Blake Armstrong
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View article: Pseudo-grand canonical molecular dynamics via volumetrically controlled osmotic pressure
Pseudo-grand canonical molecular dynamics via volumetrically controlled osmotic pressure Open
Molecular dynamics simulations are typically constrained to have a fixed number of particles, which limits our capability to simulate chemical and physical processes where the composition of the system changes during the simulation time. T…
View article: PLUMED Tutorials: A collaborative, community-driven learning ecosystem
PLUMED Tutorials: A collaborative, community-driven learning ecosystem Open
In computational physics, chemistry, and biology, the implementation of new techniques in shared and open-source software lowers barriers to entry and promotes rapid scientific progress. However, effectively training new software users pre…
View article: PLUMED Tutorials: a collaborative, community-driven learning ecosystem
PLUMED Tutorials: a collaborative, community-driven learning ecosystem Open
In computational physics, chemistry, and biology, the implementation of new techniques in a shared and open source software lowers barriers to entry and promotes rapid scientific progress. However, effectively training new software users p…
View article: Determining the Complete Stability of Calcite Kink Sites: Real vs Ideal
Determining the Complete Stability of Calcite Kink Sites: Real vs Ideal Open
Kink sites play a pivotal role in the growth and dissolution of materials at the solid-liquid interface. Despite this, little is known about the thermodynamic stability of such sites. Calcium carbonate, in the form of calcite, is one of th…
View article: Determining the Complete Stability of Calcite Kink Sites: Real vs Ideal
Determining the Complete Stability of Calcite Kink Sites: Real vs Ideal Open
Kink sites play a pivotal role in the growth and dissolution of materials at the solid-liquid interface. Despite this, little is known about the thermodynamic stability of such sites. Calcium carbonate, in the form of calcite, is one of th…
View article: Solubility-consistent force field simulations for aqueous metal carbonate systems using graphical processing units
Solubility-consistent force field simulations for aqueous metal carbonate systems using graphical processing units Open
Crystallization of alkaline earth metal carbonates from water is important for biomineralization and environmental geochemistry. Here, large-scale computer simulations are a useful approach to complement experimental studies by providing a…
View article: Determining the Complete Stability of Calcite Kink Sites: Real vs Ideal
Determining the Complete Stability of Calcite Kink Sites: Real vs Ideal Open
Kink sites play a pivotal role in the growth and dissolution of materials at the solid-liquid interface. Despite this, little is known about the thermodynamic stability of such sites. Calcium carbonate, in the form of calcite, is one of th…
View article: Solubility-consistent force field simulations for aqueous metal carbonate systems using GPUs
Solubility-consistent force field simulations for aqueous metal carbonate systems using GPUs Open
Crystallisation of alkaline earth metal carbonates from water is important for biomineralisation and environmental geochemistry. Here large-scale computer simulations are a useful approach to complement experimental studies by providing at…
View article: Solubility-consistent force field simulations for aqueous metal carbonate systems using GPUs
Solubility-consistent force field simulations for aqueous metal carbonate systems using GPUs Open
Crystallisation of alkaline earth metal carbonates from water is important for biomineralisation and environmental geochemistry. Here large-scale computer simulations are a useful approach to complement experimental studies by providing at…
View article: Revisiting the Conformational Isomerism of Dihaloethanes: A Hybrid Computational and Experimental Laboratory for the Undergraduate Curriculum
Revisiting the Conformational Isomerism of Dihaloethanes: A Hybrid Computational and Experimental Laboratory for the Undergraduate Curriculum Open
The conformational isomerism of disubstituted ethanes is a well-known concept that is part of every chemistry curriculum. Due to the species' simplicity, studying the (free) energy difference between the gauche and anti isomers has been th…