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At least 721 records · Page 40
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Dispersing nano- and micro-sized portlandite particulates via electrosteric exclusion at short screening lengths

In spite of their high surface charge (zeta potential ζ = +34 mV), aqueous suspensions of portlandite (calcium hydroxide: Ca(OH) 2 ) exhibit a strong tendency to aggregate, and thereby present unstable suspensions. While a variety of commercial dispersants seek to modify the suspension stability and rheology (e.g., yield stress, viscosity), it remains unclear how the performance of electrostatically and/or electrosterically based additives is affected in aqueous environments having either a high ionic strength and/or a pH close to the particle's isoelectric point (IEP). We show that the high native ionic strength (pH ≈ 12.6, IEP: pH ≈ 13) of saturated portlandite suspensions strongly screens electrostatic forces (Debye length: κ -1 = 1.2 nm). As a result, coulombic repulsion alone is insufficient to mitigate particle aggregation and affect rheology. However, a longer-range geometrical particle–particle exclusion that arises from electrosteric hindrance caused by the introduction of comb polyelectrolyte dispersants is very effective at altering the rheological properties and fractal structuring of suspensions. As a result, comb-like dispersants that stretch into the solvent reduce the suspension's yield stress by 5× at similar levels of adsorption as compared to linear dispersants, thus enhancing the critical solid loading (i.e., at which jamming occurs) by 1.4×. Significantly, the behavior of diverse dispersants is found to be inherently related to the thickness of the adsorbed polymer layer on particle surfaces. These outcomes inform the design of dispersants for concentrated suspensions that present strong charge screening behavior.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Screening of metal complexes and organic solvents using the COSMOSAC-LANL model to enhance the energy density in a non-aqueous redox flow cell: an insight into the solubility

In this paper, we have proposed a first-principles methodology to screen transition metal complexes against a particular organic solvent and organic solvents against a particular transition metal complex based on their solubility information without the knowledge of heat of fusion and melting temperature. The energy density of a non-aqueous redox flow cell directly depends on the solubility of the redox active species in the non-aqueous medium. Here, we have used the “COSMOSAC-LANL” activity coefficient model which is based on first-principles COSMO calculations where the microscopic information is passed to the macroscopic world via a dielectric continuum solvation model, followed by a post-statistical thermodynamic treatment of the self-consistent properties of the solute particle to calculate the solubility. To model the activity coefficient at infinite dilution for the binary mixtures, a 3-suffix Margules (3sM) function is introduced for the quantitative estimation of the asymmetric interactions and, for the combinatorial term, the Staverman–Guggenheim (SG) form is used. The new activity coefficient model is separately called the “LANL” activity coefficient model. The metal complex and the organic solvent have been treated as a simple binary mixture. The present model has been applied to a set of 14 different organic solvents and 16 different transition metal complexes. Using the new LANL activity coefficient model in combination with the ADF-COSMOSAC-2013 model, we have shown how one can improve the solubility of a transition metal complex in an organic solvent. We applied our model to screen 84 binary mixtures to predict the compatible pair of redox active species and organic solvent to increase the energy density. The solvation mechanism of the transition metal complexes in the organic solvents was obtained using the new model. The results have been compared with the experimental and theoretical results where they are available.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Screening binary alloys for electrochemical CO 2 reduction towards multi-carbon products

Electrochemical reduction of CO 2 (eCO 2 R) to high-value chemicals presents an attractive approach for utilizing CO 2 . Copper (Cu) is presently the only electrocatalyst that fulfills this purpose with notable activity, but selectivity remains a problem. To identify catalysts for eCO 2 R with high selectivity towards multicarbon (C 2(+) ) products, we explore binary systems composed of strongly and weakly CO binding metals alloyed with Cu, Fe, Co, Ni, and Pd. A total number of 142 alloys with two commonly studied configurations, L1 2 and L1 0 , are simulated with density functional theory (DFT). We leverage recent progress in the atomistic understanding of the eCO 2 R mechanism and use the binding energies of CO* and C* as descriptors when screening for C 2(+) selectivity. We evaluate the stability of the binary alloys by analyzing the formation energy of the clean alloy surfaces. Our theoretical screening identifies about 16 Cu-based alloys and 18 non-Cu based alloys with optimal C 2(+) selective properties for eCO 2 R. For the non-Cu based binary alloys, the p-block elements play an important role in tuning the C* and CO* adsorption energies. In terms of stability, most of the Cu-based systems alloyed with metals that exhibit strong CO* binding are unstable. Ni-based alloys are more stable than the Co-based alloys followed by the Fe-based alloys, and all the Pd-based alloys are stable. In general, the L1 0 structural Fe, Co, Ni, and Pd-based alloys are more stable than the corresponding L1 2 alloys. Our approach identifies materials known to have good C 2(+) selectivity, but it also proposes several other promising materials that have not previously been tested for eCO 2 R.

