Multi-Scale Simulations Study of Green Energetic Materials and their Interaction with Nanoparticles
Abstract
The research proposed here is the development of multi-scale molecular simulations of Green Energetic Materials (GEM) based on Ionics Liquids, also called energetic ionic liquids (EILs). These types of liquids are emerging as excellent green fuel alternatives, because of their interesting properties; non-toxic, non-volatile, non-flammable with exceptional thermal and chemical stability, which translate into an outstanding performance. Ionic liquids have appeared to replace volatile organic solvents, and are excellent candidates for applications such as electrochemistry, host-guest chemistry, catalysis, green organic synthesis, among others. Thus, EILs are today at the center of an emergent ÒGreen ChemistryÓ field, focusing on developing environment-friendly technologies. At the same time, nanotechnology offers a great opportunity to design novel complexes at molecular scale, which displays novel optical, physicochemical and structural properties. In this context, we will concentrate our efforts on understanding the underlying chemistry of these GEM at a atomic level, as a step forward into exploring the integration of this field with nanotechnology. The analysis begins determining the electronic structure and properties of well-known energetic ionic liquids using quantum mechanics, followed by quantum dynamics simulations. Details about electronic structures and their relation to chemical reactivity can be achieved using a combination of these methodologies. Then, large-scale molecular dynamics simulations will be performed to study the structural and dynamics properties of these energetic ionic liquids under bulk conditions. Since the significance of a molecular dynamics simulation critically depends on the quality of the force field, this last step requires the derivation of new force fields suitable to describe the physicochemical behavior of EILs. From the large-scale MD simulations, we will gain insights into the thermodynamics and kinetics properties of these systems. Once the computational methodology has been optimized, we will be able to explore the interaction of these EILs with PAMAM (poly-amidoamide) dendrimers, decorated with optimized terminal groups, in order to modulate the interaction of EIL-dendrimer complexes. Dendrimers are a class of macromolecules with highly branched structure and globular shape, currently used in nanomedicine as carriers of drugs and several therapeutic molecules. The high density of terminal groups of PAMAM provides a large number of binding sites to allow a local concentration of charged molecules. The combination of dendrimers and ionic liquids have shown interesting phenomena, for example, dendrimers have been employed as catalyst scaffolds, increasing the proton transport and thermal stability used in combination with ionic liquids. Ionic liquids, as stable ionic molecules, can be ideal guest molecules for dendrimers. By itself, the use of an ionic liquid is limited due to their poor solubility and immiscibility with water or alcohol. In the search of molecules that increase the aqueous solubility of these ionic liquids, molecules such as cyclodextrins have been employed. In this proposal, the analysis of the interaction of the chosen PAMAM-derivatives and EILs will be performed using MD approaches, following previous protocols well implemented by our research group. At this stage, we expect to obtain a structure-based ability to predict hypergolic power. Our ultimate aim is to generate a computational strategy for the rational design of new energetic materials based on complex EILs-dendrimers, which can be tailored for specific applications. Finally, we propose to evaluate experimentally the chemical reactivity of the most promising PAMAM-EILs mixtures.
Document Details
- Document Type
- DoD Grant Award
- Publication Date
- Jan 12, 2017
- Source ID
- W911NF1510617
Entities
People
- Fernando Gonzalez Nilo
Organizations
- Andrés Bello University
- Army Contracting Command
- United States Army