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At least 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Tensor renormalization group approach to the $O(2)$ models via symmetry-twisted partition functions

We investigate critical phenomena in the $O(2)$ models using symmetry-twisted partition functions that can be efficiently computed within the tensor renormalization group framework. We first demonstrate, taking the three-dimensional model as an example, that symmetry-twisted partition functions detect the spontaneous breaking of global continuous symmetry. We then consider the same model in two dimensions, where the Berezinskii--Kosterlitz--Thouless (BKT) transition occurs. Since symmetry-twisted partition functions directly provide the helicity modulus at a finite twist angle, we determine the BKT transition point. These results are presented based on Ref.~\cite{Akiyama:2026dzg}. Finally, in addition to the original paper~\cite{Akiyama:2026dzg}, we apply this approach to the two-dimensional generalized $O(2)$ model and confirm that it successfully identifies the phase transitions between the ferromagnetic and nematic phases, as well as between the nematic and paramagnetic phases.

Akiyama, Shinichiro [Tsukuba U., CCS; Tokyo U., IC↗
DOE OSTI2025

The effects of photosynthetic rate on respiration in light, starch/sucrose partitioning, and other metabolic fluxes within photosynthesis

In the future, plants may encounter increased light and elevated CO 2 levels. How consequent alterations in photosynthetic rates will impact fluxes in photosynthetic carbon metabolism remains uncertain. Respiration in light ( R L ) is pivotal in plant carbon balance and a key parameter in photosynthesis models. Understanding the dynamics of photosynthetic metabolism and R L under varying environmental conditions is essential for optimizing plant growth and agricultural productivity. However, measuring R L under high light and high CO 2 (HLHC) conditions poses challenges using traditional gas exchange methods. In this study, we employed isotopically nonstationary metabolic flux analysis (INST-MFA) to estimate RL and investigate photosynthetic carbon flux, unveiling nuanced adjustments in Camelina sativa under HLHC. Despite numerous flux alterations in HLHC, RL remained stable. HLHC affects several factors influencing RL, such as starch and sucrose partitioning, v o /v c ratio, triose phosphate partitioning, and hexose kinase activity. Analysis of A/C i curve operational points reveals that HLHC’s major changes primarily stem from CO 2 suppressing photorespiration. Integration of these fluxes into a simplified model predicts changes in CBC labeling under HLHC. This study extends our prior discovery that incomplete CBC labeling is due to unlabeled carbon reimported during R L , offering insights into manipulating labeling through adjustments in photosynthetic rates.

Elevated CO2↗
DOE OSTI2018

Distinct Contributions of Ice Nucleation, Large-Scale Environment, and Shallow Cumulus Detrainment to Cloud Phase Partitioning With NCAR CAM5

Mixed-phase clouds containing both liquid droplets and ice particles occur frequently at high latitudes and in the midlatitude storm track regions. Simulations of the cloud phase partitioning between liquid and ice hydrometeors in state-of-the-art global climate models are still associated with large biases. For this study, the phase partitioning in terms of liquid mass phase ratio (MPR liq , defined as the ratio of liquid mass to total condensed water mass) simulated from the NCAR Community Atmosphere Model version 5 (CAM5) is evaluated against the observational data from A-Train satellite remote sensors. Modeled MPR liq is significantly lower than observations on the global scale, especially in the Southern Hemisphere (e.g., Southern Ocean and the Antarctic). Sensitivity tests with CAM5 are conducted to investigate the distinct contributions of heterogeneous ice nucleation, shallow cumulus detrainment, and large-scale environment (e.g., winds, temperature, and water vapor) to the low MPR liq biases. Our results show that an aerosol-aware ice nucleation parameterization increases the MPR liq especially at temperatures colder than -20°C and significantly improves the model agreements with observations in the Polar regions in summer. The decrease of threshold temperature over which all detrained cloud water is liquid from 268 to 253 K enhances the MPR liq and improves the MPR liq mostly over the Southern Ocean. By constraining water vapor in CAM5 toward reanalysis, modeled low biases in many geographical regions are largely reduced through a significant decrease of cloud ice mass mixing ratio.

