliver a good approximation for real gases, provided the upstream conditions are well-characterized with a thermodynamic mixing model. Two classic thermodynamic models of gas mixtures are Dalton's law of partial pressures and Amagat's law of partial volumes [6]. Here we show that neither thermodynamic model can accurately predict the post-shock quantities of interest (temperature and pressure), on time scales much longer than those associated with the shock front passage, due to their implicit assumptions about behavior on the molecular level, including mixing reversibility. We found that in non-reacting binary mixtures of sulfur hexafluoride (SF6) and helium (He), kinetic molecular theory (KMT) can be used to quantify the discrepancies found between theoretical and experimental values for post-shock pressure and temperature. Our results demonstrate the complexity of analyzing shock wave interaction with two highly disparate gases, while also providing starting points for future theoretical and experimental work and validation of numerical simulations., Comment: 13 pages including References and Tables with 4 figures. Tables are displayed before the References section

We present a study of buoyancy-driven variable-density homogeneous turbulence, using a two-point spectral closure model. We compute the time-evolution of the spectral distribution in wavenumber $k$ of the correlation of density and specific-volume $b(k)$, the mass flux $\bm{a}(k)$, and the turbulent kinetic energy $E(k)$, using a set of coupled equations. Under the modeling assumptions, each dynamical variable has two coefficients governing spectral transfer among modes. In addition, the mass flux $\bm{a}(k)$ has two coefficients governing the drag between the two fluids. Using a prescribed initial condition for $b(k)$ and starting from a quiescent flow, we first evaluate the relative importance of the different coefficients used to model this system, and their impact on the statistical quantities. We next assess the accuracy of the model, relative to Direct Numerical simulation of the complete hydrodynamical equations, using $b$, ${\bm a}$ and $E$ as metrics. We show that the model is able to capture the spectral distribution and global means of all three statistical quantities at both low and high Atwood number for a set of optimized coefficients. The optimization procedure also permits us to discern a minimal set of four coefficients which are sufficient to yield reasonable results while pointing to the mechanisms that dominate the mixing process in this problem., Comment: 15 pages, 11 figures

We compare results from a spectral model for non-stationary, inhomogeneous turbulence (Besnard et al., Theor. Comp. Fluid. Dyn., vol. 8, pp 1-35, 1996) with Direct Numerical Simulation (DNS) data of a shear-free mixing layer (SFML) (Tordella et al., Phys. Rev. E, vol. 77, 016309, 2008). The SFML is used as a test case in which the efficacy of the model closure for the physical-space transport of the fluid velocity field can be tested in a flow with inhomogeneity, without the additional complexity of mean-flow coupling. The model is able to capture certain features of the SFML quite well for intermediate to long-times, including the evolution of the mixing-layer width and turbulent kinetic energy. At short-times, and for more sensitive statistics such as the generation of the velocity field anisotropy, the model is less accurate. We present arguments, supported by the DNS data, that a significant cause of the discrepancies is the local approximation to the intrinsically non-local pressure-transport in physical-space that was made in the model, the effects of which would be particularly strong at short-times when the inhomogeneity of the SFML is strongest.

We introduce the notion of a \emph{resolution supported on a poset}. When the poset is a CW-poset, i.e. the face poset of a regular CW-complex, we recover the notion of cellular resolution as introduced by Bayer and Sturmfels. Work of Reiner and Welker, and of Velasco, has shown that there are monomial ideals whose minimal free resolutions are not cellular, hence cannot be supported on any CW-poset. We show that for any monomial ideal there is a \emph{homology CW-poset} that supports a minimal free resolution of the ideal. This allows one to extend to every minimal resolution, essentially verbatim, techniques initially developed to study cellular resolutions. As two demonstrations of this process, we show that minimal resolutions of toric rings are supported on what we call toric hcw-posets, and we give a new combinatorial proof of a fundamental result of Miller on the relationship between Artininizations and Alexander duality of monomial ideals., Comment: The published version of this paper, Trans. Amer. Math. Soc. 371:3995--4027 (2019), claimed incorrectly that Theorem 7.1 is a new result when in fact it is a known consequence of a result of Ezra Miller. In this version we fix this and provide the appropriate references

We investigate the first and second moments of the inverse participation ratio (IPR) for all eigenvectors of the Laplacian on finite random regular graphs with $n$ vertices and degree $z$. By exactly diagonalizing a large set of $z$-regular graphs, we find that as $n$ becomes large, the mean of the inverse participation ratio on each graph, when averaged over a large ensemble of graphs, approaches the numerical value $3$. This universal number is understood as the large-$n$ limit of the average of the quartic polynomial corresponding to the IPR over an appropriate $(n-2)$-dimensional hypersphere of $\mathbb{R}^n$. For a large, but not exhaustive ensemble of graphs, the mean variance of the inverse participation ratio for all graph Laplacian eigenvectors deviates from its continuous hypersphere average due to large graph-to-graph fluctuations that arise from the existence of highly localized modes., Comment: 24 pages, 10 figures, fixed typos and included new arguments on graph eigenvector distribution

Let $P$ be a finite partially ordered set with unique minimal element $\hat{0}$. We study the Betti poset of $P$, created by deleting elements $q\in P$ for which the open interval $(\hat{0}, q)$ is acyclic. Using basic simplicial topology, we demonstrate an isomorphism in homology between open intervals of the form $(\hat{0},p)\subset P$ and corresponding open intervals in the Betti poset. Our motivating application is that the Betti poset of a monomial ideal's lcm-lattice encodes both its $\mathbb{Z}^{d}$-graded Betti numbers and the structure of its minimal free resolution. In the case of rigid monomial ideals, we use the data of the Betti poset to explicitly construct the minimal free resolution. Subsequently, we introduce the notion of rigid deformation, a generalization of Bayer, Peeva, and Sturmfels' generic deformation.

