New insights into the sol–gel condensation of silica by reactive molecular dynamics simulations

The hydrophilic-to-hydrophobic transition in glassy silica is driven by the atomic topology of its surface

(2018) Yingtian Yu et al.   JOURNAL OF CHEMICAL PHYSICS

Hardness of silicate glasses: Atomic-scale origin of the mixed modifier effect

(2018) Yingtian Yu et al.   JOURNAL OF NON-CRYSTALLINE SOLIDS

Reactive molecular dynamics: an effective tool for modelling the sol–gel synthesis of bioglasses

(2017) Alexander S. Côté et al.   JOURNAL OF MATERIALS SCIENCE

Irradiation-induced topological transition in SiO 2 : Structural signature of networks' rigidity

(2017) Bu Wang et al.   JOURNAL OF NON-CRYSTALLINE SOLIDS

Interfacial Structure and Evolution of the Water–Silica Gel System by Reactive Force-Field-Based Molecular Dynamics Simulations

(2017) J. M. Rimsza et al.   Journal of Physical Chemistry C

Thermometer Effect: Origin of the Mixed Alkali Effect in Glass Relaxation

(2017) Yingtian Yu et al.   PHYSICAL REVIEW LETTERS

Enthalpy Landscape Dictates the Irradiation-Induced Disordering of Quartz

(2017) N. M. Anoop Krishnan et al.   Physical Review X

Irradiation-driven amorphous-to-glassy transition in quartz: The crucial role of the medium-range order in crystallization

(2017) N. M. Anoop Krishnan et al.   PHYSICAL REVIEW MATERIALS

Revisiting silica with ReaxFF: Towards improved predictions of glass structure and properties via reactive molecular dynamics

(2016) Yingtian Yu et al.   JOURNAL OF NON-CRYSTALLINE SOLIDS

Influence of Calcium on the Initial Stages of the Sol–Gel Synthesis of Bioactive Glasses

(2016) Alexander S. Côté et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Water Interactions with Nanoporous Silica: Comparison of ReaxFF and ab Initio based Molecular Dynamics Simulations

(2016) J. M. Rimsza et al.   Journal of Physical Chemistry C

Reactive Molecular Dynamics Simulations of Sodium Silicate Glasses - Toward an Improved Understanding of the Structure

(2016) Yingtian Yu et al.   International Journal of Applied Glass Science

Size effects on the fracture behavior of amorphous silica nanowires

(2015) Cheng Zhang et al.   COMPUTATIONAL MATERIALS SCIENCE

Review and the state of the art: Sol-gel and melt quenched bioactive glasses for tissue engineering

(2015) Gurbinder Kaur et al.   JOURNAL OF BIOMEDICAL MATERIALS RESEARCH PART B-APPLIED BIOMATERIALS

Fracture toughness of calcium–silicate–hydrate from molecular dynamics simulations

(2015) M. Bauchy et al.   JOURNAL OF NON-CRYSTALLINE SOLIDS

ReaxFF Molecular Dynamics Simulations of Hydroxylation Kinetics for Amorphous and Nano-Silica Structure, and Its Relations with Atomic Strain Energy

(2015) Jejoon Yeon et al.   Journal of Physical Chemistry C

Rigidity Transition in Materials: Hardness is Driven by Weak Atomic Constraints

(2015) Mathieu Bauchy et al.   PHYSICAL REVIEW LETTERS

Reactive modeling of the initial stages of alkoxysilane polycondensation: effects of precursor molecule structure and solution composition

(2015) Joshua D. Deetz et al.   Soft Matter

Order and disorder in calcium–silicate–hydrate

(2014) M. Bauchy et al.   JOURNAL OF CHEMICAL PHYSICS

Nanoscale Structure of Cement: Viewpoint of Rigidity Theory

(2014) Mathieu Bauchy et al.   Journal of Physical Chemistry C

Combinatorial molecular optimization of cement hydrates

(2014) M.J. Abdolhosseini Qomi et al.   Nature Communications

Global optimization of parameters in the reactive force field ReaxFF for SiOH

(2013) Henrik R. Larsson et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Review of bioactive glass: From Hench to hybrids

(2012) Julian R. Jones   Acta Biomaterialia

Finite-size effects in the dynamics of glass-forming liquids

(2012) Ludovic Berthier et al.   PHYSICAL REVIEW E

Nonadiabatic Study of Dynamic Electronic Effects during Brittle Fracture of Silicon

(2012) Patrick L. Theofanis et al.   PHYSICAL REVIEW LETTERS

Monte Carlo Simulations of Silica Polymerization and Network Formation

(2011) Ateeque Malani et al.   Journal of Physical Chemistry C

A reactive molecular dynamics simulation of the silica-water interface

(2010) Joseph C. Fogarty et al.   JOURNAL OF CHEMICAL PHYSICS

General formulation of pressure and stress tensor for arbitrary many-body interaction potentials under periodic boundary conditions

(2009) Aidan P. Thompson et al.   JOURNAL OF CHEMICAL PHYSICS

Structural models of bioactive glasses from molecular dynamics simulations

(2009) A. Tilocca   PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES

Molecular Dynamics Simulation Study of Growth Regimes during Polycondensation of Silicic Acid:  from Silica Nanoparticles to Porous Gels

(2008) Sudin Bhattacharya et al.   Journal of Physical Chemistry C

In situ SAXRD study of sol–gel induced well-ordered mesoporous bioglasses for drug delivery

(2007) Y. F. Zhao et al.   JOURNAL OF BIOMEDICAL MATERIALS RESEARCH PART A