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At least 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Interinstitutional Study of the New EURO-GANEX Process Resistance by Gamma Irradiation Test Loops

As part of the homogeneous actinides recycling strategy, the EURO-GANEX process is one of the most promising options to achieve the goal of minor actinides recovery. However, EURO-GANEX also has various drawbacks that are being addressed. Improvements made to EURO-GANEX system have resulted in the emergence of the so-called New EURO-GANEX process, where the composition of the solvent has been modified by replacing TODGA and DMDOHEMA with cis-mTDDGA in the organic phase and SO3-Ph-BTP with PyTri-Diol in the aqueous phase in order to resolve important issues. The objective of this work is twofold: evaluate the gamma radiolysis resistance of the new EURO-GANEX process by dynamic irradiation conditions simulating the three main steps of the process and validate the design of CIEMAT Náyade, CEA Marcel and INL irradiation loop devices since each of them mimics different aspects of the real process. Náyade and the INL loops could irradiate together the organic and aqueous phases, whereas in the CEA loop, the irradiated solvent is recycled continuously inside a platform with several stages of mixer-settlers containing aqueous flows simulating the three main steps of the process. The extraction performances and changes in the composition of the solvent have been analysed during the irradiation experiment by different techniques: gamma spectrometry and ICP-MS/OES for cations or tracers extraction, and HPLC-MS to quantify the degradation and evaluate the degradation compounds. Additionally, in spite of some differences between the three-irradiation facilities, this inter-institutional study shows that they are three comparative tools, which provide results on the stability towards radiolysis of a liquid-liquid extraction system. Favourable extraction results for the different steps are obtained according to the static irradiation studies found in literature. However, the degradation of cis-mTDDGA is appreciable leading to degradation compounds, some of which form precipitates and produce important changes in viscosity, important aspects that must be addressed prior to the successful industrial application of the new EURO-GANEX process.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2020

Origin of Unusual Acidity and Li+ Diffusivity in a Series of Water-in-Salt Electrolytes.

Superconcentrated aqueous electrolytes ("water-in-salt" electrolytes, or WiSEs) enable various aqueous battery chemistries beyond the voltage limits imposed by the Pourbaix diagram of water. However, their detailed structural and transport properties remain unexplored and could be better understood through added studies. Here, we report on our observations of strong acidity (pH 2.4) induced by lithium bis(trifluoromethane sulfonyl)imide (LiTFSI) at superconcentration (at 20 mol/kg). Multiple nuclear magnetic resonance (NMR) and pulsed-field gradient (PFG) diffusion NMR experiments, density functional theory (DFT) calculations, and molecular dynamics (MD) simulations reveal that such acidity originates from the formation of nanometric ion-rich structures. The experimental and simulation results indicate the separation of water-rich and ion-rich domains at salt concentrations >= 5 m and the acidity arising therefrom is due to deprotonation of water molecules in the ion-rich domains. As such, the ion-rich domain is composed of hydrophobic -CF3 (of TFSI-) and hydrophilic hydroxyl (OH-) groups. At 20 m concentration, the tortuosity and radius of water diffusion channels are estimated to be similar to 10 and similar to 1 nm, respectively, which are close to values obtained from hydrated Nafion membranes that also have hydrophobic polytetrafluoroethylene (PTFE) backbones and hydrophilic channels consisting of SO3- ion cluster networks providing for the transport of ions and water. Thus, we have discovered the structural similarity between WiSE and hydrated Nafion membranes on the nanometer scale.

Han, Kee Sung↗
DOE OSTI2020

Materials Data on PuH18C3S3(O2F)9 by Materials Project

Pu(H2O)9(CF3)3(SO3)3 crystallizes in the hexagonal P6_3/m space group. The structure is zero-dimensional and consists of six fluoroform molecules, six sulfur trioxide molecules, and two Pu(H2O)9 clusters. In each Pu(H2O)9 cluster, Pu5+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are six shorter (2.50 Å) and three longer (2.58 Å) Pu–O bond lengths. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Pu5+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one Pu5+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaH18C3S3(O2F)9 by Materials Project

La(H2O)9(CF3)3(SO3)3 crystallizes in the hexagonal P6_3/m space group. The structure is zero-dimensional and consists of six fluoroform molecules, six sulfur trioxide molecules, and two La(H2O)9 clusters. In each La(H2O)9 cluster, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are six shorter (2.54 Å) and three longer (2.64 Å) La–O bond lengths. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one La3+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one La3+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuH18C3S3(O2F)9 by Materials Project

Lu(H2O)9(CF3)3(SO3)3 crystallizes in the hexagonal P6_3/m space group. The structure is zero-dimensional and consists of six fluoroform molecules, six sulfur trioxide molecules, and two Lu(H2O)9 clusters. In each Lu(H2O)9 cluster, Lu3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are six shorter (2.30 Å) and three longer (2.56 Å) Lu–O bond lengths. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Lu3+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Lu3+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YH18C3S3(O2F)9 by Materials Project

