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Simulation and experimental study on the incompatibility issue between ADN and isocyanate

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Abstract

Context

Since solid composite propellants are composed of a high percentage of oxidizers, the search for green oxidizers such as ammonium dinitramide (ADN) as a substitute for non-eco-friendly ammonium perchlorate (AP) is an important issue. ADN/GAP propellants are good green candidates to replace conventional AP/HTPB propellants. The incompatibility issue of ADN with isocyanate curing agents of polyurethane binders is a well-known problem.

Methods

In this research, from the perspective of molecular dynamics and solubility parameter concept, an attempt was made to study molecular factors determining the preferable curing system for ADN/GAP composite propellants by examining the interaction energy between different isocyanate curing agents and ADN as well as GAP. From another standpoint, the aim is to show that the reactivity rate of different isocyanates with ADN has a significant difference, which has been investigated using molecular dynamics simulation and experimentally. The examined isocyanates include N100, IPDI, TDI, DDI, IPDI/N100, and DDI/N100. The activity of the selected curing system upon ADN was investigated using infrared spectroscopy at different time intervals and compared with the N100 as a conventional curing system. The results show that a meaningful improvement occurs using the selected curing system.

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Data availability

All generated or analyzed data during this study are included in the paper.

Abbreviations

ADN:

Ammonium dinitramide

AP:

Ammonium perchlorate

CED:

Cohesive energy density

DDI:

Dimeryl diisocyanate

DSC:

Differential scanning calorimetry

Forcite:

A module of Materials Studio simulation software

FOX-12:

 N-guanylurea-dinitramide

GAP:

Glycidyl azide polymer

GuDN:

N-guanylurea-dinitramide

HMX:

1,3,5,7-Tetranitro-1,3,5,7-tetrazocane

HTPB:

Hydroxyl terminated polybutadiene

IPDI:

Isophorone diisocyanate

EGA:

Evolved gas analysis

KDN:

Potassium dinitramide

N100:

Desmodur® N100

NPT:

Constant number of particles, pressure, and temperature

NVE:

Constant number of particles, volume, and energy

NVT:

Constant number of particles, volume, and temperature

R :

Molar gas constant

RDX:

1,3,5-Trinitroperhydro-1,3,5-triazine

T :

Temperature

TDI:

Toluene diisocyanate

V m :

Molar volume

ΔH V :

Enthalpy of vaporization

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Acknowledgements

The author wants to acknowledge the research committee of Malek-Ashtar University of Technology (MUT) for supporting this work.

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  1. Faculty of Chemistry and Chemical Engineering, Malek-Ashtar University of Technology, Tehran, Iran

    Nasser Sheibani

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Sheibani, N. Simulation and experimental study on the incompatibility issue between ADN and isocyanate. J Mol Model 28, 405 (2022). https://doi.org/10.1007/s00894-022-05399-y

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