Boosting theoretical zeolitic framework generation for the determination of new materials structures using GPU programming

2011 ◽  
Vol 13 (10) ◽  
pp. 4674 ◽  
Author(s):  
Laurent A. Baumes ◽  
Frederic Kruger ◽  
Santiago Jimenez ◽  
Pierre Collet ◽  
Avelino Corma
Keyword(s):  
Gpu Programming ◽  
New Materials ◽  
Zeolitic Framework

Texture and Strain Experiments at OPAL

2010 ◽  
Vol 638-642 ◽  
pp. 2823-2828 ◽  
Author(s):  
Ulf Garbe ◽  
Oliver Kirstein ◽  
Andrew Studer ◽  
Vladimir Luzin ◽  
Klaus Dieter Liss
Keyword(s):  
Residual Stresses ◽  
New Technologies ◽  
Physical And Mechanical Properties ◽  
Local Variation ◽  
Inhomogeneous Deformation ◽  
New Materials ◽  
Destructive Analysis ◽  
Properties Of Materials ◽  
Non Destructive

In response to the development of new materials and the application of materials and components in new technologies the direct measurement, calculation and evaluation of textures and residual stresses has gained worldwide significance in recent years. Non-destructive analysis for phase specific residual stresses and textures is only possible by means of diffraction methods. The determination of global texture and the local variation of texture for example by inhomogeneous deformation are very important due to the coherence between the texture and the physical and mechanical properties of materials.

Determination of the ordered distribution of aluminum atoms in a zeolitic framework. Part II

Zeolites ◽  
1995 ◽  
Vol 15 (1) ◽  
pp. 21-32 ◽  
Author(s):  
T. Takaishi ◽  
M. Kato ◽  
K. Itabashi
Keyword(s):  
Zeolitic Framework

scholarly journals Recognition-Control and Host-Guest Interactions in High-Symmetry Cocrystals of Fullerenes with Cubane and Mesitylene

2020 ◽  
Author(s):  
Gábor Bortel ◽  
Éva Kováts ◽  
Dávid Földes ◽  
Emma Jakab ◽  
Gábor Durkó ◽  
...  
Keyword(s):  
Structure Determination ◽  
Molecular Crystals ◽  
High Symmetry ◽  
New Materials ◽  
Size Dependent ◽  
Limited Success ◽  
Global Phase Diagrams ◽  
Molecule Interactions ◽  
The Stability

The limited success in the prediction of structure is one of the most serious problems in the engineering of molecular crystals. Here we show that the packing of high-symmetry molecules such as ball-shaped rotating fullerenes, cube-shaped cubane and octahedral-shaped mesitylene dimers give rise to the formation of cubic cocrystals with easily predictable lattice parameters. We present the synthesis and structure determination of Sc3N@C80-Ih cocrystals with cubane (C8H8) and mesitylene (C9H12) and compare the new materials with related C60 and C70 based structures. In this family of materials, most atom-to-atom interactions are averaged out by the symmetry and the crystal structures can be described in terms of classical molecule-to-molecule interactions. Size-dependent homo- and heteromolecular contacts control the stability of the ball-cube and ball-octahedron systems creating several host-guest and recognition-controlled regions. The analysis of the global phase diagrams explains not only the stability of the observed materials, but also the instability of a missing derivative.

scholarly journals Alternative Green Extraction Phases Applied to Microextraction Techniques for Organic Compound Determination

Separations ◽  
2019 ◽  
Vol 6 (3) ◽  
pp. 35 ◽  
Author(s):  
Eduardo Carasek ◽  
Gabrieli Bernardi ◽  
Sângela N. do Carmo ◽  
Camila M.S. Vieira
Keyword(s):  
Organic Compound ◽  
Sample Preparation ◽  
Organic Compounds ◽  
Low Cost ◽  
Environmentally Friendly ◽  
New Materials ◽  
Green Extraction ◽  
Fields Of Study ◽  
Microextraction Techniques

The use of green extraction phases has gained much attention in different fields of study, including in sample preparation for the determination of organic compounds by chromatography techniques. Green extraction phases are considered as an alternative to conventional phases due to several advantages such as non-toxicity, biodegradability, low cost and ease of preparation. In addition, the use of greener extraction phases reinforces the environmentally-friendly features of microextraction techniques. Thus, this work presents a review about new materials that have been used in extraction phases applied to liquid and sorbent-based microextractions of organic compounds in different matrices.

