"Materials Studio" Simulation Study of the Adsorption and Polymerization Mechanism of Sodium Silicate on Active Silica Surface at Different Temperatures

Song, Lai; Liu, Weihua; Xin, Fanghai; Li, Yingmin

doi:10.1007/s40962-020-00548-6

Cited by 28 publications

(7 citation statements)

References 25 publications

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“…The presence of the water-glass layer increases the retention rate of flame retardants in the fibers, and the thermal stability as well as their flame retardancy are also improved. The sodium silicate inorganic has good high-temperature stability before 1200 °C [ 42 ].…”

Section: Resultsmentioning

confidence: 99%

Properties of flame-retardant leaf fiber cement-based composites at high temperatures

Jiang

et al. 2022

Heliyon

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Section: Resultsmentioning

confidence: 99%

Properties of flame-retardant leaf fiber cement-based composites at high temperatures

Jiang

et al. 2022

Heliyon

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“…Preparation method of the PAAF: Dissolve a certain mass of sodium hydroxide and sodium carbonate in deionized water, and then stir while adding a certain mass of FAS fine powder to obtain solution A; solution B was obtained by dissolving a certain mass of AMPS and AM in deionized water. Solution C was obtained by dissolving a certain mass of initiator K 2 S 2 O 8 and cross-linking agent [ 25 , 26 , 27 , 28 , 29 ] Na 2 SiO 3 in deionized water. The detailed composition of the solutions is shown in Table 2 .…”

Section: Methodsmentioning

confidence: 99%

Composition, Properties, and Utilization of Fumaric Acid Sludge By-Produced from Industrial Phthalic Anhydride Wastewater Treatment

et al. 2022

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To understand fumaric acid sludge (FAS) systematically and comprehensively and find out how to utilize it, we conducted a series of characterization analyses on FAS. Fourier transform infrared (FT-IR) Spectra shows that the main component of FAS is fumaric acids and also contains a small amount of silicate. The nuclear magnetic resonance hydrogen (1H-NMR) spectrum also shows that fumaric acid accounted for a large proportion of FAS. The X-ray diffraction (XRD) shows that the main phase in FAS is fumaric acid, and there is also a small amount of Kaliophilite. After gas chromatography and mass spectrometry (GC-MS) and pyrolysis gas chromatography and mass spectrometry (Py-GC-MS) analysis, it indicates that the possible volatiles and pyrolysis products in FAS are fumaric acid, maleic acid, maleic anhydride, phthalic acid, etc. In the test of Liquid chromatography and mass spectrometry (LC-MS), we determined the contents of phthalic acid, fumaric acid, and maleic acid in FAS. The detailed mass content of each component in FAS is as follows: phthalic acid is about 0.10–0.15%; maleic anhydride is about 0.40–0.80%; maleic acid is about 18.40–19.0%; fumaric acid is about 55.00–56.90%; succinic anhydride is about 0.06–0.08%; acrylic acid is about 0.06–0.08%; malic acid is about 0.90–1.00%; acetic acid is about 0.10–0.20%; silicate is about 0.25–0.30%; phthalic anhydride is about 0.20–0.30%; water is about 24.30–24.80%. The filtrate loss reducer (PAAF) used in oilwell drilling fluids synthesized by FAS not only has excellent temperature and complex saline resistance, the API filtration loss (FL) was only 13.2 mL/30 min in the complex saline based mud, but is also cost-effective.

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“…CASTEP is a quantum mechanical program widely used in metals, semiconductors, and ceramics, among others. The properties, energy bands, density of states, extended defects and charge density of crystalline materials can be studied via CASTEP [39]. DPD is an advanced mesoscopic simulation method used to study complex fluid phenomena, including pigments, pharmaceuticals, and cosmetics.…”

Section: General Analysis Of Common Software For Molecular Dynamics S...mentioning

confidence: 99%

Development of Molecular Dynamics and Research Progress in the Study of Slag

Zhou,

Li,

Wang

et al. 2023

Materials

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Molecular dynamics is a method of studying microstructure and properties by calculating and simulating the movement and interaction of molecules. The molecular dynamics simulation method has become an important method for studying the structural and dynamic characteristics of slag systems and can make up for the shortcomings of existing detection methods and experiments. Firstly, this paper analyzes the development process and application fields of molecular dynamics, summarizes the general simulation steps and software algorithms of molecular dynamics simulation methods, and discusses the advantages and disadvantages of the algorithms and the common functions of the software. Secondly, the research status and application progress of molecular dynamics simulation methods in the study of phosphate, silicate, aluminate and aluminosilicate are introduced. On this basis, a method of combining molecular dynamics simulation with laboratory experiments is proposed, which will help obtain more accurate simulation results. This review provides theoretical guidance and a technical framework for the effective analysis of the microstructure of different slag systems via molecular dynamics, so as to finally meet the needs of iron and steel enterprises in producing high-quality steel grades.

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"Materials Studio" Simulation Study of the Adsorption and Polymerization Mechanism of Sodium Silicate on Active Silica Surface at Different Temperatures

Cited by 28 publications

References 25 publications

Properties of flame-retardant leaf fiber cement-based composites at high temperatures

Properties of flame-retardant leaf fiber cement-based composites at high temperatures

Composition, Properties, and Utilization of Fumaric Acid Sludge By-Produced from Industrial Phthalic Anhydride Wastewater Treatment

Development of Molecular Dynamics and Research Progress in the Study of Slag

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