DFT-Chemical Pressure Analysis: Visualizing the Role of Atomic Size in Shaping the Structures of Inorganic Materials

2012 ◽  
Vol 134 (13) ◽  
pp. 5991-5999 ◽  
Author(s):  
Daniel C. Fredrickson
Keyword(s):  
Inorganic Materials ◽  
Atomic Size ◽  
Chemical Pressure ◽  
Pressure Analysis

Progress in Visualizing Atomic Size Effects with DFT-Chemical Pressure Analysis: From Isolated Atoms to Trends in AB5 Intermetallics

2014 ◽  
Vol 10 (8) ◽  
pp. 3380-3392 ◽  
Author(s):  
Veronica M. Berns ◽  
Joshua Engelkemier ◽  
Yiming Guo ◽  
Brandon J. Kilduff ◽  
Daniel C. Fredrickson
Keyword(s):  
Size Effects ◽  
Atomic Size ◽  
Chemical Pressure ◽  
Pressure Analysis

scholarly journals Tutorial on Chemical Pressure Analysis: How Atomic Packing Drives Laves/Zintl Intergrowth in K3Au5Tl

Crystals ◽  
2021 ◽  
Vol 11 (8) ◽  
pp. 906
Author(s):  
Erdong Lu ◽  
Jonathan S. Van Van Buskirk ◽  
Jingxiang Cheng ◽  
Daniel C. Fredrickson
Keyword(s):  
Software Package ◽  
Hard Spheres ◽  
Interactive System ◽  
Size Factor ◽  
Zintl Phase ◽  
Web Browser ◽  
Atomic Size ◽  
Atomic Packing ◽  
Chemical Pressure ◽  
Pressure Analysis

The tight atomic packing generally exhibited by alloys and intermetallics can create the impression of their being composed of hard spheres arranged to maximize their density. As such, the atomic size factor has historically been central to explanations of the structural chemistry of these systems. However, the role atomic size plays structurally has traditionally been inferred from empirical considerations. The recently developed DFT-Chemical Pressure (CP) analysis has opened a path to investigating these effects with theory. In this article, we provide a step-by-step tutorial on the DFT-CP method for non-specialists, along with advances in the approach that broaden its applicability. A new version of the CP software package is introduced, which features an interactive system that guides the user in preparing the necessary electronic structure data and generating the CP scheme, with the results being readily visualized with a web browser (and easily incorporated into websites). For demonstration purposes, we investigate the origins of the crystal structure of K3Au5Tl, which represents an intergrowth of Laves and Zintl phase domains. Here, CP analysis reveals that the intergrowth is supported by complementary CP features of NaTl-type KTl and MgCu2-type KAu2 phases. In this way, K3Au5Tl exemplifies how CP effects can drive the merging for geometrical motifs derived from different families of intermetallics through a mechanism referred to as epitaxial stabilization.

Recent Progress in the Analysis of Captopril Using Electrochemical Methods: A Review

2019 ◽  
Vol 15 (3) ◽  
pp. 198-206 ◽  
Author(s):  
Sarfaraz Ahmed Mahesar ◽  
Saeed Ahmed Lakho ◽  
Syed Tufail Hussain Sherazi ◽  
Hamid Ali Kazi ◽  
Kamran Ahmed Abro ◽  
...  
Keyword(s):  
Enzyme Inhibitor ◽  
Modified Electrodes ◽  
High Sensitivity ◽  
Pharmaceutical Formulations ◽  
Inorganic Materials ◽  
Electrochemical Methods ◽  
Nano Particles ◽  
Moderate Heart Failure ◽  
Analytical Instrumentation

Background: Captopril is the synthetic dipeptide used as an angiotensin converting enzyme inhibitor. Captopril is used to treat hypertension as well as for the treatment of moderate heart failure. Analytical instrumentation and methodology plays an important role in pharmaceutical analysis. Methods: This review presents some important applications of electrochemical modes used for the analysis of captopril. So far captopril has been analyzed by using different bare and modified working electrodes with a variety of modifiers from organic and inorganic materials to various types of nano particles/materials. Results: This paper presents some of the methods which have been published in the last few years i.e. from 2003 to 2016. This review highlights the role of the analytical instrumentation, particularly electrochemical methods in assessing captopril using various working electrodes. Conclusion: A large number of studies on voltammetry noted by means of various bare and modified electrodes. Among all of the published voltammetric methods, DPV, SWV, CV and miscellaneous modes were trendy techniques used to analyze captopril in pharmaceutical formulations as well as biological samples. Electrodes modified with nanomaterials are promising sensing tools as this showed high sensitivity, good accuracy with precision as well as selectivity. In comparison to chromatographic methods, the main advantages of electrochemical methods are its cheaper instrumentation, lower detection limit and minimal or no sample preparation.

