scholarly journals Visible colorimetric dosimetry of UV and ionizing radiations by a dual-module photochromic nanocluster

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Huangjie Lu ◽  
Jian Xie ◽  
Xin-Yu Wang ◽  
Yaxing Wang ◽  
Zi-Jian Li ◽  
...  
Keyword(s):  
Density Functional ◽  
Color Change ◽  
Density Functional Theory Calculations ◽  
High Energy ◽  
X Ray Diffraction ◽  
Dual Module ◽  
Π Stacking Interaction ◽  
Ionizing Radiations ◽  
External Stimuli ◽  
Naked Eye Detection

AbstractRadiation dosimeters displaying conspicuous response of irradiance are highly desirable, owing to the growing demand of monitoring high-energy radiation and environmental exposure. Herein, we present a case of dosimetry based on a discrete nanocluster, [Th6(OH)4(O)4(H2O)6](TPC)8(HCOO)4∙4DMF∙H2O (Th-SINAP-100), by judiciously incorporating heavy Th6 polynuclear centers as radiation attenuator and organic linkers as photo-responsive sensor. Interestingly, dual-module photochromic transitions upon multiple external stimuli including UV, β-ray, and γ-ray are integrated into this single material. The striking color change, and more significantly, the visible color transition of luminescence in response to accumulating radiation dose allow an on-site quantitative platform for naked-eye detection of ionization radiations over a broad range (1–80 kGy). Single crystal X-ray diffraction and density functional theory calculations reveal that the dual-module photochromism can be attributed to the π(TPC) → π*(TPC) intermolecular charge transfer driven by enhanced π-π stacking interaction between the adjacent TPC moieties upon irradiation.

scholarly journals Visible Colorimetric Dosimetry of UV and Ionizing Radiations by a Dual-Module Photochromic Nanocluster

2020 ◽  
Author(s):  
Huangjie Lu ◽  
Jian Xie ◽  
Xin-Xu Wang ◽  
Yaxing Wang ◽  
Zi-Jian Li ◽  
...  
Keyword(s):  
Color Change ◽  
Recent Decade ◽  
High Energy ◽  
First Case ◽  
Dual Module ◽  
Π Stacking Interaction ◽  
Ionizing Radiations ◽  
External Stimuli ◽  
Naked Eye Detection ◽  
Single Material

Abstract Radiation dosimeters displaying conspicuous response of irradiance are highly desirable over the recent decade owing to the growing demand of monitoring high-energy radiation and environmental exposure. Herein, we present the first case of dosimetry based on a discrete nanocluster by judicious incorporating heavy Th6 polynuclear centers as radiation attenuator and organic linkers as photo-responsive sensor to enhance chromic response. Rather unusual dual-module photochromic transitions upon multiple external stimuli including UV, β-ray, and γ-ray are integrated into this single material. The striking color change, and more significantly, the visible chromic transition of luminescence in response to accumulating radiation dose allow an on-site quantitative platform for naked-eye detection of ionization radiations over a broad range (1–80 kGy). SC-XRD and DFT calculations revealed that the dual-module photochromism can be attributed to a unique π(TPC)→π*(TPC) intermolecular charge transfer (IeMCT) driven by enhanced π-π stacking interaction between the adjacent TPC moieties upon irradiations.

scholarly journals The Stone–Wales transformation: from fullerenes to graphite, from radiation damage to heat capacity

2016 ◽  
Vol 374 (2076) ◽  
pp. 20150317 ◽  
Author(s):  
M. I. Heggie ◽  
G. L. Haffenden ◽  
C. D. Latham ◽  
T. Trevethan
Keyword(s):  
Heat Capacity ◽  
Density Functional ◽  
Local Density ◽  
Density Functional Theory Calculations ◽  
High Energy ◽  
Functional Theory ◽  
High Temperature Heat Capacity ◽  
Bond Rotation ◽  
Buckminster Fullerene ◽  
Equilibrium Concentrations

The Stone–Wales (SW) transformation, or carbon-bond rotation, has been fundamental to understanding fullerene growth and stability, and ab initio calculations show it to be a high-energy process. The nature and topology of the fullerene energy landscape shows how the I h -C 60 must be the final product, if SW transformations are fast enough, and various mechanisms for their catalysis have been proposed. We review SW transformations in fullerenes and then discuss the analogous transformation in graphite, where they form the Dienes defect, originally posited to be a transition state in the direct exchange of a bonded atom pair. On the basis of density functional theory calculations in the local density approximation, we propose that non-equilibrium concentrations of the Dienes defect arising from displacing radiation are rapidly healed by point defects and that equilibrium concentrations of Dienes defects are responsible for the divergent ultra-high-temperature heat capacity of graphite. This article is part of the themed issue ‘Fullerenes: past, present and future, celebrating the 30th anniversary of Buckminster Fullerene’.

scholarly journals High-Pressure Structural Behavior and Equation of State of Kagome Staircase Compound, Ni3V2O8

Crystals ◽  
2020 ◽  
Vol 10 (10) ◽  
pp. 910
Author(s):  
Daniel Diaz-Anichtchenko ◽  
Robin Turnbull ◽  
Enrico Bandiello ◽  
Simone Anzellini ◽  
Daniel Errandonea
Keyword(s):  
High Pressure ◽  
Equation Of State ◽  
Density Functional ◽  
Room Temperature ◽  
Ambient Pressure ◽  
Density Functional Theory Calculations ◽  
X Ray Diffraction ◽  
X Ray ◽  
Cell Parameters ◽  
A Chain

We report on high-pressure synchrotron X-ray diffraction measurements on Ni3V2O8 at room-temperature up to 23 GPa. According to this study, the ambient-pressure orthorhombic structure remains stable up to the highest pressure reached in the experiments. We have also obtained the pressure dependence of the unit-cell parameters, which reveals an anisotropic compression behavior. In addition, a room-temperature pressure–volume third-order Birch–Murnaghan equation of state has been obtained with parameters: V0 = 555.7(2) Å3, K0 = 139(3) GPa, and K0′ = 4.4(3). According to this result, Ni3V2O8 is the least compressible kagome-type vanadate. The changes of the crystal structure under compression have been related to the presence of a chain of edge-sharing NiO6 octahedral units forming kagome staircases interconnected by VO4 rigid tetrahedral units. The reported results are discussed in comparison with high-pressure X-ray diffraction results from isostructural Zn3V2O8 and density-functional theory calculations on several isostructural vanadates.

A high-pressure study of HfC and nano-crystalline TiC by X-ray diffraction and density functional theory calculations

2020 ◽  
Vol 34 (34) ◽  
pp. 2050393
Author(s):  
Lun Xiong ◽  
Bin Li ◽  
Bi Liang ◽  
Jinxia Zhu ◽  
Hong Yi ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
High Pressure ◽  
Bulk Modulus ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Xrd Analysis ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
X Ray ◽  
Nano Crystalline

The equation of state (EOS) of HfC and nanosized TiC at high pressure has been studied by means of synchrotron radiation X-ray diffraction (XRD) in a diamond anvil cell (DAC) at ambient temperature, and density functional theory (DFT) calculations. XRD analysis showed that the cubic structure of HfC and nanosized TiC maintained to the maximum pressures. The XRD data yield a bulk modulus [Formula: see text] GPa with [Formula: see text] of HfC. In addition, the bulk modulus of nanosized TiC derived from XRD data is [Formula: see text] GPa with [Formula: see text].

scholarly journals Classical Polarizable Force Field to Study Hydrated Hectorite: Optimization on DFT Calculations and Validation against XRD Data

Minerals ◽  
2018 ◽  
Vol 8 (5) ◽  
pp. 205 ◽  
Author(s):  
Ragnhild Hånde ◽  
Vivien Ramothe ◽  
Stéphane Tesson ◽  
Baptiste Dazas ◽  
Eric Ferrage ◽  
...  
Keyword(s):  
Force Field ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
X Ray Diffraction ◽  
Electronic Density ◽  
Functional Theory ◽  
Polarizable Force Field ◽  
Xrd Patterns ◽  
The One ◽  
Dynamics Simulations

Following our previous works on dioctahedral clays, we extend the classical Polarizable Ion Model (PIM) to trioctahedral clays, by considering dry Na-, Cs-, Ca- and Sr-hectorites as well as hydrated Na-hectorite. The parameters of the force field are determined by optimizing the atomic forces and dipoles on density functional theory calculations. The simulation results are validated by comparison with experimental X-ray diffraction (XRD) data. The XRD patterns calculated from classical molecular dynamics simulations performed with the PIM force field are in very good agreement with experimental results. In the bihydrated state, the less structured electronic density profile obtained with PIM compared to the one from the state-of-the-art non-polarizable force field clayFF explains the slightly better agreement between the PIM results and experiments.

Synthesis, Structure, and Visible Phosphorescence Emission of Novel CuI Coordination Polymers Based on 4,4′-Bis(3-pyridyl)-2,2′-bis(hydroxylmethyl) Biphenyl

2015 ◽  
Vol 68 (2) ◽  
pp. 307 ◽  
Author(s):  
Guo-Xia Jin ◽  
Jian-Ping Ma ◽  
Chuan-Zhi Sun ◽  
Yu-Bin Dong
Keyword(s):  
Coordination Polymers ◽  
Density Functional ◽  
Room Temperature ◽  
Emission Spectra ◽  
Density Functional Theory Calculations ◽  
X Ray Diffraction ◽  
Ligand Charge Transfer ◽  
Yellow Orange ◽  
The Difference ◽  
1D Chains

Four new CuI coordination polymers, [(CuCl)L]n (1), {[(CuCl)2L2]·(H2O)}n (2), [(CuBr)L]n (3), and {[(CuBr)2L2]·(H2O)}n (4), were obtained from a new ligand 4,4′-bis(3-pyridyl)-2,2′-bis(hydroxylmethyl) biphenyl (L) and characterized by single-crystal X-ray diffraction. In 1 and 3, the rhombic [Cu2(μ-X)2] units are connected to each other by the bidentate linkers to form an infinite 1D double chain (X = Cl, Br). Such 1D chains are arranged into a 2D sheet through inter-chain π···π interactions. In 2 and 4, there are similar 1D double chains, but different inter-chain arrangement. Such 1D chains are connected into a 2D layer and further arranged in an ABAB fashion through O–H···X hydrogen bonds. The emission spectra and lifetimes in the microsecond range were measured at room temperature and at 77 K. Complexes 1 and 3 exhibit strong orange and yellow–orange emission in the solid state at room temperature, and were assigned to X-and M-to-ligand charge transfer excited states based on density functional theory calculations. The emission property of 2 and 4 was distinctly different from that of 1 and 3, probably due to the difference in coordination environments of the CuI centres as well as the dissimilar intermolecular arrangement.

Investigation of Structural Evolution of Li1.1V3O8 by In Situ X-ray Diffraction and Density Functional Theory Calculations

2017 ◽  
Vol 29 (5) ◽  
pp. 2364-2373 ◽  
Author(s):  
Qing Zhang ◽  
Alexander B. Brady ◽  
Christopher J. Pelliccione ◽  
David C. Bock ◽  
Andrea M. Bruck ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Structural Evolution ◽  
Density Functional Theory Calculations ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
X Ray
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