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First principles molecular simulations of soda-lime-silica glass Jan Machacek1,a, Sona Charvatova1,b, Ondrej Gedeon 1,c and Marek Liska2,d 1 Department of Glass and Ceramics, Institute of Chemical Technology, Technicka 5, CZ-166 28 Prague, Czech Republic 2 Vitrum Laugaricio - Joint Glass Center of Institute of Inorganic Chemistry SAS, Alexander Dubcek University of Trencin and RONA Lednicke Rovne, Studentska 2, 911 50 Trencin, Slovak Republic a Jan.Machacek@vscht.cz, bSona.Charvatova@vscht.cz, cOndrej.Gedeon@vscht.cz, d liska@tnuni.sk Keywords: Ab-initio molecular dynamics, soda-lime-silica glass, silicate melt, structure.
The structure analysis of the NCS glass is presented in the form of total and partial radial distribution functions (RDF), coordination numbers, and fractions of Q n units.
In this paper, preparation of the basic NCS glass by the ab initio MD is described and the elementary structure analysis of the glass is provided.

The efficient synthesis of 1,3-diallyloxy-2-propanol without solvent Liu Ximei1,a, Hu Yu2,b*, Feng Lihua3,c* 1,2Experimental Chemistry Center, Nanchang University, Nanchang 330031, Jiangxi Province, China 1,3Pharmacy Department, Nanchang University, Nanchang 330031, Jiangxi Province, China bhuyu@ncu.edu.cn Keywords: 1,3-diallyloxy-2-propanols; epichlorohydrin; allyl alcohol; without solvent; one-pot synthesis, Abstract.
Introduction 1,3-diallyloxy-2-propanol as the material for synthesis of the aliphatic polyether with their distinct functionalities at their focal point and chain ends have been widely used in the preparation of a broad array of functional structures including linear[1], dendritic[2] and cylic oligomers, with well-defined structures and degrees of polymerization.
The aminolysis product of 1,3-diallyloxy-2-propanol, as the general structures of linear and dendritic polyglycerol derivatives for protein resistant, which could prevent the initial protein adsorption by surface modification.
Results and Discussion As a good fragment of the polyglycerol structures, the synthesis of 1,3-diallyloxy-2-propanol was been researched and optimized (Scheme 1).
Further studies on the applications of the present methodology for the polyglycerol structures are ongoing in our group, which will be reported in due course.

The support material was separately removed from the mould, leaving a structure of building material corresponding to the macroporosity of the scaffold designed with the CAD tool.
The density of the sintered materials was measured by Archimedes' principle and the macroporosity of the scaffold was calculated from the geometrical dimensions of the macroporous structures.
An influence from these parameters could thus be excluded and improve the interpretation of the results where a difference in bone ingrowth would be related to the chemistry of the scaffold materials.
This might be explained by the enlarged surface area as well as the change in surface structure in the microporous material [4].
The change in surface structure by the introduction of an interconnected microporous network, which also forms a structure beyond the surface of the macropore (Fig. 5), enhances the cells ability to attach.

Micrograph of the alloy structure with marked areas of chemical composition microanalysis Table 1.
Additionally in other places of ingots oval crystal structures of β-phase were observed.
These structures were built on “clumps” of tungsten whiskers (Fig. 6) and oval structures were built on tungsten frame.
Oval, non-planar crystal structures with the frame of “clumps” of tungsten whiskers.
Part 1 Elements and binary systems from Ag-Al to Au-Tl, Landolt-Bornstein – Group IV Physical Chemistry Volume 19B1, (2002), 214.

Large ion Y3+ softened hydrotalcite porous structure, but did not change its layered crystal structure.
Moreover, its performance could be controlled by modifying the precursor particles structure, which makes it as a new alkaline catalytic material with good application prospect[7-8].
Its strength size reflects the integrity of the crystal structure [10].
With the increase of Y3+, the diffraction peak intensity of MgO declines, which indicates that crystal structure of MgO would be effected when Y3+ doping amount increased to a certain degree.
According to the classification of adsorption isotherm curve proposed by International Union of Pure and Applied Chemistry(IUPAC), all curves belongs to the Ⅳcategory.

The results show that large changes are found in pore structure, volume shrinkage ratio and modulus.
To keep the structure of wet gel, supercritical drying method is always used, which has huge danger and high cost.
It is due to the brittleness of the aerogels' network structure and capillary pressure brought by evaporation of solvent[2].
The structure model was showed in Pic.2.
Wagh: Materials Chemistry and Physics 60 (1999), p. 268-273

The alloy was melted through vacuum induction melting process to obtain uniform and homogeneous chemistry and properties.
Cobalt addition increases the susceptibility of the alloy to transform fcc to bcc crystal structures.

Therefore, the different crystalline phases of Nb2O5 are formed as 3D structures of distorted [NbO6] units, with some [NbO7] and [NbO8] sites in the TT and T phases [40-43].
An improvement in the structure of Nb2O5 thin film was observed with the substrate temperature throughout the deposition process.
Lim, Nb2O5 nanowires as efficient electron field emitters, Journal of Physical Chemistry C, 112(27) (2008) 10008–10012
Wells, Structural Inorganic Chemistry, Oxford Science, Oxford, UK, 5th edition, 1984
B 75 (2007) 104207 [33] Mariam M Hassan, Makram A Fakhri, Salah Aldeen Adnan, Structural and Morphological Properties of Nano Photonic Silicon Structure for Photonics Applications, Defect and Diffusion Forum 398 (2020) 29-33 [34] J.

Molecular structure of SCC.
As shown in Fig. 3, at 14o, 21.5o and 23.8o angles, the peaks signify the crystalline structure of the stearate group [18] in the polymerized solid SCC.
Hauserman, Chromium Complexes, in: Metal-Organic Compounds, Advances in Chemistry Vol. 23, American Chemical Society, 1959, pp. 338–356
Andrade-Garda, Problems of instrumental analytical chemistry : a hands-on guide, World Scientific, 2017
Simple and Green Fabrication of Super-Hydrophobic Surface by One-Step Immersion for Continuous Oil/Water Separation, The journal of physical chemistry A, 120 (2016) 5617–5623

Maxillofacial prosthesis is a non-invasive procedure to replace damaged or lost facial tissue structures.
The use of maxillofacial prosthesis aims to replace the lost tissue structure to rehabilitate aesthetic function and help reduce the negative impact of facial defects.
[10] Cruz RLJ, Ross MT, Powell SK, Woodruff MA, Advancements in Soft-Tissue Prosthetics Part B: The Chemistry of Imitating Life, Front Bioeng Biotechnol. 8 (2020) 1–23
Toxicological & environmental chemistry. (2018) [19] Kopylov VM, Kostyleva EI, Kostylev IM, Koviazin A V, Silica fillers for silicone rubber, Int Polym Sci Technol. 38 (2011) 35–47