Computational Screening of All Stoichiometric Inorganic Materials

Computational Screening of All Stoichiometric Inorganic Materials

Forming a four-component compound from the first 103 elements of the periodic table results in more than 1012 combinations. Such a materials space is intractable to high-throughput experiment or first-principle computation. We introduce a framework to address this problem and quantify how many materials can exist. We apply principles of valency and electronegativity to filter chemically implaus...

GPU Computational Screening of Carbon Capture Materials

In order to reduce the current costs associated with carbon capture technologies, novel materials such as zeolites and metal-organic frameworks that are based on microporous networks are being studied. We have developed a GPU code that can characterize and screen a large database of zeolite structures and help identify the most e cient structures for carbon capture. The interactions between the...

Application of All Ceramic Materials in Dentistry

The daily increase in Patientschr('39') demand for cosmetic treatments has led to dental restorations moving towards the use of all-ceramic materials. The development of all-ceramic restorations over the last decade has revolutionized aesthetic dentistry. Recent advances in ceramic manufacturing and processing methods have led to the evolutionary growth of all-ceramic materials with superior bi...

Porous Inorganic Materials

M41S: A family of mesoporous materials including MCM41, MCM-48, and MCM-50 MSU-1,2,3,4: Michigan State University no. 1, 2, 3, 4, a series of wormhole mesoporous materials prepared in the presence of nonionic surfactants Pluronic: polyethylene oxide–polypropylene oxide triblock surfactant, (EO)m(PO)n(EO)m, for example, P123 = (EO)20 (PO)70(EO)20 SBA-x: Santa Barbara no. x, a series of mesoporou...

Computational Inorganic Chemistry