Nitric oxide is a pollutant linked to the production of smog and acid rain in the environment. Due to the increase in production of nitric oxide, scientists have attempted to increase methods to detect the pollutant at low and high concentrations. Scientists have investigated gas sensors because of their low cost, sensitivity to gases at low concentrations, and fast response time. WO3 gas sensi...

This paper introduces mdFoam+, which is an MPI parallelised molecular dynamics (MD) solver implemented entirely within the OpenFOAM software framework. It is open-source and released under the same GNU General Public License (GPL) as OpenFOAM. The source code is released as a publicly open software repository that includes detailed documentation and tutorial cases. Since mdFoam+ is designed ent...

Motivation Glycans play a central role in many essential biological processes. Glycan Reader was originally developed to simplify the reading of Protein Data Bank (PDB) files containing glycans through the automatic detection and annotation of sugars and glycosidic linkages between sugar units and to proteins, all based on atomic coordinates and connectivity information. Carbohydrates can have ...

In numerical simulations where complex fracture behavior plays a prominent role in the material’s mechanical behavior, particle methods are an attractive computational tool since they adequately accommodate arbitrary discontinuities. However, existing either limited their constitutive flexibility, like Discrete Element Method (DEM), or prone to instabilities, Smoothed Particle Hydrodynamics (SP...

Interatomic potentials (IPs) are reduced-order models for calculating the potential energy of a system atoms given their positions in space and species. IPs treat as classical particles without explicitly modeling electrons thus computationally far less expensive than first-principles methods, enabling molecular simulations significantly larger systems over longer times. Developing an IP is com...

The polarizable CL&Pol force field presented in our previous study, Transferable, Polarizable Force Field for Ionic Liquids (J. Chem. Theory Comput.2019,15, 5858, DOI: http://doi.org/10.1021/acs.jctc.9b0068910.1021/acs.jctc.9b00689), is extended to electrolytes, protic ionic liquids (PIL), deep eutectic solvents (DES), and glycols. These systems are problematic simulations because they contain ...

The aim of this work is to carry out molecular dynamics simulation the uniaxial stretching a cooled Al/Cu composition. LAMMPS software package has been used for calculations, which includes classic code with an emphasis on modeling materials. Ovito program visualization, large number functions, so that user can thoroughly investigate results obtained. When describing interatomic interaction in ...

Psoriasis is a chronic inflammatory skin disease characterised by immune cytokine stimulated epidermal hyperproliferation. Previous modelling studies of psoriatic have been limited to 2D models and lacked cell-cell interactions. We developed the first 3D agent-based model cell dynamics gain insights into complex spatio-temporal changes, in particular how stimuli induces hyperproliferation alter...