A new transferable interatomic potential for molecular dynamics simulations of borosilicate glasses
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 …
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
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 …
state. Indeed, atomistic modeling offers direct access to the structure and dynamics of atoms …
Rock-forming minerals radiation-induced volumetric expansion–revisiting literature data
Neutron radiation-induced volumetric expansion (RIVE) of concrete aggregate is recognized
as a major degradation mechanism causing extensive damage to concrete constituents …
as a major degradation mechanism causing extensive damage to concrete constituents …
Enthalpy landscape dictates the irradiation-induced disordering of quartz
Under irradiation, minerals tend to experience an accumulation of structural defects,
ultimately leading to a disordered atomic network. Despite the critical importance of …
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
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 …
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
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 …
industrial applications. However, the structural origin of their affinity for water remains …
Stress-driven nonlinear dynamics of ion-induced surface nanopatterns
For many solid targets, like semiconductors, that become amorphous under irradiation by
energetic ions, the outermost surface layer displays formation of asymmetric nanoscale …
energetic ions, the outermost surface layer displays formation of asymmetric nanoscale …
Density–stiffness scaling in minerals upon disordering: Irradiation vs. vitrification
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 …
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
Noncrystalline solids can be classified into glassy and amorphous, wherein glasses and
amorphous solids relax toward the supercooled liquid and crystalline states upon heating …
amorphous solids relax toward the supercooled liquid and crystalline states upon heating …