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In this paper an overview of Molecular Dynamics simulations of chemically reacting systems is described. In particular, molecular dynamics simulations of shock initiation in a model energetic material are reported. The use of Molecular Dynamics to model thermal initiation and determine reactions rates in energetic materials is also discussed. Finally, the future potential of MD techniques for energetic materials applications is considered. 1
Molecular dynamic (MD) simulations offer a powerful means of understanding the microscopic character...
An important fundamental problem is the study of processes in reacting condensed media and, in parti...
We have improved our ability to model the response of energetic materials to thermal stimuli and the...
In this paper an overview of Molecular Dynamics simulations of chemically reacting systems is descri...
Energetic materials, such as high explosives, propellants and ballotechnics, are widely used as ener...
This dissertation is concerned with the understanding of physico-chemical properties of energetic ma...
High explosives represent a class of materials known as energetic materials, in which providing an e...
The major goal of this PhD project is to investigate the fundamental properties of energetic materia...
Modern computers enable routine multimillion-atom molecular dynamics simulations of shock propagatio...
29 páginas, 4 figuras.-- PACS: 02.70.Uu, 05.70.-a, 33.15.Vb.It is now 50 years since the first paper...
Chemical engineering systems usually involve multiple spatio-temporal scales, grouped into different...
A theoretical model is developed to describe the nature of molecular energy transfer and chemical re...
Mechanical initiation of chemical reactions in energetic materials depends on microstructural detail...
This short paper reviews the current theoretical approach to understanding initiation and growth of ...
Computer molecular dynamics has been used to study the time evolution of the energy of diatomic mole...
Molecular dynamic (MD) simulations offer a powerful means of understanding the microscopic character...
An important fundamental problem is the study of processes in reacting condensed media and, in parti...
We have improved our ability to model the response of energetic materials to thermal stimuli and the...
In this paper an overview of Molecular Dynamics simulations of chemically reacting systems is descri...
Energetic materials, such as high explosives, propellants and ballotechnics, are widely used as ener...
This dissertation is concerned with the understanding of physico-chemical properties of energetic ma...
High explosives represent a class of materials known as energetic materials, in which providing an e...
The major goal of this PhD project is to investigate the fundamental properties of energetic materia...
Modern computers enable routine multimillion-atom molecular dynamics simulations of shock propagatio...
29 páginas, 4 figuras.-- PACS: 02.70.Uu, 05.70.-a, 33.15.Vb.It is now 50 years since the first paper...
Chemical engineering systems usually involve multiple spatio-temporal scales, grouped into different...
A theoretical model is developed to describe the nature of molecular energy transfer and chemical re...
Mechanical initiation of chemical reactions in energetic materials depends on microstructural detail...
This short paper reviews the current theoretical approach to understanding initiation and growth of ...
Computer molecular dynamics has been used to study the time evolution of the energy of diatomic mole...
Molecular dynamic (MD) simulations offer a powerful means of understanding the microscopic character...
An important fundamental problem is the study of processes in reacting condensed media and, in parti...
We have improved our ability to model the response of energetic materials to thermal stimuli and the...
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