Atomistic Molecular Dynamics Simulations of the Initial Crystallization Stage in an SWCNT-Polyetherimide Nanocomposite
نویسندگان
چکیده
منابع مشابه
Atomistic Molecular Dynamics Simulations of the Initial Crystallization Stage in an SWCNT-Polyetherimide Nanocomposite
Crystallization of all-aromatic heterocyclic polymers typically results in an improvement of their thermo-mechanical properties. Nucleation agents may be used to promote crystallization, and it is well known that the incorporation of nanoparticles, and in particular carbon-based nanofillers, may induce or accelerate crystallization through nucleation. The present study addresses the structural ...
متن کاملAggregation behaviour of amphiphilic cyclodextrins: the nucleation stage by atomistic molecular dynamics simulations
Amphiphilically modified cyclodextrins may form various supramolecular aggregates. Here we report a theoretical study of the aggregation of a few amphiphilic cyclodextrins carrying hydrophobic thioalkyl groups and hydrophilic ethylene glycol moieties at opposite rims, focusing on the initial nucleation stage in an apolar solvent and in water. The study is based on atomistic molecular dynamics m...
متن کاملMolecular Dynamics Simulations on Polymeric Nanocomposite Membranes Designed to Deliver Pipobromane Anticancer Drug
Three chitosan (CS), polyethylene glycol (PEG) and polylactic acid (PLA) nanocomposite systems containing SiO2 nanoparticles and water molecules were designed by molecular dynamics (MD) simulations to deliver pipobromane (PIP) anticancer drug in order to discover the most appropriate drug delivery system (DDS) in aqueous medium which was analogous to the human body. The density for the CS matri...
متن کاملCoding Considerations for Standalone Molecular Dynamics Simulations of Atomistic Structures
The laws of Newtonian mechanics allow ab-initio molecular dynamics to model and simulate particle trajectories in material science by defining a differentiable potential function. This paper discusses some considerations for the coding of ab-initio programs for simulation on a standalone computer and illustrates the approach by C language codes in the context of embedded metallic atoms in the f...
متن کاملAtomistic Mechanism of MicroRNA Translation Upregulation via Molecular Dynamics Simulations
MicroRNAs are endogenous 23-25 nt RNAs that play important gene-regulatory roles in animals and plants. Recently, miR369-3 was found to upregulate translation of TNFα mRNA in quiescent (G0) mammalian cell lines. Knock down and immunofluorescence experiments suggest that microRNA-protein complexes (with FXR1 and AGO2) are necessary for the translation upregulation. However the molecular mechanis...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Polymers
سال: 2017
ISSN: 2073-4360
DOI: 10.3390/polym9100548