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

Prediction of superconductivity in metallic boron–carbon compounds from 0 to 100 GPa by high-throughput screening

Boron–carbon compounds have been shown to have feasible superconductivity. In our earlier paper [Zheng et al., Phys. Rev. B, 2023, 107, 014508], we identified a new conventional superconductor of LiB 3 C at 100 GPa. Here, we aim to extend the investigation of possible superconductivity in this structural framework by replacing Li atoms with 27 different cations from periods 3, 4, and 5 under pressures ranging from 0 to 100 GPa. Using the high-throughput screening method of zone-center electron–phonon interaction, we found that ternary compounds like CaB 3 C, SrB 3 C, TiB 3 C, and VB 3 C are promising candidates for superconductivity. The consecutive calculations using the full Brillouin zone confirm that they have a T c of <31 K at moderate pressures. In conclusion, our study demonstrates that fast screening of superconductivity by calculating zone-center electron–phonon coupling strength is an effective strategy for high-throughput identification of new superconductors.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Multi-scale computational screening and mechanistic insights of cyclic amines as solvents for improved lignocellulosic biomass processing

A computational screening workflow for the efficient deconstruction of cellulose, lignin and hemicellulose fractions of lignocellulosic biomass using cyclic amines as solvents. Lignocellulosic biomass is a promising feedstock for production of affordable fuels and chemicals from renewable resources. Effective solubilization and subsequent deconstruction of its cellulose, hemicellulose, and lignin fractions is essential for the viability of future biorefineries. This study used quantum chemistry-based equilibrium thermodynamics methods to evaluate the potential of 650 cyclic amines to solubilize cellulose, hemicellulose, and lignin. The activity coefficients of solvent - biopolymer interactions were predicted using the COSMO-RS (COnductor-like Screening MOdel for Real Solvents) method and used to identify cyclic amines that can efficiently dissolve and extract selective fractions of biopolymers during biomass pretreatment. Among the 650 cyclic amines, 1-piperazineethanmaine was predicted to be an effective solvent for extracting all three polymers and was experimentally shown to achieve the highest lignin removal (97.1%). Non-covalent interaction, reduced density gradient and quantum chemical calculations were performed to elucidate the dissolution mechanism of lignin, cellulose and hemicellulose and gain further molecular level insights into the interactions between the cyclic amines and biomass polymers that promote efficient solubilization and extraction. These analyses indicated that 1-piperazineethanmaine and 1-methylimidazole make noncovalent van der Waals, electrostatic interactions and hydrogen bonding with lignin, leading to enhanced lignin removal, while the strong intramolecular hydrogen bonding interactions in cellulose and hemicellulose result in weaker solvent-biopolymer interactions. Overall, the computational approach provided an efficient method for identifying cyclic amines tailored for optimal biomass pretreatment and resulted in the identification of a potential new class of solvents for effective biomass pretreatment.

Kumar, Nikhil↗
DOE OSTI2020

Structure based virtual screening identifies small molecule effectors for the sialoglycan binding protein Hsa

Infective endocarditis (IE) is a cardiovascular disease often caused by bacteria of the viridans group of streptococci, which includes Streptococcus gordonii and Streptococcus sanguinis. Previous research has found that serine-rich repeat (SRR) proteins on the S. gordonii bacterial surface play a critical role in pathogenesis by facilitating bacterial attachment to sialylated glycans displayed on human platelets. Despite their important role in disease progression, there are currently no anti-adhesive drugs available on the market. Here, we performed structure-based virtual screening using an ensemble docking approach followed by consensus scoring to identify novel small molecule effectors against the sialoglycan binding domain of the SRR adhesin protein Hsa from the S. gordonii strain DL1. The screening successfully predicted nine compounds which were able to displace the native ligand (sialyl-T antigen) in an in vitro assay and bind competitively to Hsa. Furthermore, hierarchical clustering based on the MACCS fingerprints showed that eight of these small molecules do not share a common scaffold with the native ligand. This study indicates that SRR family of adhesin proteins can be inhibited by diverse small molecules and thus prevent the interaction of the protein with the sialoglycans. This opens new avenues for discovering potential drugs against IE.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2012

Influence of the nonlinear dynamic plasma screening on the electron-dust collision in dusty plasmas

