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PuLP/XtraPulp is software for partitioning graphs from several real-world problems. Graphs occur in several places in real world from road networks, social networks and scientific simulations. For efficient parallel processing these graphs have to be partitioned (split) with respect to metrics such as computation and communication costs. Our software allows such partitioning for massive graphs.
Abstract MF-LOGP, a new method for determining a single component octanol–water partition coefficients ( $$LogP$$ LogP ) is presented which uses molecular formula as the only input. Octanol–water partition coefficients are useful in many applications, ranging from environmental fate and drug delivery. Currently, partition coefficients are either experimentally measured or predicted as a function of structural fragments, topological descriptors, or thermodynamic properties known or calculated from precise molecular structures. The MF-LOGP method presented here differs from classical methods as it does not require any structural information and uses molecular formula as the sole model input. MF-LOGP is therefore useful for situations in which the structure is unknown or where the use of a low dimensional, easily automatable, and computationally inexpensive calculations is required. MF-LOGP is a random forest algorithm that is trained and tested on 15,377 data points, using 10 features derived from the molecular formula to make $$LogP$$ LogP predictions. Using an independent validation set of 2713 data points, MF-LOGP was found to have an average $$RMSE$$ RMSE = 0.77 ± 0.007, $$MAE$$ MAE = 0.52 ± 0.003, and $${R}^{2}$$ R 2 = 0.83 ± 0.003. This performance fell within the spectrum of performances reported in the published literature for conventional higher dimensional models ( $$RMSE$$ RMSE = 0.42–1.54, $$MAE$$ MAE = 0.09–1.07, and $${R}^{2}$$ R 2 = 0.32–0.95). Compared with existing models, MF-LOGP requires a maximum of ten features and no structural information, thereby providing a practical and yet predictive tool. The development of MF-LOGP provides the groundwork for development of more physical prediction models leveraging big data analytical methods or complex multicomponent mixtures. Graphical Abstract
Water saturation is an important indicator of contaminant distribution and plays a governing role in contaminant transport within the vadose zone. Understanding the water saturation distribution is critical for both remediation and contaminant flux monitoring in unsaturated environments. In this work we propose and demonstrate a method of remotely determining water saturation levels using gas phase partitioning tracers and time-lapse bulk electrical conductivity measurements. The theoretical development includes the partitioning chemistry for the tracers we demonstrate (ammonia and carbon dioxide), as well as a review of the petrophysical relationship governing how these tracers influence bulk conductivity. We also investigate methods of utilizing secondary information provided by electrical conductivity breakthrough magnitudes induced by the tracers. We test the method on clean, well characterized, intermediate-scale sand columns under controlled conditions. Results demonstrate the capability to predict partitioning coefficients and accurately monitor gas breakthrough curves along the length of the column according to the corresponding electrical conductivity response, leading to accurate water saturation estimates. This work is motivated by the need to develop effective characterization and monitoring techniques for contaminated deep vadose zone environments, and provides a proof-of-concept toward uniquely characterizing and monitoring water saturation levels at the field scale and in three-dimensions using electrical resistivity tomography.
