drtsans: The data reduction toolkit for small-angle neutron scattering at Oak Ridge National Laboratory

Heller, William T.; Hetrick, John; Bilheux, J.‐C.; Calvo, Jose M. Borreguero; Chen, Wei‐Ren; DeBeer‐Schmitt, Lisa; Do, Changwoo; Doucet, M.; Fitzsimmons, M. R.; Godoy, William F.; Granroth, G. E.; Hahn, Steven; He, Lilin; Islam, Fahima; Lin, Jiao; Littrell, Kenneth C.; McDonnell, Marshall T.; McGaha, Jesse; Peterson, Peter F.; Pingali, Sai Venkatesh; Qian, Shuo; Savici, A. T.; Shang, Yingrui; Stanley, Christopher B.; Urban, Volker S.; Whitfield, Ross; Zhang, Chen; Zhou, Wenduo; Billings, Jay Jay; Cuneo, M.J.; Leal, Ricardo M. F.; Wang, Tianhao; Wu, Bin

doi:10.1016/j.softx.2022.101101

Cited by 39 publications

(43 citation statements)

References 7 publications

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“…Momentum transfer, q , is defined as q = 4 π λ sin ( θ 2 ) , where θ is the scattering angle, i.e., the angle between the main and scattered neutron beams. Data reduction was performed using the facility-developed reduction software “drtsans” to yield the absolute scattering cross sections as a function of q …”

Section: Methodsmentioning

confidence: 99%

“…Data reduction was performed using the facility-developed reduction software "drtsans" to yield the absolute scattering cross sections as a function of q. 26 Each liposome was prepared at 100% D 2 O and two different D 2 O/ H 2 O (v/v) ratios of 80/20 and 60/40. In the case of the PS latex samples, the maximum composition of D 2 O was 90% because the stock suspension was already in H 2 O.…”

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confidence: 99%

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Water Content in Nanoparticles Determined by Small-Angle Neutron Scattering and Light Scattering

et al. 2022

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The amount of water in therapeutic nanoparticles (NPs) is of great importance to the pharmaceutical industry, as water content reflects the volume occupied by the solid components. For example, certain biomolecules, such as mRNA, can undergo conformational change or degradation when exposed to water. Using static light scattering (SLS) and dynamic light scattering (DLS), we estimated the water content of NPs, including extruded liposomes of two different sizes and polystyrene (PS) Latex NPs. In addition, we used small-angle neutron scattering (SANS) to independently access the water content of the samples. The water content of NPs estimated by SLS/DLS was systematically higher than that from SANS. The discrepancy is most likely attributed to the larger radius determined by DLS, in contrast to the SANS-derived radius observed by SANS. However, because of low accessibility to the neutron facilities, we validate the combined SLS/DLS to be a reasonable alternative to SANS for determining the water (or solvent) content of NPs.

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Section: Methodsmentioning

confidence: 99%

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Water Content in Nanoparticles Determined by Small-Angle Neutron Scattering and Light Scattering

et al. 2022

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“…The samples thickness was 1 mm. Data were reduced using a software package in Jupyter provided by the Oak Ridge National Laboratory . The total scattering intensity was corrected for detector sensitivity, background, and empty cell contributions as well as sample transmission and thickness.…”

Section: Methodsmentioning

confidence: 99%

“…Data were reduced using a software package in Jupyter provided by the Oak Ridge National Laboratory. 43 The total scattering intensity was corrected for detector sensitivity, background, and empty cell contributions as well as sample transmission and thickness. The intensity was placed on an absolute scale using a previously calibrated porous silica secondary standard.…”

Section: Polymer Blend Electrolyte Preparation and Compositionmentioning

confidence: 99%

Relationship between Ion Transport and Phase Behavior in Acetal-Based Polymer Blend Electrolytes Studied by Electrochemical Characterization and Neutron Scattering

et al. 2022

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We have studied ion transport in electrolytes created by blending two different polymers and lithium bis(trifluoromethanesulfonyl)imide (LiTFSI). The polymers covered in this study are poly(ethylene oxide) (PEO), poly(1,3,6trioxocane) (P(2EO-MO)), and poly(1,3-dioxolane) (P(EO-MO)). Ion transport is quantified by the product κρ + which is defined as the efficacy of the electrolytes, where κ is conductivity and ρ + is the current fraction determined by the Bruce−Vincent method. Polymer blends can be either one-phase or macrophase-separated. We used small-angle neutron scattering (SANS) to distinguish between these two possibilities. The random phase approximation (RPA) was used to interpret SANS data from one-phase blends. The effect of added salt on polymer blend thermodynamics is quantified by an effective Flory−Huggins interaction parameter. All polymer blends were one-phase in the absence of salt. Adding salt in small concentrations results in macrophase separation in all cases. One-phase systems were observed in the PEO/P(EO-MO)/LiTFSI blends at high salt concentrations. In most of the polymer blend electrolytes, the measured κρ + was either lower than or comparable to that of the homopolymer electrolytes. An exception to this was one-phase PEO/P(EO-MO)/LiTFSI blends electrolytes at high salt concentrations.

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“…The azimuthally isotropic two-dimensional (2D) scattering patterns were then reduced to one-dimensional (1D) intensity I as a function of Q using drtsans. CM measurements 34 were conducted to allow the open pores to be filled with a fluid that has the same scattering length density (SLD) as the matrix. This was achieved using mixtures of D 2 O/H 2 O (distilled) with the ratio adjusted for each coal.…”

Section: Sans Measurementsmentioning

confidence: 99%

Characterization of Porosity and Pore Accessibility of Vitrinite-Rich Bituminous and Subbituminous Coals by Small-Angle Neutron Scattering, Mercury Intrusion Porosimetry, and Low-Pressure N₂Adsorption

et al. 2022

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Three bituminous and one subbituminous vitrinite-rich coals were characterized using small-angle neutron scattering with contrast matching, mercury intrusion porosimetry, and low-pressure N 2 adsorption techniques to quantify their porosity and pore accessibility in an effort to assess their solvent extractabilities, as a first approximation, for manufacturing useful end-products. The techniques revealed consistent results while complimenting one another. The total porosity was found to follow the coal rank with the lowest rank having the highest porosity within the studied coals. The amount of inaccessible pores was found to increase with rank for the bituminous coals studied here. The increase in the ease of accessibility and total porosity with decreasing rank suggested easier penetration of chemical reagents for solvent extraction, for example.

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drtsans: The data reduction toolkit for small-angle neutron scattering at Oak Ridge National Laboratory

Cited by 39 publications

References 7 publications

Water Content in Nanoparticles Determined by Small-Angle Neutron Scattering and Light Scattering

Water Content in Nanoparticles Determined by Small-Angle Neutron Scattering and Light Scattering

Relationship between Ion Transport and Phase Behavior in Acetal-Based Polymer Blend Electrolytes Studied by Electrochemical Characterization and Neutron Scattering

Characterization of Porosity and Pore Accessibility of Vitrinite-Rich Bituminous and Subbituminous Coals by Small-Angle Neutron Scattering, Mercury Intrusion Porosimetry, and Low-Pressure N₂Adsorption

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drtsans: The data reduction toolkit for small-angle neutron scattering at Oak Ridge National Laboratory

Cited by 39 publications

References 7 publications

Water Content in Nanoparticles Determined by Small-Angle Neutron Scattering and Light Scattering

Water Content in Nanoparticles Determined by Small-Angle Neutron Scattering and Light Scattering

Relationship between Ion Transport and Phase Behavior in Acetal-Based Polymer Blend Electrolytes Studied by Electrochemical Characterization and Neutron Scattering

Characterization of Porosity and Pore Accessibility of Vitrinite-Rich Bituminous and Subbituminous Coals by Small-Angle Neutron Scattering, Mercury Intrusion Porosimetry, and Low-Pressure N2Adsorption

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Characterization of Porosity and Pore Accessibility of Vitrinite-Rich Bituminous and Subbituminous Coals by Small-Angle Neutron Scattering, Mercury Intrusion Porosimetry, and Low-Pressure N₂Adsorption