Metal–organic network-forming glasses

N Ma, S Horike - Chemical Reviews, 2022 - ACS Publications
The crystal–liquid–glass phase transition of coordination polymers (CPs) and metal–organic
frameworks (MOFs) offers attractive opportunities as a new class of amorphous materials …

A new transferable interatomic potential for molecular dynamics simulations of borosilicate glasses

M Wang, NMA Krishnan, B Wang… - Journal of Non …, 2018 - Elsevier
Borosilicate glasses are traditionally challenging to model using atomic scale simulations
due to the composition and thermal history dependence of the coordination state of B atoms …

[HTML][HTML] Challenges and opportunities in atomistic simulations of glasses: a review

H Liu, Z Zhao, Q Zhou, R Chen… - Comptes …, 2022 - comptes-rendus.academie-sciences …
Atomistic modeling and simulations have been pivotal in our understanding of the glassy
state. Indeed, atomistic modeling offers direct access to the structure and dynamics of atoms …

Rock-forming minerals radiation-induced volumetric expansion–revisiting literature data

Y Le Pape, MHF Alsaid, AB Giorla - Journal of Advanced Concrete …, 2018 - jstage.jst.go.jp
Neutron radiation-induced volumetric expansion (RIVE) of concrete aggregate is recognized
as a major degradation mechanism causing extensive damage to concrete constituents …

Enthalpy landscape dictates the irradiation-induced disordering of quartz

NMA Krishnan, B Wang, Y Yu, Y Le Pape, G Sant… - Physical Review X, 2017 - APS
Under irradiation, minerals tend to experience an accumulation of structural defects,
ultimately leading to a disordered atomic network. Despite the critical importance of …

Uncovering the contributions of charge regulation to the stability of single alpha helices

MJ Fossat, AE Posey, RV Pappu - Chemphyschem, 2023 - Wiley Online Library
The single alpha helix (SAH) is a recurring motif in biology. The consensus sequence has a
di‐block architecture that includes repeats of four consecutive glutamate residues followed …

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

Y Yu, NM Krishnan, MM Smedskjaer, G Sant… - The Journal of …, 2018 - pubs.aip.org
The surface reactivity and hydrophilicity of silicate materials are key properties for various
industrial applications. However, the structural origin of their affinity for water remains …

Stress-driven nonlinear dynamics of ion-induced surface nanopatterns

J Muñoz-García, R Cuerno, M Castro - Physical Review B, 2019 - APS
For many solid targets, like semiconductors, that become amorphous under irradiation by
energetic ions, the outermost surface layer displays formation of asymmetric nanoscale …

Density–stiffness scaling in minerals upon disordering: Irradiation vs. vitrification

NMA Krishnan, R Ravinder, R Kumar, Y Le Pape… - Acta Materialia, 2019 - Elsevier
When subjected to irradiation or vitrification, minerals become disordered at the atomic
scale, which, in turn, affect their density and stiffness. However, the nature of the relationship …

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

NMA Krishnan, B Wang, Y Le Pape, G Sant… - Physical Review …, 2017 - APS
Noncrystalline solids can be classified into glassy and amorphous, wherein glasses and
amorphous solids relax toward the supercooled liquid and crystalline states upon heating …