One- and three-dimensional infinite arrays of Cu(i) ions exhibited by [Cu(NH3)2]Br and [Cu(NH3)Cl] in the solid state

2003 ◽  
pp. 956 ◽  
Author(s):  
Günter Margraf ◽  
Jan W. Bats ◽  
Michael Bolte ◽  
Hans-Wolfram Lerner ◽  
Matthias Wagner
Keyword(s):  
Solid State ◽  
Three Dimensional

A Free Energy Perturbation Approach to Estimate the Intrinsic Solubilities of Drug-like Small Molecules

2019 ◽  
Author(s):  
Sayan Mondal ◽  
Gary Tresadern ◽  
Jeremy Greenwood ◽  
Byungchan Kim ◽  
Joe Kaus ◽  
...  
Keyword(s):  
Solid State ◽  
Small Molecules ◽  
Three Dimensional ◽  
Aqueous Solubility ◽  
Computational Approach ◽  
Free Energy Perturbation ◽  
Perturbation Approach ◽  
Energy Perturbation ◽  
State Form ◽  
Good Agreement

<p>Optimizing the solubility of small molecules is important in a wide variety of contexts, including in drug discovery where the optimization of aqueous solubility is often crucial to achieve oral bioavailability. In such a context, solubility optimization cannot be successfully pursued by indiscriminate increases in polarity, which would likely reduce permeability and potency. Moreover, increasing polarity may not even improve solubility itself in many cases, if it stabilizes the solid-state form. Here we present a novel physics-based approach to predict the solubility of small molecules, that takes into account three-dimensional solid-state characteristics in addition to polarity. The calculated solubilities are in good agreement with experimental solubilities taken both from the literature as well as from several active pharmaceutical discovery projects. This computational approach enables strategies to optimize solubility by disrupting the three-dimensional solid-state packing of novel chemical matter, illustrated here for an active medicinal chemistry campaign.</p>

scholarly journals Na3Co2(As0.52P0.48)O4(As0.95P0.05)2O7

2013 ◽  
Vol 69 (12) ◽  
pp. i85-i86 ◽  
Author(s):  
Youssef Ben Smida ◽  
Abderrahmen Guesmi ◽  
Mohamed Faouzi Zid ◽  
Ahmed Driss
Keyword(s):  
Solid State ◽  
Solid State Reaction ◽  
Title Compound ◽  
General Position ◽  
Structural Model ◽  
Three Dimensional ◽  
The Other ◽  
Coordination Polyhedra ◽  
Bond Valence Sum ◽  
Full Occupancy

The title compound, trisodium dicobalt(II) (arsenate/phosphate) (diarsenate/diphosphate), was prepared by a solid-state reaction. It is isostructural with Na3Co2AsO4As2O7. The framework shows the presence of CoX22O12(X2 is statistically disordered with As0.95P0.05) units formed by sharing corners between Co1O6octahedra andX22O7groups. These units form layers perpendicular to [010]. Co2O6octahedra andX1O4(X1 = As0.54P0.46) tetrahedra form Co2X1O8chains parallel to [001]. Cohesion between layers and chains is ensured by theX22O7groups, giving rise to a three-dimensional framework with broad tunnels, running along thea- andc-axis directions, in which the Na+ions reside. The two Co2+cations, theX1 site and three of the seven O atoms lie on special positions, with site symmetries 2 andmfor the Co,mfor theX1, and 2 andm(× 2) for the O sites. One of two Na atoms is disordered over three special positions [occupancy ratios 0.877 (10):0.110 (13):0.066 (9)] and the other is in a general position with full occupancy. A comparison between structures such as K2CdP2O7, α-NaTiP2O7and K2MoO2P2O7is made. The proposed structural model is supported by charge-distribution (CHARDI) analysis and bond-valence-sum (BVS) calculations. The distortion of the coordination polyhedra is analyzed by means of the effective coordination number.

scholarly journals PEO Infiltration of Porous Garnet-Type Lithium-Conducting Solid Electrolyte Thin Films

Ceramics ◽  
2021 ◽  
Vol 4 (3) ◽  
pp. 421-436
Author(s):  
Aamir Iqbal Waidha ◽  
Vanita Vanita ◽  
Oliver Clemens
Keyword(s):  
Thin Films ◽  
Solid State ◽  
Ionic Conductivity ◽  
Electrochemical Impedance ◽  
Three Dimensional ◽  
Lithium Ion ◽  
Interfacial Resistance ◽  
Composite Electrolytes ◽  
Ion Conducting ◽  
Polymer Infiltration

Composite electrolytes containing lithium ion conducting polymer matrix and ceramic filler are promising solid-state electrolytes for all solid-state lithium ion batteries due to their wide electrochemical stability window, high lithium ion conductivity and low electrode/electrolyte interfacial resistance. In this study, we report on the polymer infiltration of porous thin films of aluminum-doped cubic garnet fabricated via a combination of nebulized spray pyrolysis and spin coating with subsequent post annealing at 1173 K. This method offers a simple and easy route for the fabrication of a three-dimensional porous garnet network with a thickness in the range of 50 to 100 µm, which could be used as the ceramic backbone providing a continuous pathway for lithium ion transport in composite electrolytes. The porous microstructure of the fabricated thin films is confirmed via scanning electron microscopy. Ionic conductivity of the pristine films is determined via electrochemical impedance spectroscopy. We show that annealing times have a significant impact on the ionic conductivity of the films. The subsequent polymer infiltration of the porous garnet films shows a maximum ionic conductivity of 5.3 × 10−7 S cm−1 at 298 K, which is six orders of magnitude higher than the pristine porous garnet film.