The nonlinear dynamic plasma screening effects on the elastic electron-dust grain collision are investigated in dusty plasmas. The results show that the nonlinear dynamic screening effect significantly increases the magnitude of the eikonal phase shift. It is also found that the magnitude of the phase shift decreases with an increase of the thermal energy. In addition, it is found that the differential eikonal cross section shows the oscillatory behavior, and the oscillating peaks approach to the collision center with increasing thermal energy. It is also found that the total eikonal cross section decreases with an increase of the thermal energy.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2013

The screening effects of carbon nanotube arrays and its field emission optimum density

In order to investigate the field emission optimum density of carbon nanotube (CNT) array, the screening effects of CNT array have been studied. It has been shown that the electric field in the vicinity of an individual nanotube of array can be notable distorted due to the screening action of the surrounding neighbors. The optimum normalized spacing s/l(as referred to the length) for the maximum emission current is inversely proportional to aspect ratio l/r and electric field strength for CNT arrays with a fixed dimension.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Does one need a 4.5 K screen in cryostats of superconducting accelerator devices operating in superfluid helium? lessons from the LHL

Superfluid helium is increasingly used as a coolant for superconducting devices in particle accelerators: the lower temperature enhances the performance of superconductors in high-field magnets and reduces BCS losses in RF acceleration cavities, while the excellent transport properties of superfluid helium can be put to work in efficient distributed cooling systems. The thermodynamic penalty of operating at lower temperature however requires careful management of the heat loads, achieved inter alia through proper design and construction of the cryostats. A recurrent question appears to be that of the need and practical feasibility of an additional screen cooled by normal helium at around 4.5 K surrounding the cold mass at about 2 K, in such cryostats equipped with a standard 80 K screen. We introduce the issue in terms of first principles applied to the configuration of the cryostats, discuss technical constraints and economical limitations, and illustrate the argumentation with examples taken from large projects confronted with this issue, i.e. CEBAF, SPL, ESS, LHC, TESLA, European X-FEL, ILC.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Surface potential at a ferroelectric grain due to asymmetric screening of depolarization fields

Nonlinear screening of electric depolarization fields, generated by a stripe domain structure in a ferroelectric grain of a polycrystalline material, is studied within a semiconductor model of ferroelectrics. It is shown that the maximum strength of local depolarization fields is rather determined by the electronic band gap than by the spontaneous polarization magnitude. Furthermore, field screening due to electronic band bending and due to presence of intrinsic defects leads to asymmetric space charge regions near the grain boundary, which produce an effective dipole layer at the surface of the grain. This results in the formation of a potential difference between the grain surface and its interior of the order of 1 V, which can be of either sign depending on defect transition levels and concentrations. Exemplary acceptor doping of BaTiO{sub 3} is shown to allow tuning of the said surface potential in the region between 0.1 and 1.3 V.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Effect of geometry on the screened acceptor binding energy in a quantum wire

The effect of various Geometries G(x, y) of the GaAs/Al{sub x}Ga{sub 1−x}As Quantum wire like G{sub 1}: (L, L) {sub 2}: (L, L/2) {sub 3}: (L/2, L/4) on the binding energy of an on-center acceptor impurity has been investigated through effective mass approximation using variational technique. The observations were made including the effect of spatial dependent dielectric screening for different concentration of Al, at T=300K. The influence of spatial dielectric screening on different geometries of the wire has been compared and hence the behavior of the acceptor impurity in GaAs/Al{sub x}Ga{sub 1−x}As Quantum wire has been discussed.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2014

Relativistic effects in the photoionization of hydrogen-like ions with screened Coulomb interaction

The relativistic effects in the photoionization of hydrogen-like ion with screened Coulomb interaction of Yukawa type are studied for a broad range of screening lengths and photoelectron energies. The bound and continuum wave functions have been determined by solving the Dirac equation. The study is focused on the relativistic effects manifested in the characteristic features of photoionization cross section for electric dipole nl→ε,l±1 transitions: shape resonances, Cooper minima and cross section enhancements due to near-zero-energy states. It is shown that the main source of relativistic effects in these cross section features is the fine-structure splitting of bound state energy levels. The relativistic effects are studied in the photoionization of Fe{sup 25+} ion, as an example.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Screening of remote charge scattering sites from the oxide/silicon interface of strained Si two-dimensional electron gases by an intermediate tunable shielding electron layer

We report the strong screening of the remote charge scattering sites from the oxide/semiconductor interface of buried enhancement-mode undoped Si two-dimensional electron gases (2DEGs), by introducing a tunable shielding electron layer between the 2DEG and the scattering sites. When a high density of electrons in the buried silicon quantum well exists, the tunneling of electrons from the buried layer to the surface quantum well can lead to the formation of a nearly immobile surface electron layer. The screening of the remote charges at the interface by this newly formed surface electron layer results in an increase in the mobility of the buried 2DEG. Furthermore, a significant decrease in the minimum mobile electron density of the 2DEG occurs as well. Together, these effects can reduce the increased detrimental effect of interface charges as the setback distance for the 2DEG to the surface is reduced for improved lateral confinement by top gates.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Theoretical study of a screened Hartree–Fock exchange potential using position-dependent atomic dielectric constants