We have investigated the conductance properties of C60-containing self-assembled monolayers (SAMs), which are used in organic field-effect transistors, employing a combination of molecular-dynamics simulations, semiempirical electronic structure calculations and Landauer transport theory. The results reveal the close relation between the transport characteristics and the structural and electronic properties of the SAM. Furthermore, both local pathways of charge transport in the SAMs and the influence of structural fluctuations are analyzed., Comment: 10 figures

We use the natural homeomorphism between a regular CW-complex X and its face poset P_X to establish a canonical isomorphism between the cellular chain complex of X and the result of applying the poset construction of arXiv:0806.4532v1 to P_X. For a monomial ideal whose free resolution is supported on a regular CW-complex, this isomorphism allows the free resolution of the ideal to be realized as a CW-poset resolution. Conversely, any CW-poset resolution of a monomial ideal gives rise to a resolution supported on a regular CW-complex.

In this paper we investigate the class of rigid monomial ideals. We give a characterization of the minimal free resolutions of certain classes of these ideals. Specifically, we show that the ideals in a particular subclass of rigid monomial ideals are lattice-linear and thus their minimal resolution can be constructed as a poset resolution. We then use this result to give a description of the minimal free resolution of a larger class of rigid monomial ideals by using $\mathcal{L}(n)$, the lattice of all lcm-lattices of monomial ideals with $n$ generators. By fixing a stratum in $\mathcal{L}(n)$ where all ideals have the same total Betti numbers we show that rigidity is a property which is upward closed in $\mathcal{L}(n)$. Furthermore, the minimal resolution of all rigid ideals contained in a fixed stratum is shown to be isomorphic to the constructed minimal resolution., Comment: 15 pages, 4 figures

We use the theory of poset resolutions to construct the minimal free resolution of an arbitrary stable monomial ideal in the polynomial ring whose coefficients are from a field. This resolution is recovered by utilizing a poset of Eliahou-Kervaire admissible symbols associated to a stable ideal. The structure of the poset under consideration is quite rich and in related analysis, we exhibit a regular CW complex which supports a minimal cellular resolution of a stable monomial ideal., Comment: 25 pages, 2 figures

We introduce the class of lattice-linear monomial ideals and use the LCM-lattice to give an explicit construction for their minimal free resolution. The class of lattice-linear ideals includes (among others) the class of monomial ideals with linear free resolution and the class of Scarf monomial ideals. Our main tool is a new construction by Tchernev that produces from a map of posets $\eta:P\lra\mbb{N}^n$ a sequence of multigraded modules and maps., Comment: 26 pages, with an appendix by Alexandre Tchernev

Since man was first determined to walk on the moon, simulating the lunar environment became a priority. Providing an accurate reduced gravity environment is crucial for astronaut training and hardware testing. This presentation will follow the development of reduced gravity simulators to a final comparison of environments between the currently used systems. During the Apollo program era, multiple systems were built and tested, with several NASA centers having their own unique device. These systems ranged from marionette-like suspension devices where the subject laid on his side, to pneumatically driven offloading harnesses, to parabolic flights. However, only token comparisons, if any, were made between systems. Parabolic flight allows the entire body to fall at the same rate, giving an excellent simulation of reduced gravity as far as the biomechanics and physical perceptions are concerned. While the effects are accurate, there is limited workspace, limited time, and high cost associated with these tests. With all mechanical offload systems only the parts of the body that are actively offloaded feel any reduced gravity effects. The rest of the body still feels the full effect of gravity. The Partial Gravity System (Pogo) is the current ground-based offload system used to training and testing at the NASA Johnson Space Center. The Pogo is a pneumatic type system that allows for offloaded motion in the z-axis and free movement in the x-axis, but has limited motion in the y-axis. The pneumatic system itself is limited by cylinder stroke length and response time. The Active Response Gravity Offload System (ARGOS) is a next generation groundbased offload system, currently in development, that is based on modern robotic manufacturing lines. This system is projected to provide more z-axis travel and full freedom in both the x and y-axes. Current characterization tests are underway to determine how the ground-based offloading systems perform, how they compare to parabolic flights, and which of the systems is preferable for specific uses. These tests were conducted with six degree of freedom robots and manual inputs. Initial results show a definitive difference in abilities of the two offload systems.

Suited human performance studies in reduced gravity environments to date include limited observations from Apollo Lunar surface Extravehicular Activities (EVA) and from previous studies conducted in partial gravity simulation environments. The Constellation Program EVA Systems Project office has initiated tests to develop design requirements for the next generation Lunar EVA suit. Theses studies were conducted in the Space Vehicle Mock-Up Facility (SVMF) at Johnson Space Center from which the results provided recommendations for suit weight, mass, center of gravity, pressure, and suit kinematic constraints that optimize human performance in partial gravity environments.

The response of the small scales of isotropic turbulence to periodic large scale forcing is studied using two-point closures. The frequency response of the turbulent kinetic energy and dissipation rate, and the phase shifts between production, energy and dissipation are determined as functions of Reynolds number. It is observed that the amplitude and phase of the dissipation exhibit nontrivial frequency and Reynolds number dependence that reveals a filtering effect of the energy cascade. Perturbation analysis is applied to understand this behavior which is shown to depend on distant interactions between widely separated scales of motion. Finally, the extent to which finite dimensional models (standard two-equation models and various generalizations) can reproduce the observed behavior is discussed.