Y(H2O)9(CF3)3(SO3)3 crystallizes in the hexagonal P6_3/m space group. The structure is zero-dimensional and consists of six fluoroform molecules, six sulfur trioxide molecules, and two Y(H2O)9 clusters. In each Y(H2O)9 cluster, Y3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are six shorter (2.38 Å) and three longer (2.58 Å) Y–O bond lengths. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Y3+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Y3+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoH18C3S3(O2F)9 by Materials Project

Ho(H2O)9(CF3)3(SO3)3 crystallizes in the hexagonal P6_3/m space group. The structure is zero-dimensional and consists of six fluoroform molecules, six sulfur trioxide molecules, and two Ho(H2O)9 clusters. In each Ho(H2O)9 cluster, Ho3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are six shorter (2.37 Å) and three longer (2.53 Å) Ho–O bond lengths. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Ho3+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Ho3+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdH18C3S3(O2F)9 by Materials Project

Nd(H2O)9(CF3)3(SO3)3 crystallizes in the hexagonal P6_3/m space group. The structure is zero-dimensional and consists of six fluoroform molecules, six sulfur trioxide molecules, and two Nd(H2O)9 clusters. In each Nd(H2O)9 cluster, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are six shorter (2.49 Å) and three longer (2.58 Å) Nd–O bond lengths. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Nd3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one Nd3+ and two equivalent H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScH16C3S3O17F9 by Materials Project

Sc(H2O)7Sc(H2O)9(CF3)6(SO3)6 crystallizes in the monoclinic Pm space group. The structure is zero-dimensional and consists of six fluoroform molecules, six sulfur trioxide molecules, one Sc(H2O)7 cluster, and one Sc(H2O)9 cluster. In the Sc(H2O)7 cluster, Sc3+ is bonded in a distorted pentagonal bipyramidal geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.15–2.31 Å. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Sc3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Sc3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Sc3+ and two equivalent H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Sc3+ and two H1+ atoms. In the Sc(H2O)9 cluster, Sc3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sc–O bond distances ranging from 2.21–2.60 Å. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Sc3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one Sc3+ and two equivalent H1+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to one Sc3+ and two equivalent H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Sc3+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Sc3+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to one Sc3+ and two equivalent H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdH18C3S3(O2F)9 by Materials Project

Gd(H2O)9(CF3)3(SO3)3 crystallizes in the hexagonal P6_3/m space group. The structure is zero-dimensional and consists of six fluoroform molecules, six sulfur trioxide molecules, and two Gd(H2O)9 clusters. In each Gd(H2O)9 cluster, Gd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are six shorter (2.44 Å) and three longer (2.55 Å) Gd–O bond lengths. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Gd3+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Gd3+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeH12C2S2(O2F)6 by Materials Project

Fe(H2O)6(CF3)2(SO3)2 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of four fluoroform molecules, two iron hexahydrate molecules, and four sulfur trioxide molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SO12 by Materials Project

(SO3)2(O2)9 is beta Plutonium-derived structured and crystallizes in the monoclinic C2 space group. The structure is zero-dimensional and consists of twelve hydrogen peroxide molecules, four sulfur trioxide molecules, and four trioxidane molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TeS4(NO3)2 by Materials Project

N2TeS2(SO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight ammonia molecules, eight sulfur trioxide molecules, and four TeS2 clusters. In each TeS2 cluster, Te4+ is bonded in a water-like geometry to two S atoms. Both Te–S bond lengths are 2.27 Å. There are two inequivalent S sites. In the first S site, S is bonded in a single-bond geometry to one Te4+ atom. In the second S site, S is bonded in a single-bond geometry to one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuS2(NO7)2 by Materials Project

Cu(NO4)2(SO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four sulfur trioxide molecules and two Cu(NO4)2 clusters. In each Cu(NO4)2 cluster, Cu is bonded in a square co-planar geometry to four O atoms. There are two shorter (1.86 Å) and two longer (2.28 Å) Cu–O bond lengths. N is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.21 Å) and one longer (1.32 Å) N–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Cu and one O atom. The O–O bond length is 1.24 Å. In the second O site, O is bonded in a single-bond geometry to one O atom. In the third O site, O is bonded in a single-bond geometry to one N atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Cu and one N atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoH3S2N5O6 by Materials Project

(CoN4)2N2(H2)3(SO3)4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four ammonia molecules, four azanide;cobalt molecules, twelve hydrogen molecules, and eight sulfur trioxide molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnSO11 by Materials Project

(ZnO3)2(SO3)2(O2)5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four hydrogen peroxide molecules, four sulfur trioxide molecules, four trioxidane molecules, and four zinc trihydroxide molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoC3S3(O2F)9 by Materials Project

HoO9(CF3)3(SO3)3 crystallizes in the hexagonal P6_3/m space group. The structure is zero-dimensional and consists of six fluoroform molecules, six sulfur trioxide molecules, and two HoO9 clusters. In each HoO9 cluster, Ho is bonded in a 9-coordinate geometry to nine O atoms. There are six shorter (2.30 Å) and three longer (2.31 Å) Ho–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Ho atom. In the second O site, O is bonded in a single-bond geometry to one Ho atom.

36 MATERIALS SCIENCE↗