A new approach to propellant formulation: minimizing life-cycle costs through science-based design

Abstract

The traditional approach to developing propellants for specific gun applications relies heavily on trial and error. Candidate formulations must be made in small quantities and subjected to burning-rate measurements and small-scale vulnerability assessments. If the properties of these candidates fail to meet expectations, the process must be repeated. This approach, while historically unavoidable, is obviously inefficient in time and expense and can generate considerable waste streams associated with unsuccessful formulations. With added considerations of life-cycle costs, including environmental impact at all stages of development, use, and disposal, this traditional approach becomes increasingly unworkable. This report proposes a new approach that makes maximal use of scientific understanding embodied in models during the early phases of the propellant-development cycle. Simple simulations show that this strategy can have a significant impact on the overall costs of the development process. In analogy to the Department of Energy (DOE) program to convert the nuclear-weapon stewardship from testing-based to science-based, we term the new approach science-based design. This new approach will require concentration and leveraging of resources toward the most critical early-phase development steps; with the reality of declining resources, it may be the only credible strategy to reconcile the need for higher-performance weapons.n

Ab Initio Study of Compressed 1,3,5,7-Tetranitro-1,3,5,7-tetraazacyclooctane (HMX), Cyclotrimethylenetrinitramine (RDX), 2,4,6,8,10,12-Hexanitrohexaazaisowurzitane (CL-20), 2,4,6-Trinitro-1,3,5-benzenetriamine (TATB), and Pentaerythritol Tetranitrate (PETN)

“…The often prohibitive time and cost associated with the synthesis, testing, and fielding of a new energetic material 1 have driven the advancement of computationally assisted design of new materials. Significant efforts have been directed toward the development of theoretical models that will predict properties of an energetic material that will allow an estimate of its potential performance or possible hazard.…”

Prediction of heat of formation and related parameters of high energy materials

“…In the recent past, theoretical calculations to predict detonation behaviour of explosives have evinced great interest [3][4][5]. Theoretical screening of notional materials allows for identification of promising candidates for additional study and elimination of poor candidates from further consideration, and thus reducing costs associated with synthesis and evaluation of the materials [6][7][8].…”

Minimizing Life-Cycle Costs of Gun Propellant Selection Through Model-Based Decision Making: A Case Study in Environmental Screening and Performance Testing

“…A generalized flow chart of the necessary steps in testing the performance of a new gun propellant is shown in Figure 1, representing the early screening steps of the science-based design process outlined in the study of Miller, Rice, and Cramer [2]. The…”

“…In other 1 words, the goals of the project can ideally be achieved through replacement (where possible) of measurement and testing with computer modeling or through optimal reduction of experimentation by the exercise of predictive methodologies. This new approach to gun propellant formulation is outlined in a parallel report [2] that describes a science-based activity where the earliest possible steps utilize modeling and simulation of all stages that might occur during development of a gun propellant. Although modeling of the complete process cannot be implemented at this time since there are several areas in which models do not currently exist, the work described here is an attempt to exercise the developmental procedure using available models.…”