Chromium and vanadium are stable in multiple valence states in natural systems, and their distribution between garnet and silicate melt is not well understood. Here, the partitioning and valence state of V and Cr in experimental garnet/melt pairs have been studied at 1.8-3.0 GPa, with variable oxygen fugacity between IW-1.66 and the Ru-RuO{sub 2} (IW+9.36) buffer. In addition, the valence state of V and Cr has been measured in several high-pressure (majoritic garnet up to 20 GPa) experimental garnets, some natural megacrystic garnets from the western United States, and a suite of mantle garnets from South Africa. The results show that Cr remains in trivalent in garnet across a wide range of oxygen fugacities. Vanadium, on the other hand, exhibits variable valence state from 2.5 to 3.7 in the garnets and from 3.0 to 4.0 in the glasses. The valence state of V is always greater in the glass than in the garnet. Moreover, the garnet/melt partition coefficient, D(V), is highest when V is trivalent, at the most reduced conditions investigated (IW-1.66 to FMQ). The V{sup 2.5+} measured in high P-T experimental garnets is consistent with the reduced nature of those metal-bearing systems. The low V valence state measured in natural megacrystic garnets is consistent with f{sub O{sub 2}} close to the IW buffer, overlapping the range of f{sub O{sub 2}} measured independently by Fe{sup 2+}/Fe{sup 3+} techniques on similar samples. However, the valence state of V measured in a suite of mantle garnets from South Africa is constant across a 3 log f{sub O{sub 2}} unit range (FMQ-1.8 to FMQ-4.5), suggesting that the valence state of V is controlled by the crystal chemistry of the garnets rather than f{sub O{sub 2}} variations. The compatibility of V and Cr in garnets and other deep mantle silicates indicates that the depletion of these elements in the Earth's primitive upper mantle could be due to partitioning into lower mantle phases as well as into metal.
Production cost models are often used for planning by simulating power system operations over long time horizons. The simulation of a day-ahead energy market can take several weeks to compute. Tractability improvements are often made through model simplifications, such as: reductions in transmission modeling detail, relaxation of commitment variable integrality, reductions in cost modeling detail, etc. One common simplification is to partition the simulation horizon so that weekly or monthly horizons can be simulated in parallel. However, horizon partitions are often executed with overlap periods of arbitrary and sometimes zero length. We calculate the time domain persistence of historical unit commitment decisions to inform time domain partitioning of production cost models. The results are implemented using PLEXOS production cost modeling software in an HPC environment to improve the computation time of simulations while maintaining solution integrity.
Partition Density Functional Theory is a method to calculate the energy and density of a molecule via self-consistent calculations on isolated fragments. At the start of this project, Partition Density Functional Theory (PDFT) had only been applied to one-dimensional model systems of non-interacting electrons. Its most appealing feature (the reason why PDFT was born in the first place) was that it allowed one to construct an internally-consistent Density Functional Theory (DFT) valid for non-integer electron numbers to be used in the context of Chemical Reactivity Theory. Many formal properties of the quantities entering the theory, such as partition potentials, were unknown when the project started. The connections with other fragment-based electronic structure methods, and especially with embedding theories, were unclear, and the potential of PDFT for fixing problems of approximate exchange-correlation functionals was unanticipated. Supported by grant DE-SC0005031, we made progress in developing, understanding, implementing, and applying PDFT. We discovered its potential for applications in situations where approximate DFT fails, such as when stretching bonds or when calculating the energy of weakly-interacting systems, both cases of importance for energy research applications. We extended PDFT in several directions (spin-densities, current densities, external electric and magnetic fields), and carried out many calculations on diatomic molecules and small clusters to test ideas for approximate non-additive functionals. As a result, we were able to propose physically-motivated fragment-density approximations for both covalent and weak bonds. Because many applications will increasingly benefit from efficient and accurate electronic-structure calculations via density-embedding techniques, the research results enabled by this grant should prove useful for addressing complex problems in a wide variety of fields, from chemistry to molecular biology and materials engineering.
The coal combusted at coal-fired power plants (CFPPs) contains several trace elements that impact human heath if released to the environment. Effective combinations of air pollution control devices (APCDs) and water pollution control devices (WPCDs) are critical to reducing these impacts. This work sampled pulverized CFPPs owned and operated by Louisville Gas & Electricity – Kentucky Utilities (LGE-KU) during baseload and cycling conditions. Next, an open-source and easy-to-implement trace element partitioning model was developed using publicly available datasets, literature studies of trace element partitioning, and sampling data to estimate trace element partitioning in APCDs to the gas, liquid, and solid phases exiting CFPPs. These estimates of the liquid phase trace element concentration in FGD wastewater were then used to estimate trace element behavior in WPCDs and evaluate treated wastewater effluent concentrations for compliance with the Effluent Limitation Guidelines (ELG) for the Steam Electric Generating Sector. Finally, cost estimates were developed for established and emerging wastewater treatment trains to identify the most cost-effective approaches for ELG compliance.
