Na Borosilicate Glass Surface Structures: A Classical Molecular Dynamics Simulations Study

Surface Reactivity Control of a Borosilicate Glass Using Thermal Poling

The ability to control glass surface reactivity at different length enables key properties required for future “smart substrates”. Employing a thermal poling process on a specific borosilicate glass composition can yield a surface with tailored physical and chemical properties. This work shows that during poling, alkali contained in the glass matrix migrates from the anode to the cathode side o...

Molecular dynamics simulations for plasma-surface interactions

Structural properties of a calcium aluminosilicate glass from molecular-dynamics simulations: a finite size effects study.

We study a calcium aluminosilicate glass of composition (SiO(2))(0.67)-(Al(2)O(3))(0.12)-(CaO)(0.21) by means of molecular-dynamics simulations, using a potential made of two-body and three-body interactions. In order to prepare small samples that can subsequently be studied by first principles, the finite size effects on the liquid dynamics and on the glass structural properties are investigat...

Glass transition in DNA from molecular dynamics simulations.

Molecular dynamics simulations of the oligonucleotide duplex d(CGCGCG)2 in aqueous solution are used to investigate the glass transition phenomenon. The simulations were performed at temperatures in the 20 K to 340 K range. The mean square atomic fluctuations showed that the behavior of the oligonucleotide duplex was harmonic at low temperatures. A glass transition temperature at 223 K to 234 K...

Molecular dynamics simulations of bio-active phosphate-based glass surfaces

Article history: Received 2 February 2016 Received in revised form 24 May 2016 Accepted 5 June 2016 Available online 11 June 2016 Classical molecular dynamics (MD) simulations were used to study the structural changes in the surfaces of biocompatible phosphate glasseswith compositions (P2O5)0.45(CaO)x(Na2O)0.55−x (x=30, 35, 40) to evaluate their effect on the solubility of the material. Direct ...