47 OTHER INSTRUMENTATION↗
DOE OSTI2023

Glucose assimilation rate determines the partition of flux at pyruvate between lactic acid and ethanol in Saccharomyces cerevisiae

Engineered Saccharomyces cerevisiae expressing a lactic acid dehydrogenase can metab- olize pyruvate into lactic acid. However, three pyruvate decarboxylase (PDC) isozymes drive most carbon flux toward ethanol rather than lactic acid. Deletion of endoge- nous PDCs will eliminate ethanol production, but the resulting strain suffers from C 2 auxotrophy and struggles to complete a fermentation. Engineered yeast assimilating xylose or cellobiose produce lactic acid rather than ethanol as a major product with- out the deletion of any PDC genes. We report here that sugar flux, but not sensing, contributes to the partition of flux at the pyruvate branch point in S. cerevisiae express- ing the Rhizopus oryzae lactic acid dehydrogenase (LdhA). While the membrane glucose sensors Snf3 and Rgt2 did not play any direct role in the option of predominant product, the sugar assimilation rate was strongly correlated to the partition of flux at pyruvate: fast sugar assimilation favors ethanol production while slow sugar assimilation favors lactic acid. Applying this knowledge, we created an engineered yeast capable of simultaneously converting glucose and xylose into lactic acid, increasing lactic acid production to approximately 17 g L –1 from the 12 g L –1 observed during sequential consumption of sugars. This work elucidates the carbon source-dependent effects on product selection in engineered yeast.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2019

An adaptive, multivariate partitioning algorithm for global optimization of nonconvex programs

We develop an adaptive, multivariate partitioning algorithm for solving nonconvex, Mixed-Integer Nonlinear Programs (MINLPs) with polynomial functions to global optimality. In particular, we present an iterative algorithm that exploits piecewise, convex relaxation approaches via disjunctive formulations to solve MINLPs that is different than conventional spatial branch-and-bound approaches. The algorithm partitions the domains of variables in an adaptive and non-uniform manner at every iteration to focus on productive areas of the search space. Furthermore, domain reduction techniques based on sequential, optimization-based bound-tightening and piecewise relaxation techniques, as a part of a presolve step, are integrated into the main algorithm. Finally, we demonstrate the effectiveness of the algorithm on well-known benchmark problems (including Pooling and Blending instances) from MINLPLib and compare our algorithm with state-of-the-art global optimization solvers. With our novel approach, we solve several large-scale instances, some of which are not solvable by state-of-the-art solvers. We also succeed in reducing the best known optimality gap for a hard, generalized pooling problem instance.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

The Effect of a Partitioning Process on the Reversed Austenite and Mechanical Properties of Fe-13Cr-3Ni-2Cu-0.1C Alloy

A quenching–tempering–partitioning (Q–T–P) process was performed on a Fe-13Cr-3Ni-2Cu-0.1C alloy to investigate the effect of the partitioning process on the reversed austenite and mechanical properties. A quenching and tempering (Q–T) process was also carried out for comparison. The amount and characteristics of the reversed austenite were studied with XRD and TEM. The results showed that the volume fraction of reversed austenite in the Q–T–P-treated samples was higher than that in the Q–T-treated ones. Finer film-like and blocky austenite formed in the Q–T–P-treated samples, and fine Cu-rich precipitates were also well distributed in the matrix. However, wide band and blocky austenite formed in the Q–T-treated samples. Hence, the Q–T–P-treated samples had better comprehensive mechanical properties than the Q–T-treated ones.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Orbital-enriched flat-top partition of unity method for the Schrödinger eigenproblem

Quantum mechanical calculations require the repeated solution of a Schrödinger equation for the wavefunctions of the system, from which materials properties follow. Recent work has shown the effectiveness of enriched finite element type Galerkin methods at significantly reducing the degrees of freedom required to obtain accurate solutions. However, time to solution has been adversely affected by the need to solve a generalized rather than standard eigenvalue problem and the ill-conditioning of associated system matrices. In this work, we address both issues by proposing a stable and efficient orbital-enriched partition of unity method to solve the Schrödinger boundary-value problem in a parallelepiped unit cell subject to Bloch-periodic boundary conditions. In the proposed partition of unity method, the three-dimensional domain is covered by overlapping patches, with a compactly-supported weight function associated with each patch. A key ingredient in our approach is the use of non-negative weight functions that possess the flat-top property, i.e., each weight function is identically equal to unity over some finite subset of its support. This flat-top property provides a pathway to devise a stable approximation over the whole domain. On each patch, we use $p$th degree orthogonal (Legendre) polynomials that ensure $p$th order completeness, and in addition include eigenfunctions of the radial Schrödinger equation. Furthermore, we adopt a variational lumping approach to construct a (block-)diagonal overlap matrix that yields a standard eigenvalue problem for which there exist efficient eigensolvers. The accuracy, stability, and efficiency of the proposed method is demonstrated for the Schrödinger equation with a harmonic potential as well as a localized Gaussian potential. In conclusion, we show that the proposed approach delivers optimal rates of convergence in the energy, and the use of orbital enrichment significantly reduces the number of degrees of freedom for a given desired accuracy in the energy eigenvalues while the stability of the enriched approach is fully maintained.

42 ENGINEERING↗
DOE OSTI2016

Partition of unity finite element method for quantum mechanical materials calculations

The current state of the art for large-scale quantum-mechanical simulations is the planewave (PW) pseudopotential method, as implemented in codes such as VASP, ABINIT, and many others. However, since the PW method uses a global Fourier basis, with strictly uniform resolution at all points in space, it suffers from substantial inefficiencies in calculations involving atoms with localized states, such as first-row and transition-metal atoms, and requires significant nonlocal communications, which limit parallel efficiency. Real-space methods such as finite-differences (FD) and finite-elements (FE) have partially addressed both resolution and parallel-communications issues but have been plagued by one key disadvantage relative to PW: excessive number of degrees of freedom (basis functions) needed to achieve the required accuracies. In this paper, we present a real-space partition of unity finite element (PUFE) method to solve the Kohn–Sham equations of density functional theory. In the PUFE method, we build the known atomic physics into the solution process using partition-of-unity enrichment techniques in finite element analysis. The method developed herein is completely general, applicable to metals and insulators alike, and particularly efficient for deep, localized potentials, as occur in calculations at extreme conditions of pressure and temperature. Full self-consistent Kohn–Sham calculations are presented for LiH, involving light atoms, and CeAl, involving heavy atoms with large numbers of atomic-orbital enrichments. We find that the new PUFE approach attains the required accuracies with substantially fewer degrees of freedom, typically by an order of magnitude or more, than the PW method. As a result, we compute the equation of state of LiH and show that the computed lattice constant and bulk modulus are in excellent agreement with reference PW results, while requiring an order of magnitude fewer degrees of freedom to obtain.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Pore space partition of metal-organic frameworks for gas storage and separation

Pore space partition (PSP) concept is a synthetic design concept and can also serve as a structure analysis method useful for next-step synthetic planning and execution. PSP provides an integrated chemistry-topology-focused tool to design new materials platforms. While PSP is no less effective for making large-pore materials, the growing importance of small-molecule gas storage and separation for green-energy applications provides impetus for developing small-pore materials for which the PSP strategy is uniquely suited. Currently, the best embodiment of the PSP concept is the partitioned-acs (pacs) platform in which both fine or coarse adjustments to the building blocks have sparked a transformation of a prototype framework into a huge and continuously expanding family of chemically robust materials with controllable pore metrics and functionalities suitable for tailored applications. The pacs compositional diversity results from the platform’s intrinsic multi-module nature, geometric flexibility and tolerance towards individual module variations, and mutual structure-directing effects among various modules, all of which combine to enable the molecular-level uniform co-assemblies of chemical components rarely seen together elsewhere. Here, in this contribution, we present an overview of different pore space engineering methods and how different MOF materials have contributed to important advances in chemical stability, industrial gas storage and gas separation. In particular, we will focus on synthetic assembly of the pacs system, highlighting the differences of pacs materials from other MOF platforms and advantages of pacs materials in enhancing various MOF properties.

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

A mesoscale crystal plasticity model to predict room-temperature deformation and martensitic transformation of high-strength Quenching and Partitioning (Q&P) Steels and validation with synchrotron X-ray diffraction

Renowned for the superior mechanical properties and adeptness at cold-forming, Quenching and Partitioning (QP) steels have gained prominence as a promising candidate material in fabricating safety-critical components in various industries. The pertinent research on QP steels focus on the martensitic transformation of the Retained Austenite (RA) phase during cold-forming, a crucial mechanism that substantially influences the overall strength and ductility of QP steels. The austenite stability and transformation rate heavily rely on the local strain path and the initial microstructure, which is challenging for analytical prediction. In this paper, a mesoscale model is developed to capture the deformation and transformation kinetics of QP steels inside the microstructure. The model integrates the detailed explicit microstructure, acquired from characterization experiments, into a high-resolution finite element (FE) mesh. It distinctly model the deformation and interaction between the various phases and the effect on the transformation of RA. The model is validated with high energy X-ray diffraction (HEXRD) data, and shows excellent capability in predicting the asymmetric stress-strain behavior under uniaxial tension and compression, as well as the martensitic transformation rate. The model is used to investigate the strain and load partitioning effect of surrounding matrix to the transformation of RA, offering insights into the complex behavior of QP980 and facilitates further material development.

36 MATERIALS SCIENCE↗
DOE OSTI2017

A stable partitioned FSI algorithm for rigid bodies and incompressible flow. Part I: Model problem analysis

A stable partitioned algorithm is developed for fluid-structure interaction (FSI) problems involving viscous incompressible flow and rigid bodies. This added-mass partitioned (AMP) algorithm remains stable, without sub-iterations, for light and even zero mass rigid bodies when added-mass and viscous added-damping effects are large. The scheme is based on a generalized Robin interface condition for the fluid pressure that includes terms involving the linear acceleration and angular acceleration of the rigid body. Added mass effects are handled in the Robin condition by inclusion of a boundary integral term that depends on the pressure. Added-damping effects due to the viscous shear forces on the body are treated by inclusion of added-damping tensors that are derived through a linearization of the integrals defining the force and torque. Added-damping effects may be important at low Reynolds number, or, for example, in the case of a rotating cylinder or rotating sphere when the rotational moments of inertia are small. In this second part of a two-part series, the general formulation of the AMP scheme is presented including the form of the AMP interface conditions and added-damping tensors for general geometries. A fully second-order accurate implementation of the AMP scheme is developed in two dimensions based on a fractional-step method for the incompressible Navier-Stokes equations using finite difference methods and overlapping grids to handle the moving geometry. Here, the numerical scheme is verified on a number of difficult benchmark problems.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Active Thermochemical Tables: The Partition Function of Hydroxymethyl (CH 2 OH) Revisited

The best currently available set of temperature-dependent non-rigid rotor anharmonic oscillator (NRRAO) thermochemical and thermophysical properties of hydroxymethyl radical is presented. The underlying partition function relies on a critically evaluated complement of accurate experimental and theoretical data, and is constructed using a two-pronged strategy that combines contributions from large amplitude motions obtained from direct counts, with contributions from the other internal modes of motion obtained from analytic NRRAO expressions. The contributions from the two strongly coupled large-amplitude motions of CH 2 OH, OH torsion and CH 2 wag, are based on energy levels obtained by solving the appropriate two-dimensional projection of a fully-dimensional potential energy surface that was recently obtained at the CCSD(T)/cc-pVTZ level of theory. The contributions of the remaining seven, more rigid, vibrational modes and of the external rotations are captured by NRRAO corrections to the standard rigid rotor harmonic oscillator (RRHO) treatment, which include corrections for vibrational anharmonicities, rotation-vibration interaction, Coriolis effects, and low-temperature. Here, the basic spectroscopic constants needed for the construction of the initial RRHO partition function rely on experimental ground-state rotational constants and the best available experimental fundamentals, additionally complemented by fundamentals obtained from the variational solution of the full-dimensional potential energy surface using a recently developed two-component multi-layer Lanczos algorithm.

