Designing New Materials

Jerry Boatz
DoD HPCMP
Challenge Project

Advanced Rocket Propellants

The U.S. Air Force has embarked on an ambitious weight-loss program—for space vehicles that is. One of the ways to make space vehicles lighter, safer, more reliable and better performing is to design new chemical propellants for use in rocket fuels that offer more lift with greater density for less cost. Supercomputers at the Arctic Region Supercomputing Center (ARSC) provide scientists with the necessary computational resources needed to identify, design and model these new complex chemical components.

Dr. Jerry Boatz is a computational chemist with the Air Force Research Laboratory (AFRL) at Edwards AFB. Boatz works with other members of AFRL’s Propulsion Directorate’s High Energy Density Matter (HEDM) team on a Grand Challenge Project sponsored by the Department of Defense’s High Performance Computing Modernization Program (DoD HPCMP).

Calculated structure of triphenylmethyldiazonium ion, a potentially useful precursor for the synthesis of new polynitrogen molecules for energetic rocket propellant ingredients.

The purpose of this project is to design new, high-energy fuels, lubricants and laser-hardened materials for the Air Force.

This project focuses on combining experimental, theoretical and computational techniques to identify target compounds for use in advanced rocket propulsion applications. Developing propellants with high-energy densities and a high specific impulse—pounds of thrust gained for a pound of propellant burned per second—is necessary to maximize the amount of payload carried by a particular vehicle and to minimize the amount of weight devoted to dry mass, such as fuel tanks.

Boatz uses ARSC supercomputers to computationally identify new HEDM materials. The more promising HEDM candidates, identified through a combination of computational techniques and experimentation, can be made into larger quantities for transition to the aerospace industry for further evaluation.

Enhancing the Next Generation of Plastics

The Air Force also has great interest in a new class of compounds closely related to silicones called Polyhedral Oligomeric Silsesquioxanes (POSS) molecules, which show great promise as additives that can greatly improve the thermal and physical properties of many plastics.

Since virtually nothing is known about the mechanisms by which they form, Boatz and the AFRL team, in collaboration with Professors Mark Gordon of Iowa State University and Sharon Hammes-Schiffer of Pennsylvania State University, have embarked on a long-term project to develop rational design approaches for the synthesis of new POSS compounds. Their approach uses the power of supercomputers to predict how POSS compounds form and to examine the particular factors that affect the reaction mechanisms and product distributions.
POSS chemical technology has two unique features: the chemical composition is a hybrid between that of silica and silicone, and POSS molecules are physically large with respect to monomer dimensions.

Calculated structure of the (CH3-Si)8O12 POSS cage compound, a component of “next generation” hybrid polymers/plastics.

Compared to common fire retardant plastics, polymers containing POSS show delayed combustion and major reductions in heat evolution. They are lightweight, and the use of POSS additives often eliminates the need to use common fillers such as silica. In fact, POSS molecules can be thought of as the smallest particles of silica possible. Because of its chemical nature, POSS technology is easily incorporated into common plastics via co-polymerization or blending, and hence, requires little or no alteration to existing manufacturing processes.

The primary interest in POSS chemistry is due to the wide range of potential uses that newly developed compounds offer in aerospace applications. POSS compounds are highly resistant to extreme environments and therefore hold great promise as lubricants and protective coatings for space vehicles.

Nonlinear Optical Materials

Nonlinear optical (NLO) devices used in laser systems, or for optical information processing, communications and data storage, are made of materials that allow light waves to be manipulated as light passes through them, much as transistors are the basis for signal processing in electronics.

Dr. Ruth Pachter of the AFRL Materials and Manufacturing Directorate, in collaboration with Boatz and other members of the New Materials Design team, is investigating NLO crystals, which are used to convert light from well-established lasers to light with a longer or shorter wavelength. This program primarily focuses on mid- and far-infrared regions, since a main concern for the Air Force is to enable infrared countermeasures for the protection of aircraft and laser radar systems used for the remote detection of chemical and biological agents.

State and National Resource…

The Arctic Region Supercomputing Center supports high performance computational research in science and engineering with an emphasis on high latitudes and the Arctic.

The center provides high performance computational, visualization, networking and data storage resources for researchers within the University of Alaska, other academic institutions, the Department of Defense and other government agencies. ARSC is located on the UAF main campus in Fairbanks, Alaska.

Arctic Region Supercomputing Center
PO Box 756020, Fairbanks, AK 99775 | voice: 907-450-8600 | email: