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At least 919 records · Page 51
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Multivariate chemogenomic screening prioritizes new macrofilaricidal leads

Development of direct acting macrofilaricides for the treatment of human filariases is hampered by limitations in screening throughput imposed by the parasite life cycle. In vitro adult screens typically assess single phenotypes without prior enrichment for chemicals with antifilarial potential. We developed a multivariate screen that identified dozens of compounds with submicromolar macrofilaricidal activity, achieving a hit rate of >50% by leveraging abundantly accessible microfilariae. Adult assays were multiplexed to thoroughly characterize compound activity across relevant parasite fitness traits, including neuromuscular control, fecundity, metabolism, and viability. Seventeen compounds from a diverse chemogenomic library elicited strong effects on at least one adult trait, with differential potency against microfilariae and adults. Our screen identified five compounds with high potency against adults but low potency or slow-acting microfilaricidal effects, at least one of which acts through a novel mechanism. We show that the use of microfilariae in a primary screen outperforms model nematode developmental assays and virtual screening of protein structures inferred with deep learning. These data provide new leads for drug development, and the high-content and multiplex assays set a new foundation for antifilarial discovery.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Engineered bone marrow as a clinically relevant ex vivo model for primary bone cancer research and drug screening

Osteosarcoma (OS) is the most common primary malignant bone cancer in children and adolescents. While numerous other cancers now have promising therapeutic advances, treatment options for OS have remained unchanged since the advent of standard chemotherapeutics and offer less than a 25% 5-y survival rate for those with metastatic disease. This dearth of clinical progress underscores a lack of understanding of OS progression and necessitates the study of this disease in an innovative system. Here, we adapt a previously described engineered bone marrow (eBM) construct for use as a three-dimensional platform to study how microenvironmental and immune factors affect OS tumor progression. We form eBM by implanting acellular bone-forming materials in mice and explanting the cellularized constructs after 8 wk for study. We interrogate the influence of the anatomical implantation site on eBM tissue quality, test ex vivo stability under normoxic (5% O 2 ) and standard (21% O 2 ) culture conditions, culture OS cells within these constructs, and compare them to human OS samples. We show that eBM stably recapitulates the composition of native bone marrow. OS cells exhibit differential behavior dependent on metastatic potential when cultured in eBM, thus mimicking in vivo conditions. Furthermore, we highlight the clinical applicability of eBM as a drug-screening platform through doxorubicin treatment and show that eBM confers a protective effect on OS cells that parallel clinical responses. Combined, this work presents eBM as a cellular construct that mimics the complex bone marrow environment that is useful for mechanistic bone cancer research and drug screening.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1990

Moments of dipole oscillator-strength distribution for the helium sequence

The moments S(mu) for mu at least -6 but no more than 2 and L(mu) for mu = 0, 1, and 2 are calculated for the helium sequence for atomic numbers (Z) up to 30 under a screened hydrogenic model. The model describes the atom by single-particle hydrogenic wave functions and treats the initial and the final state as characterized by two different effective charge parameters Zi and Zf, respectively. The differential oscillator strength of the screened hydrogenic model is asymptotically expanded. Assuming the value of 287.6 for the coefficient of the term epsilon to the -7/2 for helium atoms, the parameter Zf is determined for the helium sequence.

Khan, F.↗
DOE OSTI2026

Neural network potentials with effective charge separation for non-equilibrium dynamics of ionic solids: a ZnO case study

Developing neural network potentials (NNPs) accurate under non-equilibrium dynamics is challenging, as such systems require extensive sampling beyond equilibrium phases. Here we construct high-fidelity NNPs for zinc oxide (ZnO), a polymorphic ionic solid, using density functional theory (DFT) reference data. To efficiently capture transitional configurations, we combine enhanced-sampling molecular dynamics with empirical potentials, data distillation, and pretraining on short-range atomic energies (A-Train), followed by transfer learning with DFT-relabeled datasets. This hierarchical approach improves transferability across polymorphs and stress states. We further introduce effective charge separation, treating long-range Coulombic terms analytically while short-range residual interactions are learned by the NNP. The optimal effective charges fall in the range 0.5–1.0 q e , consistent with dielectric-screened values derived from formal charges but distinct from Bader estimates. Motivated by this observation, we propose a simple data-driven protocol in which effective charges are optimized by comparing DFT reference energies with explicit Coulomb calculations, without additional NNP training. This strategy improves accuracy and transferability in DFT-level predictions of energies, forces, and stress. Together, these results provide a practical charge-selection framework for robust NNP development in ionic solids, enabling reliable simulation of polymorphic phase transformations and non-equilibrium dynamics.

Chemistry↗
DOE OSTI2018

Increasing risk of uterine cervical cancer among young Japanese women: Comparison of incidence trends in Japan, South Korea and Japanese‐Americans between 1985 and 2012

In Japan, cervical cancer incidence has increased since the late 1990s especially among young women, despite a decreasing trend in most developed countries. Here, we examined age, period and birth cohort trends in cervical cancer incidence rates from 1985 to 2012. Incidence rates were ascertained using three population‐based cancer registries and analyzed using Joinpoint regression and age‐period‐cohort models. We compared the findings in Japan to trends among Japanese‐Americans in the Surveillance, Epidemiology, and End Results Registries and among women in South Korea using the Korea Central Registry. Age‐standardized incidence rates in Japan decreased by 1.7% per year (95% confidence interval − 3.3%, 0.0%) until 1997 and thereafter increased by 2.6% per year (1.1%, 4.2%). Incidence rates increased among women under age 50, were stable among women aged 50–54, and decreased or remained stable among women aged 55 and over. The age‐standardized incidence rate ratio by birth cohort showed a U‐shaped pattern with the lowest rates in women born in the late 1930s and 1940s. In comparison, women born before 1920 and after 1970 had about double the incidence. Increasing risk in recent birth cohorts was not evident in Japanese‐American or South Korean women. The trends in Japan may be attributable to increasing prevalence of human papillomavirus (HPV) infection among young women. Screening and vaccination have been shown to be highly effective and would help reverse these trends.

Utada, Mai↗
DOE OSTI2023

QMMM 2023: A program for combined quantum mechanical and molecular mechanical modeling and simulations

Combined quantum mechanical and molecular mechanical (QM/MM) methods play an important role in multiscale modeling and simulations. QMMM 2023 is a general-purpose program for single-point calculations, geometry optimizations, transition-state optimizations, and molecular dynamics (MD) at the QM/MM level. It calls a QM package and an MM package to perform the required single-level calculations and combines them into a QM/MM energy by a variety of schemes. QMMM 2023 supports GAMESS-US, Gaussian, and ORCA as QM packages and Tinker as the MM package. Four types of treatments are available for embedding the QM subsystem in the MM environment: mechanical embedding with gas-phase calculations of the QM region, electronic embedding that allows polarization of the QM region by the MM environment, polarizable embedding for mutual polarization of the QM and MM regions, and flexible embedding for both mutual polarization and partial charge transfer between the QM and MM regions. Boundaries between QM and MM regions that pass through covalent bonds can be treated by several methods, including the redistributed charge (RC) scheme, redistributed charge and dipole (RCD) scheme, balanced-RC scheme, balanced-RCD scheme, screened charge scheme that takes account of charge penetration effects, and smeared charge scheme that delocalizes the MM charges near the QM–MM boundary. Geometry optimization can be done using the optimizer implemented in QMMM 2023 or the Berny optimizer in Gaussian through external calls to Gaussian. Molecular dynamics simulations can be performed at the pure-MM level, pure-QM level, fixed-partitioning QM/MM level, and adaptive-partitioning QM/MM level. As a result, the adaptive-partitioning treatments permit on-the-fly relocation of the QM–MM boundary by dynamically reclassifying atoms or groups into the QM or MM subsystems.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

Magnetic remanence in Yb{sub 14−x}RE{sub x}MnSb{sub 11} (RE=Tb, Dy, Ho) single crystals

Single crystals of Yb{sub 14−x}RE{sub x}MnSb{sub 11} (x~0.1, 0.4; RE = Tb, Dy, Ho) have been prepared as a solid solution by Sn flux reactions of the elements. They crystallize in the Ca{sub 14}AlSb{sub 11} structure type in the I4{sub 1}/acd space group. The RE{sup 3+}preferentially substitutes on the Yb(1) site which is the smallest volume Yb containing polyhedron. In the case of Ho{sup 3+}, a small amount of Ho{sup 3+} also substitutes on the Yb(4) site. The ferromagnetic ordering temperature of Yb{sub 14}MnSb{sub 11} is reduced from 53 K to 41 K as x increases and dependent on the identity of the RE. This is attributed to the reduction in carriers and reduced screening of the Mn{sup 2+} local moment. The effective moments, μ{sub eff,} agree well with the calculated moments assuming the RE substitutes as a trivalent cation. The largest coercive field is observed for RE = Dy (1000 Oe). For the maximum x of Yb{sub 14−x}RE{sub x}MnSb{sub 11} there are enough carriers for the Ruderman-Kittel-Kasuya-Yosida (RKKY) mechanism of magnetic coupling via conduction electrons to still be valid in describing the ferromagnetic ordering. - Graphical abstract: Field dependent susceptibility loops revealed magnetic remanence in these materials, which has not been previously observed in Yb{sub 14}MnSb{sub 11} compounds. The coercive field increases with the strength of the paramagnetic moment for the substituting rare earth and the amount of the rare earth that is substituted. Display Omitted - Highlights: • Yb{sub 14−x}RE{sub x}MnSb{sub 11} (RE=Tb, Dy, & Ho) were synthesized with x~0.2 and x~0.4. • Tb, Dy, & Ho preferentially substitute on the Yb(1) site. • Samples with the largest x and largest RE moment have the largest coercive field. • There is a split between zero field cooled and field cooled susceptibility.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Multivalent Cation-Induced Actuation of DNA-Mediated Colloidal Superlattices

Nanoparticles functionalized with DNA can assemble into ordered superlattices with defined crystal habits through programmable DNA “bonds”. Here, we examine the interactions of multivalent cations with these DNA bonds as a chemical approach for actuating colloidal superlattices. Multivalent cations alter DNA structure on the molecular scale, enabling the DNA “bond length” to be reversibly altered between 17 and 3 nm, ultimately leading to changes in the overall dimensions of the micrometer-sized superlattice. The identity, charge, and concentration of the cations each control the extent of actuation, with Ni2+ capable of inducing a remarkable >65% reversible change in crystal volume. In addition, these cations can increase “bond strength”, as evidenced by superlattice thermal stability enhancements of >60 °C relative to systems without multivalent cations. Molecular dynamics simulations provide insight into the conformational changes in DNA structure as the bond length approaches 3 nm and show that cations that screen the negative charge on the DNA backbone more effectively cause greater crystal contraction. Finally, taken together, the use of multivalent cations represents a powerful strategy to alter superlattice structure and stability, which can impact diverse applications through dynamic control of material properties, including the optical, magnetic, and mechanical properties.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2017

Thermonuclear reactions probed at stellar-core conditions with laser-based inertial-confinement fusion

Stars are giant thermonuclear plasma furnaces that slowly fuse the lighter elements in the universe into heavier elements, releasing energy, and generating the pressure required to prevent collapse. To understand stars, we must rely on nuclear reaction rate data obtained, up to now, under conditions very different from those of stellar cores. Here we show thermonuclear measurements of the 2 H(d, n) 3 He and 3 H(t,2n) 4 He S-factors at a range of densities (1.2–16 g cm –3 ) and temperatures (2.1–5.4 keV) that allow us to test the conditions of the hydrogen-burning phase of main-sequence stars. The relevant conditions are created using inertial-confinement fusion implosions at the National Ignition Facility. Here, our data agree within uncertainty with previous accelerator-based measurements and establish this approach for future experiments to measure other reactions and to test plasma-nuclear effects present in stellar interiors, such as plasma electron screening, directly in the environments where they occur.

42 ENGINEERING↗
DOE OSTI2013

Quantum Bohm correction to polarization spectrum of graphene

In this paper, by using a quantum hydrodynamic plasma model which incorporates the important quantum statistical pressure and electron diffraction force, we present the corrected plasmon dispersion relation for graphene which includes a k{sup 4} quantum term arising from the collective electron density wave interference effects. This correction may well describe the shortcoming of the previous results based on the classical hydrodynamics and confirms that the quantum hydrodynamic model may be as effective as the random phase approximation in successful description of the collective density excitations in quantum plasmas. It is clearly observed that the quantum correction due to the collective interaction of electron waves gives rise to significant contribution in the dispersion behavior of the collective plasmon density waves in a wide range of wavelength, as a fundamental property of the monolayer atom-thick graphene. It is revealed that the plasmon density-perturbation linear phase-speed in graphene possesses some universal minimum characteristic value, in the absence of an external magnetic field. It is further remarked that such correction also has important effect on the dielectric function, hence on the impurity screening, in graphene.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Magnetic states of atomic vacancies in graphite probed by scanning tunneling microscopy

Intrinsic defects in graphitic materials, like vacancies and edges, have been expected to possess magnetic states from the many-body interaction of localized electrons. However, charge screening from graphite bulk carriers significantly reduces the localization effect and hinders the observation of those magnetic states. Here, we use an ultra-low-temperature scanning tunneling microscope with a high magnetic field to observe the magnetic states of atomic vacancies in graphite generated by ion sputtering. Scanning tunneling spectroscopy reveals localized states at the vacancies, which exhibit splitting at a certain magnetic field whose separation increases with the field strength. The transition is well described by the “Anderson model,” which describes the emergence of localized magnetic states inside the metallic reservoir through electron–electron interaction. The interaction strength is estimated to be between 1 meV and 3 meV, which is supported by the density functional theory calculation. The observation provides an important foundation for application of intrinsic defects to carbon-based spintronic devices.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Electrical conductivity calculations in isochorically heated warm dense aluminum

We present a theoretical approach to derive the dc conductivity of warm dense matter (WDM) from x-ray Thomson scattering data. Predictions for the conductivity of aluminum at condensed matter densities are given within a wide temperature range ($0.08\,\mathrm{eV}\lt {k}_{{\rm{B}}}T\lt 80$ eV). Strong correlation effects are taken into account by ionic structure factors. Screening and Pauli blocking are described via a pseudopotential. The results are compared with other theoretical models and simulations as well as with experimental measurements in the liquid metal regime and recent experiments in the WDM regime.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

EIC Hadron Beamline Vacuum Studies

Ninety percent of the EIC hadron ring vacuum chamber consists of cold-bore sections running through and interconnecting 4.55 K RHIC superconducting (SC) magnets. The EIC operating specification requires shorter bunches and 3x higher intensity beams which are not appropriate for the present RHIC stainless steel cold-bore beam tube. The intensity and emittance of the hadron beams will degrade due to interactions with residual gas or vacuum instabilities arising from the expected resistive-wall (RW) heating, electron clouds, and beam-induced desorption mechanisms. Without strategies to limit RW heating, major cryogenic system modifications are needed to prevent SC magnet quenches. The SC magnet cold-bore beam tubes will be equipped with a high RRR copper-clad stainless steel screen to significantly reduce RW heating and so the effect on the SC magnet cryogenic heat load and temperature. A thin amorphous carbon film applied to the beam-facing copper surface will suppress electron cloud formation. This paper discusses the vacuum requirements imposed by the EIC hadron beams and the plans to achieve the necessary vacuum and thermal stability that ensure acceptable beam quality and lifetime.

43 PARTICLE ACCELERATORS↗
DOE OSTI2016

Effective Exploration of New 760°C-Capability Steels for Coal Energy

Cost effective and high performance alloys that are capable of operating at 760 °C or higher for extended periods of time under a very aggressive environment are critically required for the design and development of advanced ultrasupercritical (AUSC) boilers and steam turbines. Finely dispersed Laves phase precipitates have been shown by Takeyama and co-workers to be a viable strengthening mechanism in high temperature austenitic steels. There is currently no straightforward theory that can predict what other intermetallic phases can serve as potent precipitation-strengthening phases for steels; thus we employed a highly effective dual-anneal diffusion multiple (DADM) approach to screen for viable strengthening precipitates over a wide range of compositions. From the Fe-Co-Cr-Ni-Mo DADMs, the Fe-Cr-Mo based Chi phase was identified as a new strengthening phase for high temperature ferritic steels; and from the Fe-Mn-Cr-Nb-Ni-Mo-FeAl DADMs, the Laves phase was identified as a viable strengthening precipitate in Fe-Mn and Fe-Ni based austenitic steels. After identification of viable strengthening phases from the DADMs that covered compositions in the basic ternary and quaternary systems, we employed computation thermodynamics to perform multicomponent alloy design and optimization. For the new the Chi-phase strengthened steels, we performed thermodynamic calculations to vary the volume fraction of the Chi phase and introduced Nb and carbon to promote the formation of stable carbides for grain size control during solution heat treatment. For the Fe-Ni-Mn based austenitic steels, we performed extensive parametric optimization of compositions in order to reduce the expensive Ni content, add Cr and Al for oxidation resistance, and balance the alloying contents (Ni, Mn, Cr, Al, Mo) to suppress the ferritic phase and promote the austenitic matrix phase. Four steels (two ferritic + two austenitic) were designed and tested. The two Chi-phase strengthened ferritic steels exhibited excellent oxidation resistance and good creep-rupture strength at moderate temperatures, considering their ferritic matrix that usually results in lower creep resistance than austenitic steels. These steels showed brittleness and sample-to-sample variability in ductility. The low ductility might be due to the macro segregation during solidification or the significant grain growth during the solution heat treatments. We believe there is no inherent brittleness based on the chemistry of the steels. The creep-rupture performance of the steels is comparable to the 9Cr steels. Due to their ferritic matrix, the new Chi-phase strengthened ferritic steels may not be suited for the 760 °C AUSC applications, but they are very good candidates for intermediate temperature applications due to their outstanding oxidation resistance and high strength. Further study is required to find the source of low and highly variable ductility. We believe the compositions of the Chi-phase strengthened steels are not inherently brittle. The Chi-phase strengthened ferritic steels may also be excellent candidates for intermediate-temperature and room-temperature cast stainless steels, thus we highly recommend further investigations. The two Mn-containing austenitic steels based on the Laves phase showed good ductility, excellent oxidation resistance (slightly inferior to the two ferritic steels) at high temperatures and moderate creep strength. The creep-strength of the two austenitic steels based on the Larson-Miller parameters is higher than that of the traditional 316 stainless steels, but lower than the alumina-forming alloys (AFAs) developed at Oak Ridge National Laboratories. We do not recommend high priority in further studying these compositions unless higher Cr alloys are required for hot-corrosion resistance.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2024