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

Partitioning of HCl Between Concentrated Brines and Supercritical CO 2 Under Geologic Reservoir Conditions

HCl is generated in subsurface brines exposed to high CO 2 pressures via reactions such as CO 2 + NaCl + H 2 O ↔ NaHCO 3 + HCl. The extent of partitioning of HCl between a concentrated chloride brine and supercritical CO 2 (scCO 2 ) has not been measured before and it cannot be estimated with the accuracy sufficient for predictive modeling of subsurface processes. The partitioning of HCl between 4.92 mol/kg aqueous solutions of NaCl and scCO 2 was measured at 100 and 150 °C and at pressures between 9 and 16.2 MPa. At P = 15 MPa, the concentrations of HCl in the scCO 2 phase were 7 × 10 –4 and 4 × 10 –3 mol/L at 100 and 150 °C, an increase by more than 5 and 3 orders of magnitude, respectively, relative to the concentrations in water vapor in the absence of CO 2 . Furthermore, these levels of HCl may accelerate reactions with reservoir rocks, natural seals (shale caprocks) and downhole materials, potentially enhancing or impairing operation and long-term performance of subsurface technologies such as geologic carbon sequestration/storage, enhanced geothermal systems using compressed CO 2 , and scCO 2 extraction of hydrocarbons, and other resources in the presence of chloride brines.

58 GEOSCIENCES↗
DOE OSTI2025

Distinct Gas-Particle Partitioning and Viscosity Characteristics of Secondary Organic Aerosols Derived from α-Pinene versus Ocimene

Secondary organic aerosols (SOA) have complex, multicomponent composition that controls particle viscosity and gas-particle partitioning, key factors to their atmospheric evolution. This study investigates the chemical composition, volatility and viscosity of SOA formed by ozonolysis of cyclic α-pinene (PSOA) and acyclic ocimene (OSOA) monoterpenes. Using Temperature-Programmed Desorption combined with Direct Analysis in Real-Time ionization and High-Resolution Mass Spectrometry, we determined the molecular composition and saturation mass concentration of individual SOA constituents. These data enabled gas-particle partitioning and viscosity estimates under varied atmospheric conditions. PSOA, composed of higher molecular weight and less oxidized species, shows higher condensability and viscosity under high total organic mass (tOM) loadings. Here, in contrast, OSOA, consisting of more oxidized, lower molecular weight species, exhibits greater sensitivity to tOM, with viscosity increasing significantly upon dilution. Poke-flow experiments support this trend, indicating that OSOA undergoes more dynamic compositional and phase changes during atmospheric aging. These observations reveal distinct dynamic trends in the atmospheric transformations and reactivity of SOA from cyclic and acyclic monoterpenes, with the latter showing greater compositional changes during aging that alter viscosity and diffusion. This highlights the importance of incorporating such dynamic transformations into atmospheric models to improve predictions of SOA atmospheric loadings, lifetimes, and impacts.

cyclic and acyclic monoterpenes↗
DOE OSTI2021

Contingency Analysis Based on Partitioned and Parallel Holomorphic Embedding

In the steady-state contingency analysis, the traditional Newton-Raphson method suffers from non-convergence issues when solving post-outage power flow problems, which hinders the integrity and accuracy of security assessment. In this paper, we propose a novel robust contingency analysis approach based on holomorphic embedding (HE). Here, the HE-based simulator provides theoretical convergence guarantee, which is desirable because it avoids the influence of numerical issues and provides a credible security assessment conclusion. In addition, based on the multi-area characteristics of real-world power systems, a partitioned HE (PHE) method is proposed with an interfacebased partitioning of HE formulation. The PHE method does not undermine the numerical robustness of HE and significantly reduces the computation burden in large-scale contingency analysis. The PHE method is further enhanced by parallel or distributed computation to become parallel PHE (P2HE). Tests on a 458-bus system, a synthetic 419-bus system and a large-scale 21447-bus system demonstrate the advantages of the proposed methods in robustness and efficiency.