This report introduces partitioned communication, a new MPI 4.0 interface that enables early bird communication by overlapping communication and computation. By partitioning messages into smaller sub-messages, MPI can start partial data transfers early. Performance studies show that the RMA implementation outperforms the Persistent implementation, despite some constraints. This report details a new opt-in RMA implementation, offering a high-performance option for partitioned communication that imposes some additional limitations.
Abstract. Understanding the influence of land surface heterogeneity on surface water and energy fluxes is crucial for modeling earth system variability and change. This study investigates the effects of four dominant heterogeneity sources on land surface modeling, including atmospheric forcing (ATM), soil properties (SOIL), land use and land cover (LULC), and topography (TOPO). Our analysis focused on their impacts on the partitioning of precipitation (P) into evapotranspiration (ET) and runoff (R), partitioning of net radiation into sensible heat and latent heat, and corresponding water and energy fluxes. An initial set of 16 experiments were performed over the continental US (CONUS) using the E3SM land model (ELMv1) with different combinations of heterogeneous and homogeneous datasets. The Sobol' total and first-order sensitivity indices were utilized to quantify the relative importance of the four heterogeneity sources. Sobol' total sensitivity index measures the total heterogeneity effects induced by a given heterogeneity source, consisting of the contribution from its own heterogeneity (i.e., the first-order index) and its interactions with other heterogeneity sources. ATM and LULC are the most dominant heterogeneity sources in determining spatial variability of water and energy partitioning, mainly contributed by their own heterogeneity and slightly contributed by their interactions with other heterogeneity sources. Their heterogeneity effects are complementary, both spatially and temporally. The overall impacts of SOIL and TOPO are negligible, except TOPO dominates the spatial variability of R/P across the transitional climate zone between the arid western and humid eastern CONUS. Accounting for more heterogeneity sources improves the simulated spatial variability of water and energy fluxes when compared with ERA5-Land reanalysis dataset. An additional set of 13 experiments identified the most critical components within each heterogeneity source, which are precipitation, temperature, and longwave radiation for ATM, soil texture, and soil color for SOIL and maximum fractional saturated area parameter for TOPO.
The fundamental concepts of the strainrange partitioning approach to high temperature, low low-cycle fatigue are reviewed. Procedures are presented by which the partitioned strainrange versus life relationships for any material can be generated. Laboratory tests are suggested for further verifying the ability of the method of strainrange partitioning to predict life.
The vibration-rotation interaction coupling in diatomic molecules is analyzed and first-order expressions for the energy levels are deduced. Corrections to the partition function to account for this coupling are derived. The effects of long-range intermolecular forces due to induced dipole-induced dipole interactions, dipole-induced dipole interactions, charge-dipole interactions, and charge-charge interactions are considered. London's quantized oscillator model of the induced dipole-induced dipole interaction is developed. The partition function including effects of such dispersion forces is derived and is shown to lead to the virial equation of state. For a model combining the hard sphere and long-range attractive type potentials, this is found to lead to the van der Waals equation of state. The equation of state near the critical point is presented in reduced form (thermodynamic variables expressed in units of critical point values). Finally, approximate corrections to the electronic partition functions are derived to account for perturbations of excited electronic states induced by neighboring neutral particles, heavy ions, and fast electron collisions.
The method of strain range partitioning was applied to a series of torsional fatigue tests conducted on tubular 304 stainless steel specimens at 1200 F (649 C). Creep strain was superimposed on cycling strain, and the resulting strain range was partitioned into four components; completely reversed plastic shear strain followed by creep strain, creep strain followed by plastic strain and completely reversed creep strain. Each strain component was related to the cyclic life of the material. The paper describes the experimental procedure used to achieve strain partitioning and the torsional test results are compared to those obtained from axial tests. The damaging effects of the individual strain components were expressed by a linear life fraction rule. The shear strain plastic component showed the least detrimental factor when compared to creep strain reversal by plastic strain. In the latter case, a reduction of torsional fatigue life in the order of magnitude of 1.5 was observed.
