B2 O3 /SiO2 substitution effect on structure and properties of Na2 O-CaO-SrO-P2 O5 -SiO2 bioactive glasses from molecular dynamics simulations

Physical Chemistry Chemical Physics : PCCP
Mengguo RenJincheng Du

Abstract

The effect of B2O3/SiO2 substitution in SrO-containing 55S4.3 bioactive glasses on glass structure and properties, such as ionic diffusion and glass transition temperature, was investigated by combining experiments and molecular dynamics simulations with newly developed potentials. Both short-range (such as bond length and bond angle) and medium-range (such as polyhedral connection and ring size distribution) structures were determined as a function of glass composition. The simulation results were used to explain the experimental results for glass properties such as glass transition temperature and bioactivity. The fraction of bridging oxygen increased linearly with increasing B2O3 content, resulting in an increase in overall glass network connectivity. Ion diffusion behavior was found to be sensitive to changes in glass composition and the trend of the change with the level of substitution is also temperature dependent. The differential scanning calorimetry (DSC) results show a decrease in glass transition temperature (Tg) with increasing B2O3 content. This is explained by the increase in ion diffusion coefficient and decrease in ion diffusion energy barrier in glass melts, as suggested by high-temperature range (above Tg) io...Continue Reading

References

Jun 1, 1996·Journal of Molecular Graphics·W Smith, T R Forester
Mar 15, 2001·Biomaterials·D ArcosM Vallet-Regí
Mar 22, 2001·Nature·P G Debenedetti, F H Stillinger
Aug 17, 2005·Biomaterials·Julian R JonesLarry L Hench
Sep 15, 2007·Angewandte Chemie·María Vallet-RegíDaniel Arcos
Feb 29, 2008·Journal of Biomedical Materials Research. Part a·Roger F BrownB Sonny Bal
May 7, 2008·Biomedical Materials·Alejandro A GorustovichRómulo L Cabrini
Oct 12, 2010·The Journal of Physical Chemistry. B·S MurugavelC Narayana
Aug 2, 2013·The Journal of Chemical Physics·Ye XiangJohn C Mauro
Jan 21, 2014·Scientific Reports·Morten M SmedskjaerYuanzheng Yue
Mar 15, 2015·Angewandte Chemie·Delia S Brauer
Aug 15, 2015·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·J Matthew D Lane
Nov 5, 2016·The Journal of Physical Chemistry. B·Alexander S CôtéAntonio Tilocca

❮ Previous
Next ❯

Methods Mentioned

BETA
X-ray
differential scanning calorimetry

Software Mentioned

NVE
ReaxFF
POLY
NVT
DL

Related Concepts

Trending Feeds

COVID-19

Coronaviruses encompass a large family of viruses that cause the common cold as well as more serious diseases, such as the ongoing outbreak of coronavirus disease 2019 (COVID-19; formally known as 2019-nCoV). Coronaviruses can spread from animals to humans; symptoms include fever, cough, shortness of breath, and breathing difficulties; in more severe cases, infection can lead to death. This feed covers recent research on COVID-19.

Blastomycosis

Blastomycosis fungal infections spread through inhaling Blastomyces dermatitidis spores. Discover the latest research on blastomycosis fungal infections here.

Nuclear Pore Complex in ALS/FTD

Alterations in nucleocytoplasmic transport, controlled by the nuclear pore complex, may be involved in the pathomechanism underlying multiple neurodegenerative diseases including Amyotrophic Lateral Sclerosis and Frontotemporal Dementia. Here is the latest research on the nuclear pore complex in ALS and FTD.

Applications of Molecular Barcoding

The concept of molecular barcoding is that each original DNA or RNA molecule is attached to a unique sequence barcode. Sequence reads having different barcodes represent different original molecules, while sequence reads having the same barcode are results of PCR duplication from one original molecule. Discover the latest research on molecular barcoding here.

Chronic Fatigue Syndrome

Chronic fatigue syndrome is a disease characterized by unexplained disabling fatigue; the pathology of which is incompletely understood. Discover the latest research on chronic fatigue syndrome here.

Evolution of Pluripotency

Pluripotency refers to the ability of a cell to develop into three primary germ cell layers of the embryo. This feed focuses on the mechanisms that underlie the evolution of pluripotency. Here is the latest research.

Position Effect Variegation

Position Effect Variagation occurs when a gene is inactivated due to its positioning near heterochromatic regions within a chromosome. Discover the latest research on Position Effect Variagation here.

STING Receptor Agonists

Stimulator of IFN genes (STING) are a group of transmembrane proteins that are involved in the induction of type I interferon that is important in the innate immune response. The stimulation of STING has been an active area of research in the treatment of cancer and infectious diseases. Here is the latest research on STING receptor agonists.

Microbicide

Microbicides are products that can be applied to vaginal or rectal mucosal surfaces with the goal of preventing, or at least significantly reducing, the transmission of sexually transmitted infections. Here is the latest research on microbicides.