42 ENGINEERING↗
DOE OSTI2020

Functional and genetic markers of niche partitioning among enigmatic members of the human oral microbiome

Abstract Introduction Microbial residents of the human oral cavity have long been a major focus of microbiology due to their influence on host health and intriguing patterns of site specificity amidst the lack of dispersal limitation. However, the determinants of niche partitioning in this habitat are yet to be fully understood, especially among taxa that belong to recently discovered branches of microbial life. Results Here, we assemble metagenomes from tongue and dental plaque samples from multiple individuals and reconstruct 790 non-redundant genomes, 43 of which resolve to TM7, a member of the Candidate Phyla Radiation, forming six monophyletic clades that distinctly associate with either plaque or tongue. Both pangenomic and phylogenomic analyses group tongue-specific clades with other host-associated TM7 genomes. In contrast, plaque-specific TM7 group with environmental TM7 genomes. Besides offering deeper insights into the ecology, evolution, and mobilome of cryptic members of the oral microbiome, our study reveals an intriguing resemblance between dental plaque and non-host environments indicated by the TM7 evolution, suggesting that plaque may have served as a stepping stone for environmental microbes to adapt to host environments for some clades of microbes. Additionally, we report that prophages are widespread among oral-associated TM7, while absent from environmental TM7, suggesting that prophages may have played a role in adaptation of TM7 to the host environment. Conclusions Our data illuminate niche partitioning of enigmatic members of the oral cavity, including TM7, SR1, and GN02, and provide genomes for poorly characterized yet prevalent members of this biome, such as uncultivated Flavobacteriaceae.

60 APPLIED LIFE SCIENCES↗
NASA NTRS2021

Snow Reconciles Observed and Simulated Phase Partitioning and Increases Cloud Feedback

The surprising increase of Earth's climate sensitivity in the most recent Coupled Model Intercomparison Project (CMIP) models has been largely attributed to extratropical cloud feedback, which is thought to be driven by greater supercooled water in present-day cloud phase partitioning (CPP). Here we report that accounting for precipitation in the Goddard Institute for Space Studies ModelE3 radiation scheme, neglected in more than 60% of CMIP6 and 90% of CMIP5 models, systematically changes its apparent CPP and substantially increases its cloud feedback, consistent with results using CMIP models. Including precipitation in the comparison with Cloud–Aerosol Lidar and Infrared Pathfinder Satellite Observations (CALIPSO) measurements and in model radiation schemes is essential to faithfully constrain cloud amount and phase partitioning, and simulate cloud feedbacks. Our findings suggest that making radiation schemes precipitation-aware (missing in most CMIP6 models) should strengthen their positive cloud feedback and further increase their already high mean climate sensitivity.

Earth's climate sensitivity↗
DOE OSTI2017

Effect of Unsaturated Flow Modes on Partitioning Dynamics of Gravity-Driven Flow at a Simple Fracture Intersection: Laboratory Study and Three-Dimensional Smoothed Particle Hydrodynamics Simulations

In this work, we study unsaturated gravity-driven free-surface flows on a synthetic surface intersected by a horizontal fracture and the importance of flow modes (droplet; rivulet) on the partitioning behavior at the fracture intersection. We present laboratory experiments, three-dimensional smoothed particle hydrodynamics (SPH) simulations using a heavily parallelized code, and an analytical solution. The flow-rate-dependent mode switching from droplets to rivulets is reproduced by the SPH model, and the transition ranges agree with the laboratory experiments. We show that flow modes heavily influence the bypass behavior. Flows favoring the formation of droplets exhibit a much stronger bypass capacity compared to rivulet flows, where nearly the whole fluid mass is initially stored within the horizontal fracture. This behavior is demonstrated for a multi-inlet laboratory setup where the inlet- specific flow rate is chosen so that either a droplet or rivulet flow persists. The effect of fluid buffering within the horizontal fracture is presented in terms of dimensionless fracture in- flow so that characteristic scaling regimes can be recovered. For both cases (rivulets and droplets), the flow within the horizontal fracture transitions into a Washburn regime until a critical threshold is reached and the bypass efficiency increases. For rivulet flows, the initial filling of the horizontal fracture is described by classical plug flow. Meanwhile, for droplet flows, a size-dependent partitioning behavior is observed, and the filling of the fracture takes longer. For the case of rivulet flow, we provide an analytical solution that demonstrates the existence of classical Washburn flow within the horizontal fracture.

unsaturated flow, fractured media, smoothed partic↗