how to simulate x-ray pattern in materials studio

How to simulate x ray pattern in materials studio software#

13 Fernández-Jiménez A, Puertas F, Sobrados I,et al. Journal of Shenyang Jianzhu University (Natural Science), 2007(1), 73(in Chinese). Journal of Advanced Concrete Technology,2013,11(6),180. MRS Online Proceedings Library Archive,2016, 1813, 1577. 9 Mauricio Garza-Castanon, Carlos Vela, Karla Serrano,et al. 4 Davidovits J.In: Geopolymer 2002 Conference. Journal of Thermal Analysis and Calorimetry,1991,37,1633.

Structural Modeling and Molecular Dynamics Simulation of Geopolymers Gel.

WANG Qing,KANG Shengrong,WU Limei, et al. She is a professor who has long been engaged in research on new types of cementitious materials,cement concrete che-mistry,resource utilization of industrial solid waste,high-performance concrete Zhaoyang Ding,majored in civil engineering material in Shenyang Jianzhu University in 2017,Ph.D degree candidate, focusing on the research of alkali activated binder and recycled concrete. Geopolymer gel molecular structure modeling calcium content molecular dynamics simulationĪbout author:: Qing Wangis the corresponding author. The peaks of the radial distribution function of Si-O, Al-O and O-O bonds were divided in some way, and the chemical type of Si-O, Al-O and O-O bonds became more complicated with the increase of Ca. Through the radial distribution function distribution, the molecular structure of geoplymer gel was typically amorphous, and its average chemical bond length matched well with experiment values. Under the Universal force field, the elastic modulus of geopolymer increased by the content of Ca, and that of pure N-A-S-H gel and C-A-S-H gel were 22.04 GPa and 62.37 GPa, respectively. The CaO of the low calcium system was less than 16.7%, and that in the high calcium system was more than 30%. The main structure of the 4 systems were different: N-A-S-H gel to no calcium system, N-A-S-H and C-A-S-H gel to low calcium and middle calcium system, C-A-S-H gel and Ca(OH) 2 to high calcium system. The results show that geopolymer gel can be divided into 4 systems by the content of calcium, named no calcium system, low calcium system, middle calcium system and high calcium system. The elastic modulus and X-ray diffraction pattern of different type of geopolymer gel were si-mulated. Different structures of N-A-S-H and C-A-S-H geopolymer gel, based on Monte Carlo method, were build and optimized under the Universal force field of Materials Studio (MS), and its radial distribution function and structure parameters were worked out. In this work, the pure geopolymer gel with different Ca content were prepared by sol-gel method, and their structures were characterized by X-ray diffraction.

QSAR /QSAR Plus, to identify compounds with optimal physicochemical properties.Abstract Geopolymer gel is a new type of inorganic cementitious material that mainly composed by three-dimensional aluminosilicate spatial network structure with a variety of amorphous to semi-crystalline phases.

VAMP, high speed calculating many physical and chemical molecular properties, used, e.g., for quick screening in computational drug discovery.

Sorption, for predicting fundamental properties, such as sorption isotherms (or loading curves) and Henry’s constants.

DMol3, quantum mechanical methods to predict materials properties.

CASTEP, to predict electronic, optical, and structural properties.

Adsorption Locator, to find the most stable adsorption sites for various materials, including zeolites, carbon nanotubes, silica gel, and activated carbon.

X-Cell, indexing for medium- to high-quality powder diffraction data from X-ray, neutron, and electron radiation sources.

Reflex, Reflex Plus, Reflex QPA, assist the interpretation of diffraction data for determination of crystalic structure, to validate the results of experiment and computation.

Analytical and Crystallization, to investigate, predict, and modify crystal structure and crystal growth.

How to simulate x ray pattern in materials studio software#

Materials Studio is a client-server software with Microsoft Windows-based PC clients and Windows and Linux-based servers running on PCs, LINUX IA64 Workstations (including SGI Altix) and HP XC clusters. This software is used in advansed research of various materials: polymers, nanotubes, catalysts, etc., by universities ), research centers and hi-tech companies (e.g., in nanotechnology research by ST Microelectronics ) Recognize and detect the effects of electrostatic charges on your balance

How to simulate x-ray pattern in materials studio