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A concise methodology for the estimation of elemental concentration effects on mesoscale cohesion of non-ferrous covalent glasses: The case of Se(80-x)Ge(20-x)In x=0,5,10,15.

ABSTRACT: The link between the electronic state and the mesoscale of covalent glasses is not settled. A functional means of addressing the mesoscale is via generalizing glass properties (e.g. such as cohesion) on the basis of atomic clusters. Derivation of the most representative such cluster formations is not streamlined, however. Here, numerical pair correlation and ab initio energetic datasets are presented for the case of amorphous Selenium-rich covalent glasses, which were obtained via a new, concise methodology, relating mesoscopic cohesion to local atomic order and to the system?s electronic structure. The methodology consisted of selecting clusters on the basis of the variation of atomic environment statistics of total coordination, partial coordination by the matrix element and cluster number density along the radial direction of a Reverse Monte Carlo supercell, the latter attained by fitting total scattering data.

SUBMITTER: Antipas GS

PROVIDER: S-EPMC4510547 | biostudies-literature | 2015 Sep

REPOSITORIES: biostudies-literature

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A concise methodology for the estimation of elemental concentration effects on mesoscale cohesion of non-ferrous covalent glasses: The case of Se(80-x)Ge(20-x)In x=0,5,10,15.

Antipas Georgios S E GS

Data in brief 20150616

The link between the electronic state and the mesoscale of covalent glasses is not settled. A functional means of addressing the mesoscale is via generalizing glass properties (e.g. such as cohesion) on the basis of atomic clusters. Derivation of the most representative such cluster formations is not streamlined, however. Here, numerical pair correlation and ab initio energetic datasets are presented for the case of amorphous Selenium-rich covalent glasses, which were obtained via a new, concise ...[more]

PMID: 26217799

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Project description:In vivo cancer detection based on the mid-infrared molecular fingerprint of tissue is promising for the fast diagnosis and treatment of suspected cancer patients. Few materials are mid-infrared transmissive, even fewer, which can be converted into functional, low-loss optical fibres for in vivo non-invasive testing. Chalcogenide-based glass optical fibres are, however, one of the few. These glasses are transmissive in the mid-infrared and are currently under development for use in molecular sensing devices. The cytotoxicity of these materials is however unknown. The cytotoxicity of Ge-Sb-Se chalcogenide optical glass fibres on 3T3 mouse fibroblast cells is here investigated. Fibres exposed to four different pre-treatment conditions are used: as-drawn (AD), propylamine-etched (PE), oxidised-and-washed (OW) and oxidised (Ox). To achieve the latter two conditions, fibres are treated with H2O2(aqueous (aq.)) and dried to produce a surface oxide layer; this is either washed off (OW) or left on the glass surface (Ox). Cellular response is investigated via 3 day elution and 14 day direct contact trials. The concentration of the metalloids (Ge, Sb and Se) in each leachate was measured via inductively coupled plasma mass spectrometry. Cell viability is assessed using the neutral red assay and scanning electron microscopy. The concentration of Ge, Sb and Se ions after a 3 day dissolution was as follows. In AD leachates, Ge: 0.40 mg L-1, Sb: 0.17 mg L-1, and Se: 0.06 mg L-1. In PE leachates, Ge: 0.22 mg L-1, Sb: 0.15 mg L-1, and Se: 0.02 mg L-1. In Ox leachates, Ge: 823.8 mg L-1, Sb: 2586.6 mg L-1, and Se: 3750 mg L-1. Direct contact trials show confluent cell layers on AD, PE and OW fibres after 14 days, while no cells are observed on the Ox surfaces. A >50% cell viability is observed in AD, PE and OW eluates after 3 days, when compared with Ox eluates (<10% cell viability). Toxicity in Ox is attributed to the notable pH change, from neutral pH 7.49 to acidic pH 2.44, that takes place on dissolution of the surface oxide layer in the growth media. We conclude, as-prepared Ge-Sb-Se glasses are cytocompatible and toxicity arises when an oxide layer is forced to develop on the glass surface.

Dataset Information

A concise methodology for the estimation of elemental concentration effects on mesoscale cohesion of non-ferrous covalent glasses: The case of Se(80-x)Ge(20-x)In x=0,5,10,15.

Publications

A concise methodology for the estimation of elemental concentration effects on mesoscale cohesion of non-ferrous covalent glasses: The case of Se(80-x)Ge(20-x)In x=0,5,10,15.

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