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FoamExplorer: Automated measurement of ligaments and voids for atomistic systems
(Elsevier, 2020-12)
Atomistic simulations are often used to explore the mechanical and chemical properties of a variety of materials and structures, such as nanowires, whiskers, nanospheres, nanotrusses, and nanoscale foams, among others. ...
Physicochemical properties of L-alpha dipalmitoyl phosphatidylcholine large unilamellar vesicles: Effect of hydrophobic block (PLA/PCL) of amphipathic diblock copolymers
(Elsevier Ireland Ltd, 2020-08)
In the present work, we show how amphipathic diblock copolymers affect the physicochemical properties of the lipid bilayer of DPPC liposome. Diblock copolymers proposed for this study are focused in the difference between ...
Erythroid Differentiation and Heme Biosynthesis Are Dependent on a Shift in the Balance of Mitochondrial Fusion and Fission Dynamics
(Frontiers Media S.A., 2020-11)
Erythropoiesis is the most robust cellular differentiation and proliferation system, with a production of similar to 2 x 10(11) cells per day. In this fine-tuned process, the hematopoietic stem cells (HSCs) generate erythroid ...
Imogolite in water: Simulating the effects of nanotube curvature on structure and dynamics
(Elsevier BV, 2019-07)
Imogolite is a fascinating inorganic nanotube that is found in nature or synthesized in a laboratory. The synthesis process is carried out in liquid media, and leads to the formation of almost monodisperse diameter nanotubes. ...
Impulsive generation of < 100 & rang; dislocation loops in BCC iron
(IOP Publishing Ltd., 2020-07)
The conditions for the formation of < 100 & rang; dislocation loops in body-centered cubic (BCC) iron were investigated via molecular dynamics simulations using a simplified model intended to mimic conditions in high energy ...
Hydrogen effects on the mechanical properties of nanocrystalline free-standing Palladium thin films
(Elsevier Ltd., 2020-05)
Pd membranes are used both in hydrogen detection and hydrogen separation devices. Their properties can be improved at the nanometer scale. We simulate atomistically the tensile properties of Pd mono and polycrystalline ...
New Poly(imide)s Bearing Alkyl Side-Chains: A Study on the Impact of Size and Shape of Lateral Groups on Thermal, Mechanical, and Gas Transport Properties
(MDPI AG, 2020-07)
A set of five new aromatic poly(imide)s (PIs) incorporating pendant acyclic alkyl moieties were synthesized. The difference among them was the length and bulkiness of the pendant group, which comprises of linear alkyl ...
Structural Relaxation and Crystalline Phase Effects on the Exchange Bias Phenomenon in FeF2/Fe Core/Shell Nanoparticles
(John Wiley and Sons Ltd, 2020-09)
In this study, the power of first-principles methods along with molecular dynamics and atomistic Monte Carlo simulations is employed to elucidate the effects of the structural relaxation on the exchange bias (EB) behavior ...
Magnon valley Hall effect in CrI3-based van der Waals heterostructures
(American Physical Society, 2020-05)
Magnonic excitations in the two-dimensional (2D) van der Waals (vdW) ferromagnet chromium triiodide (CrI3) are studied. We find that bulk magnons exhibit a nontrivial topological band structure without the need for ...
MeV irradiation of tungsten nanowires: structural modifications
(IOP Publishing Ltd., 2020-05)
In this work we use the Two Temperature Model coupled to Molecular Dynamics (TTM-MD) to study swift heavy ion irradiation of W finite nanowires. Au projectiles are considered with energies ranging from 20 to 50 MeV, which ...