Role of Bi chemical pressure on electrical properties of BiFeO3–BaTiO3–based ceramics

2021 ◽  
Vol 114 ◽  
pp. 106562
Author(s):  
Tauseef Ahmed ◽  
Salman Ali Khan ◽  
JiHee Bae ◽  
Muhammad Habib ◽  
Fazli Akram ◽  
...  
Keyword(s):  
Electrical Properties ◽  
Chemical Pressure

scholarly journals The Role of New Inorganic Materials in Composite Membranes for Water Disinfection

Membranes ◽  
2020 ◽  
Vol 10 (5) ◽  
pp. 101 ◽  
Author(s):  
Roberto Castro-Muñoz
Keyword(s):  
Composite Membranes ◽  
Membrane Bioreactors ◽  
Polymeric Membranes ◽  
Inorganic Materials ◽  
Water Disinfection ◽  
Biologically Active ◽  
Separation Performance ◽  
Nanofiltration Membrane ◽  
Physical And Chemical

Today, there is an increasing interest in improving the physicochemical properties of polymeric membranes by merging the membranes with different inorganic materials. These so-called composite membranes have been implemented in different membrane-based technologies (e.g., microfiltration, ultrafiltration, nanofiltration, membrane bioreactors, among others) for water treatment and disinfection. This is because such inorganic materials (such as TiO2-, ZnO-, Ag-, and Cu-based nanoparticles, carbon-based materials, to mention just a few) can improve the separation performance of membranes and also some other properties, such as antifouling, mechanical, thermal, and physical and chemical stability. Moreover, such materials display specific biological activity towards viruses, bacteria, and protozoa, showing enhanced water disinfection properties. Therefore, the aim of this review is to collect the latest advances (in the last five years) in using composite membranes and new hybrid materials for water disinfection, paying particular emphasis on relevant results and new hydride composites together with their preparation protocols. Moreover, this review addresses the main mechanism of action of different conventional and novel inorganic materials toward biologically active matter.

The Role Of Microstructures And The Diffusion Of Hydrogen In A Plain Carbon Eutectoid Steel For Pressure Vessels

2012 ◽  
Author(s):  
Ronnie Higuchi Rusli
Keyword(s):  
Hydrogen Embrittlement ◽  
Room Temperature ◽  
Pressure Vessels ◽  
Electrochemical Technique ◽  
Eutectoid Steel ◽  
Chemical Pressure ◽  
Hydrogen Retention ◽  
Cold Worked ◽  
Diffusion Of Hydrogen

An electrochemical technique was used to measure the room temperature diffusivity and trapping of hydrogen in a 0.82%C steel for chemical pressure vessels in two micro structural conditions (a) the cold worked pearlitic state and (b) the hardened and tempered state. Trapping of hydrogen occurs in both structures but with more traps in the cold worked structure. Base on experimental results and observation, different hydrogen retention (trapping) behavior operates in the two structures. It was also found that patented and cold worked steels are much less susceptible to hydrogen induced embrittlement than similar steels in the hardened and tempered condition. Key words: Diffusivity of hydrogen; hydrogen embrittlement; cold–worked

Role of chemical pressure on optical and electronic structure of Ho2Ge x Ti2−x O7

2019 ◽  
Vol 32 (11) ◽  
pp. 115501
Author(s):  
Manjari Shukla ◽  
Soma Banik ◽  
Rajan K Pandey ◽  
Chandan Upadhyay
Keyword(s):  
Electronic Structure ◽  
Chemical Pressure

scholarly journals The Role of Rare Variants in Systolic Blood Pressure: Analysis of ExomeChip Data in HyperGEN African Americans

2015 ◽  
Vol 79 (1) ◽  
pp. 20-27 ◽  
Author(s):  
Yun Ju Sung ◽  
Jacob Basson ◽  
Nuo Cheng ◽  
Khanh-Dung H. Nguyen ◽  
Priyanka Nandakumar ◽  
...  
Keyword(s):  
Blood Pressure ◽  
African Americans ◽  
Systolic Blood Pressure ◽  
Rare Variants ◽  
Pressure Analysis
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