The ultrahigh vacuum strain controlled thermal-mechanical strain cycling fatigue behavior of ASTAR 811C, 304 stainless steel and A-286 was studied. The step stress procedure of experimental strainrange partitioning was utilized to partition the inelastic strainranges for tests duplicating conditionings previously reported by TRW. An analytical method is described in which these partitioned inelastic strainrange data can be used to develop the four basic life relationships for these materials.
A study was made to assess the ability of the method of Strainrange Partitioning (SRP) to both correlate and predict high-temperature, low cycle fatigue lives of nickel base superalloys for gas turbine applications. The partitioned strainrange versus life relationships for uncoated Rene' 80 and cast IN 100 were also determined from the ductility normalized-Strainrange Partitioning equations. These were used to predict the cyclic lives of the baseline tests. The life predictability of the method was verified for cast IN 100 by applying the baseline results to the cyclic life prediction of a series of complex strain cycling tests with multiple hold periods at constant strain. It was concluded that the method of SRP can correlate and predict the cyclic lives of laboratory specimens of the nickel base superalloys evaluated in this program.
A study has been made to assess the ability of the method of Strainrange Partitioning (SRP) to both correlate and predict high-temperature low-cycle fatigue lives of nickel-base superalloys for gas turbine applications. SRP is shown to correlate the cyclic lives of the baseline tests to within factors of nearly two. The partitioned strainrage versus life relationships for uncoated Rene 80 and cast IN 100 have also been determined from the ductility normalized-strainrange partitioning equations. These were used to predict the cyclic lives of the baseline tests. Predicted and observed cyclic lives agreed to within factors of nearly three. The life predictability of the method is also verified for cast IN 100 by applying the baseline results to the cyclic-life prediction of a series of complex strain-cycling tests with multiple hold periods at constant strain. It is concluded that the method of SRP can correlate and predict the cyclic lives of laboratory specimens of the nickel-base superalloys evaluated in this program.
Experimental techniques for examining trace-element behavior are reviewed. Applications of these techniques are described for a variety of partition coefficients including: olivine/liquid, subcalcic pyroxene/liquid, calcic pyroxene/liquid, amphibole/liquid, plagioclase/liquid, alkali feldspar/liquid, garnet/liquid, apatite/liquid and whitlockite/liquid, ilmenite/liquid, armalcolite/liquid and pseudobrookite/liquid, magnetite/liquid and spinel/liquid, perovskite/liquid, and melilite/liquid partition coefficients. Partition coefficients between immiscible liquids are discussed and suggestions for further work are noted. A detailed bibliography is included.
The method of strain range partitioning was applied to a series of torsional fatigue tests conducted on tubular 304 stainless steel specimens at 1200 F (649 C). Creep strain was superimposed on cycling strain, and the resulting strain range was partitioned into four components: (1) completely reversed plastic shear strain, (2) plastic shear strain followed by creep strain, (3) creep strain followed by plastic strain, and (4) completely reversed creep strain. Each strain component was related to the cyclic life of the material. The experimental procedure used to achieve strain partitioning is described, and the torsional test results are compared to those obtained from axial tests. The damaging effects of the individual strain components were expressed by a linear life fraction rule.
An experimental study was carried out to measure partition coefficients for two rare-earth elements (Sm and Tm) and Sc among armalcolite, ilmenite, olivine and liquid coexisting in a system modeled on high-Ti mare basalt 74275. This 'primitive' sample was chosen for study because its major and trace element chemistry as well as its equilibrium phase relations at atmospheric pressure are known from previous studies. Beta-track analytical techniques were used so that partition coefficients could be measured in an environment whose bulk trace element composition is similar to that of the natural basalt. Partition coefficients for Cr and Mn were determined in the same experiments by microprobe analysis. The only equilibrium partial melting model appears to be one in which ilmenite is initially present in the source region but is consumed by melting before segregation of the high-Ti mare basalt liquid from the residue.