scholarly journals Three-dimensional electron diffraction for porous crystalline materials: structural determination and beyond

2021 ◽  
Author(s):  
Zhehao Huang ◽  
Tom Willhammar ◽  
Xiaodong Zou
Keyword(s):  
Electron Diffraction ◽  
Three Dimensional ◽  
Structural Determination ◽  
New Materials ◽  
Dimensional Electron ◽  
X Ray Diffraction ◽  
Crystalline Materials ◽  
X Ray ◽  
Structural Details

Three-dimensional electron diffraction is a powerful tool for accurate structure determination of zeolite, MOF, and COF crystals that are too small for X-ray diffraction. By revealing the structural details, the properties of the materials can be understood, and new materials and applications can be designed.

Two Phase Model of Diffusion in Polycrystalline Material

2014 ◽  
Vol 1040 ◽  
pp. 614-619
Author(s):  
Marija V. Chepak-Gizbrekht ◽  
E.V. Shvagrukova
Keyword(s):  
Mass Transfer ◽  
Grain Boundaries ◽  
Mechanical Characteristics ◽  
Polycrystalline Material ◽  
Approximate Analytical Solution ◽  
Boundary Phase ◽  
New Materials ◽  
Two Phase ◽  
Physical And Mechanical Characteristics

Diffusion research is important for understanding of many processes based on mass transfer. In many respects, diffusion, determines physical and mechanical characteristics for new materials with fine-dispersed matter and a large number of grain boundaries and phases. Models of diffusion along grain boundaries and their modifications are widely known in literature, but they are not always applicable to nanomaterials due to indistinct determination of some notions. At the present paper the model of diffusion is presented, which considers boundaries and area near boundaries as a phase with special properties. Mass transfer between the volume of a grain and a boundary phase is taken into account. The approximate analytical solution of the problem is formulated. In the general case the problem is solved numerically. Non monotonic distributions of concentrations in volume are obtained.

scholarly journals Rapid Surface Sensitivity and Selectivity Determination of New Materials Based on CdS, ZnS

2016 ◽  
Vol 152 ◽  
pp. 634-638 ◽  
Author(s):  
I.A. Kirovskaya ◽  
E.V. Mironova ◽  
A.A. Grigan ◽  
S.N. Pogodin ◽  
K.S. Zhansakova
Keyword(s):  
New Materials ◽  
Surface Sensitivity ◽  
Sensitivity And Selectivity

scholarly journals Recognition-Control and Host-Guest Interactions in High-Symmetry Cocrystals of Fullerenes with Cubane and Mesitylene

2020 ◽  
Author(s):  
Gábor Bortel ◽  
Éva Kováts ◽  
Dávid Földes ◽  
Emma Jakab ◽  
Gábor Durkó ◽  
...  
Keyword(s):  
Structure Determination ◽  
Molecular Crystals ◽  
High Symmetry ◽  
New Materials ◽  
Size Dependent ◽  
Limited Success ◽  
Global Phase Diagrams ◽  
Molecule Interactions ◽  
The Stability

The limited success in the prediction of structure is one of the most serious problems in the engineering of molecular crystals. Here we show that the packing of high-symmetry molecules such as ball-shaped rotating fullerenes, cube-shaped cubane and octahedral-shaped mesitylene dimers give rise to the formation of cubic cocrystals with easily predictable lattice parameters. We present the synthesis and structure determination of Sc3N@C80-Ih cocrystals with cubane (C8H8) and mesitylene (C9H12) and compare the new materials with related C60 and C70 based structures. In this family of materials, most atom-to-atom interactions are averaged out by the symmetry and the crystal structures can be described in terms of classical molecule-to-molecule interactions. Size-dependent homo- and heteromolecular contacts control the stability of the ball-cube and ball-octahedron systems creating several host-guest and recognition-controlled regions. The analysis of the global phase diagrams explains not only the stability of the observed materials, but also the instability of a missing derivative.

Sign in / Sign up

Export Citation Format

Share Document