THE STRUCTURAL RESPONSE OF THE HOST FRAMEWORK FOLLOWING REMOVAL OF THE GUEST MOLECULES FROM A UREA INCLUSION COMPOUND - A MONTE-CARLO SIMULATION STUDY

Monte Carlo simulation techniques have been used to investigate, under conditions of constant temperature and constant pressure, the structural response of the 'empty' tunnel-containing urea (host) structure that is produced by removing the guest molecules from a urea inclusion compound. Over a wide range of temperatures and pressures, this 'empty' urea tunnel structure is unstable and collapses to a more compact structure. While this vindicates earlier experimental findings, the Monte Carlo simulations reported here have extended our understanding of this behaviour to new regimes of temperature and pressure which have not hitherto been investigated experimentally.