In‐operando thermal transport characterization of moving particle bed heat exchanger

The project aimed to develop modulated photothermal radiometry (MPR) for conducting in-operando measurements of thermal transport in moving particle bed heat exchangers (MPBE) located at Sandia National Laboratory (SNL). The plan was to initially conduct lab-scale measurements on a 1-meter-long particle channel at UCSD, followed by in- operando measurements at SNL on a 20 kWth MPBE prototype built for this project, and if time permitting, potential final deployment on SNL’s 1 MWth G3P3 MPBE. The first two goals were successfully achieved but due to changes with commissioning timeline of the G3P3 MPBE, in-operando measurements on the G3P3 MPBE could not be conducted. The measurement campaigns have resulted in some promising results and the MPR tool has been handed over to trained SNL personnel for future use. MPR measurements on UCSD’s 1-meter-long particle channel showed a peculiar length dependence of the particle bed thermal conductivity and near-wall thermal resistance. The bed thermal conductivity increased, and the near-wall thermal resistance decreased, with increasing distance from the channel inlet, both eventually reaching a plateau. This was found to be due to hydrostatic pressure screening by the channel walls, known as the “Janssen effect”, and is the first experimental study on its role in granular heat transfer. A 20 kWth small-scale MPBE prototype, the first of its kind with 3 mm particle channels and 2 mm sCO2 plates, was designed and manufactured by Vacuum Process Engineering (VPE) for this project. This MPBE prototype was installed in SNL’s HEX test stand and the MPR tool was integrated into the test stand for in-operando measurements. Several modifications have been made to the MPR setup for facile installation and easy operation at SNL. Measurements with Carbo HSP40/70 particles were conducted with various particle and sCO2 temperatures and flow rates. Further, apart from regular MPBE operation, fault scenarios such as plate warping, particle stagnation, and choking were also detected and MPR showed excellent sensitivity to the detection of such conditions. Through the course of this project, MPR has evolved from a sensitive laboratory technique to a rugged industrial tool with various applications in high temperature measurements and diagnostics.

14 SOLAR ENERGY↗
NASA NTRS1972

Quantum statistical mechanics of dense partially ionized hydrogen.

The theory of dense hydrogenic plasmas beginning with the two component quantum grand partition function is reviewed. It is shown that ionization equilibrium and molecular dissociation equilibrium can be treated in the same manner with proper consideration of all two-body states. A quantum perturbation expansion is used to give an accurate calculation of the equation of state of the gas for any degree of dissociation and ionization. In this theory, the effective interaction between any two charges is the dynamic screened potential obtained from the plasma dielectric function. We make the static approximation; and we carry out detailed numerical calculations with the bound and scattering states of the Debye potential, using the Beth-Uhlenbeck form of the quantum second virial coefficient. We compare our results with calculations from the Saha equation.

Dewitt, H. E.↗