Dielectric-dependent screened Hartree–Fock (HF) exchange potential and Slater-formula have been reported, where the ratio of the HF exchange term mixed into potentials is inversely proportional to the dielectric constant of the target semiconductor. This study introduces a position-dependent dielectric constant method in which the dielectric constant is partitioned between the atoms in a semiconductor. These partitioned values differ depending on the electrostatic environment surrounding the atoms and lead to position-dependent atomic dielectric constants. These atomic dielectric constants provide atomic orbital-based matrix elements for the screened exchange potentials. Energy band structures of several semiconductors and insulators are also presented to validate this approach.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

A correction for the Hartree-Fock density of states for jellium without screening

We revisit the Hartree-Fock (HF) calculation for the uniform electron gas, or jellium model, whose predictions—divergent derivative of the energy dispersion relation and vanishing density of states (DOS) at the Fermi level—are in qualitative disagreement with experimental evidence for simple metals. Currently, this qualitative failure is attributed to the lack of screening in the HF equations. Employing Slater’s hyper-Hartree-Fock (HHF) equations, derived variationally, to study the ground state and the excited states of jellium, we find that the divergent derivative of the energy dispersion relation and the zero in the DOS are still present, but shifted from the Fermi wavevector and energy of jellium to the boundary between the set of variationally optimised and unoptimised HHF orbitals. The location of this boundary is not fixed, but it can be chosen to lie at arbitrarily high values of wavevector and energy, well clear from the Fermi level of jellium. We conclude that, rather than the lack of screening in the HF equations, the well-known qualitative failure of the ground-state HF approximation is an artifact of its nonlocal exchange operator. Other similar artifacts of the HF nonlocal exchange operator, not associated with the lack of electronic correlation, are known in the literature.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Statically screened ion potential and Bohm potential in a quantum plasma

The effective potential Φ of a classical ion in a weakly correlated quantum plasma in thermodynamic equilibrium at finite temperature is well described by the random phase approximation screened Coulomb potential. Additionally, collision effects can be included via a relaxation time ansatz (Mermin dielectric function). These potentials are used to study the quality of various statically screened potentials that were recently proposed by Shukla and Eliasson (SE) [Phys. Rev. Lett. 108, 165007 (2012)], Akbari-Moghanjoughi (AM) [Phys. Plasmas 22, 022103 (2015)], and Stanton and Murillo (SM) [Phys. Rev. E 91, 033104 (2015)] starting from quantum hydrodynamic (QHD) theory. Our analysis reveals that the SE potential is qualitatively different from the full potential, whereas the SM potential (at any temperature) and the AM potential (at zero temperature) are significantly more accurate. This confirms the correctness of the recently derived [Michta et al., Contrib. Plasma Phys. 55, 437 (2015)] pre-factor 1/9 in front of the Bohm term of QHD for fermions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Large electron screening effect in different environments

Electron screening effect was studied in the {sup 1}H({sup 7}Li,α){sup 4}He, {sup 1}H({sup 11}B,α){sup 4}He and {sup 1}H({sup 19}F,αγ){sup 16}O reactions in inverse kinematics on different hydrogen implanted targets. Results show large electron screening potentials strongly dependent on the proton number Z of the projectile.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2015

Plasma nitriding monitoring reactor: A model reactor for studying plasma nitriding processes using an active screen

A laboratory scale plasma nitriding monitoring reactor (PLANIMOR) has been designed to study the basics of active screen plasma nitriding (ASPN) processes. PLANIMOR consists of a tube reactor vessel, made of borosilicate glass, enabling optical emission spectroscopy (OES) and infrared absorption spectroscopy. The linear setup of the electrode system of the reactor has the advantages to apply the diagnostic approaches on each part of the plasma process, separately. Furthermore, possible changes of the electrical field and of the heat generation, as they could appear in down-scaled cylindrical ASPN reactors, are avoided. PLANIMOR has been used for the nitriding of steel samples, achieving similar results as in an industrial scale ASPN reactor. A compact spectrometer using an external cavity quantum cascade laser combined with an optical multi-pass cell has been applied for the detection of molecular reaction products. This allowed the determination of the concentrations of four stable molecular species (CH{sub 4}, C{sub 2}H{sub 2}, HCN, and NH{sub 3}). With the help of OES, the rotational temperature of the screen plasma could be determined.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