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Preparation and Reactivity of Gasless Nanostructured Energetic Materials
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Energetics in a model of prebiotic evolution.

B F Intoy1, J W Halley1

  • 1School of Physics and Astronomy, University of Minnesota, Minneapolis, Minnesota 55455, USA.

Physical Review. E
|January 20, 2018
PubMed
Summary

Lifelike systems are more probable out of chemical equilibrium, especially with finite bonding energy. This study explores conditions for lifelike states in polymer models, finding optimal sparseness and temperature for non-equilibrium system survival.

Area of Science:

  • Theoretical Biology
  • Chemical Kinetics
  • Statistical Mechanics

Background:

  • Previous models indicated lifelike systems (abstracted polymers) were most probable out of chemical equilibrium when reaction networks were sparse.
  • These earlier models were purely statistical and did not account for energetic constraints like bond energies.
  • This study extends the model to incorporate finite bonding energy, exploring its impact on lifelike system emergence.

Purpose of the Study:

  • To investigate the influence of finite bonding energy on the probability of lifelike states in a polymer ligation-scission model.
  • To analyze system behavior under two conditions: isolated with replenished food, and in contact with a heat bath.
  • To identify and characterize different types of metastable non-equilibrium states.

Main Methods:

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  • Extended a statistical model of polymer ligation and scission to include finite bonding energy.
  • Simulated two scenarios: an isolated system with a replenished food set and a system coupled to a heat bath.
  • Ensured detailed balance via continuous recomputation of temperature and chemical potential.
  • Utilized a Euclidean metric in polymer population space to distinguish non-equilibrium states from equilibrium states.

Main Results:

  • In an isolated system, lifelike state probability depends on food set composition and occurs at energies consistent with high negative temperature.
  • Lifelike probability showed non-monotonic dependence on network sparseness, with the maximum occurring at a less sparse network.
  • In a system with a heat bath, two types of metastable non-equilibrium states were identified: 'locally and thermally alive' and 'locally dead and thermally alive'.
  • Maximal probabilities for these states were found at optimal temperatures and network sparseness.

Conclusions:

  • Finite bonding energy significantly influences the emergence and stability of lifelike non-equilibrium states in polymer systems.
  • The composition of the environment (food set) and thermal conditions (heat bath temperature) are critical factors.
  • A Euclidean metric effectively characterizes the degree and type of chemical equilibrium, applicable to biological systems like the ribosome's proteome.