Development of a three-dimensional color rendition space for tunable solid-state light sources

2021 ◽  
Vol 2021 (29) ◽  
pp. 136-140
Author(s):  
Dorukalp Durmus
Keyword(s):  
Solid State ◽  
Dimensional Space ◽  
Three Dimensional ◽  
Color Discrimination ◽  
Continuous Measure ◽  
Light Sources ◽  
Vast Number ◽  
Lighting Systems ◽  
Single Number

The quality of building electric lighting systems can be assessed using color rendition metrics. However, color rendition metrics are limited in quantifying tunable solid-state light sources, since tunable lighting systems can generate a vast number of different white light spectra, providing flexibility in terms of color quality and energy efficiency. Previous research suggests that color rendition is multi-dimensional in nature, and it cannot be simplified to a single number. Color shifts under a test light source in comparison to a reference illuminant, changes in color gamut, and color discrimination are important dimensions of the quality of electric light sources, which are not captured by a single-numbered metric. To address the challenges in color rendition characterization of modern solid-state light sources, the development of a multi-dimensional color rendition space is proposed. The proposed continuous measure can quantify the change in color rendition ability of tunable solid-state light devices with caveats. Future work, discretization of the continuous color rendition space, will be carried out to address the shortcomings of a continuous three-dimensional space.

Three-dimensional nitrogen-doped graphene hydrogel-based flexible all-solid-state supercapacitors

2021 ◽  
Author(s):  
Wei Wang ◽  
Wan-Yun Xie ◽  
Fei-Xiang Zhou ◽  
Liang Chen ◽  
Minjie Zhou ◽  
...  
Keyword(s):  
Solid State ◽  
Three Dimensional ◽  
Nitrogen Doped ◽  
Nitrogen Doped Graphene ◽  
Doped Graphene

Li-based MOF-derived multifunctional PEO polymer solid-state electrolyte for lithium energy storage

2022 ◽  
Author(s):  
Xiang Han ◽  
Tiantian Wu ◽  
Lanhui Gu ◽  
Dian Tian
Keyword(s):  
Energy Storage ◽  
Solid State ◽  
Metal Organic Framework ◽  
Three Dimensional ◽  
Isophthalic Acid ◽  
Solid State Electrolyte ◽  
Metal Organic ◽  
Solvothermal Conditions ◽  
Organic Framework

A three-dimensional (3D) metal-organic framework containing Li-oxygen clusters, namely {[Li2(IPA)]·DMF}n (1) (H2IPA = isophthalic acid), has been constructed under solvothermal conditions. The Li-based MOF can be applied to lithium energy...

Observation of Growth Front on the Initial Stage of Goss Abnormally-Growing Grain in Fe-3%Si Steel

2013 ◽  
Vol 753 ◽  
pp. 307-310
Author(s):  
Kyung Jun Ko ◽  
Jong Tae Park ◽  
Chan Hee Han
Keyword(s):  
Solid State ◽  
Grain Boundary ◽  
Three Dimensional ◽  
Secondary Recrystallization ◽  
Growth Front ◽  
Very High Frequency ◽  
Grain Boundary Mobility ◽  
Initial Stage ◽  
The Matrix

During abnormal grain growth, a few Goss grains grow exclusively fast and consume the matrix grains. The Goss abnormally-growing grain (AGG) has peculiar features which are irregular grain boundaries and very high frequency of peninsular grains nearby the growth front of AGG and island grains trapped inside AGG. These features might provide a clue for clarifying the mechanism of Goss AGG. The experimentally-observed microstructural feature and grain boundary characterization of Goss were approached by the solid-state wetting mechanism. In this study, observing the three-dimensional wetting morphology in serial section images of Goss AGG by EBSD, we report some direct microstrucrual evidence supporting solid-state wetting mechanism for Goss AGG. The solid-state wetting mechanism for the evolution of the Goss AGG in Fe-3%Si steel explains the microstructural features evolved during secondary recrystallization, which cannot be approached by the conventional theories based on the grain boundary mobility.

Stable three-dimensional metal hydride anodes for solid-state lithium storage

2019 ◽  
Vol 18 ◽  
pp. 423-428 ◽  
Author(s):  
Fangjie Mo ◽  
Xiaowei Chi ◽  
Sangpu Yang ◽  
Feilong Wu ◽  
Yun Song ◽  
...  
Keyword(s):  
Solid State ◽  
Metal Hydride ◽  
Three Dimensional ◽  
Lithium Storage
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