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Phase Transitions: Melting and Freezing02:39

Phase Transitions: Melting and Freezing

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Heating a crystalline solid increases the average energy of its atoms, molecules, or ions, and the solid gets hotter. At some point, the added energy becomes large enough to partially overcome the forces holding the molecules or ions of the solid in their fixed positions, and the solid begins the process of transitioning to the liquid state or melting. At this point, the temperature of the solid stops rising, despite the continual input of heat, and it remains constant until all of the solid is...
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For a system that undergoes a thermodynamic process at a constant volume condition, the heat absorbed is used only to increase the system's internal energy and not for doing any kind of work. While for a system undergoing a thermodynamic process under a constant pressure condition, the amount of heat absorbed is used not only for increasing the internal energy (as a function of temperature) but also for doing some work. The molar heat capacity is the amount of heat required to increase the...
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The pV diagram, which is a graph of pressure versus volume of the gas under study, is helpful in describing certain aspects of the substance. When the substance behaves like an ideal gas, the ideal gas equation describes the relationship between its pressure and volume. On a pV diagram, it is common to plot an isotherm, which is a curve showing p as a function of V with the number of molecules and the temperature fixed. Then, for an ideal gas, the product of the pressure of the gas and its...
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Area of Science:

  • Materials Science
  • Physical Chemistry
  • Condensed Matter Physics

Background:

  • The phase behavior of water and ices is complex due to flexible hydrogen-bonding networks.
  • Two-dimensional (2D) ice simulations reveal diverse phases, but lack porous structures, believed stable only under negative pressures.
  • Spontaneous formation of 2D porous ice in simulations is challenging.

Purpose of the Study:

  • To report simulation evidence of 2D porous ice structures.
  • To investigate the stability of these 2D porous ices.
  • To demonstrate the spontaneous formation of 2D porous ice from liquid water.

Main Methods:

  • Molecular dynamics (MD) simulations to observe ice phase behavior.
  • First-principles computations to determine stability under varying pressures.
  • Host-guest chemistry principles to guide the formation of 2D porous ice using guest particles on a model surface.

Main Results:

  • Simulation evidence for three distinct types of 2D porous ice was obtained.
  • First-principles calculations confirmed the stability of these 2D porous ices under negative pressures.
  • One type of 2D porous ice spontaneously formed from liquid water at 300 K using guest particles in microsecond-scale MD simulations.

Conclusions:

  • The study presents the first evidence of stable 2D porous ice structures.
  • The spontaneous formation of 2D porous ice is achievable under specific conditions, challenging previous assumptions.
  • Key factors governing 2D porous ice formation were identified through extensive simulations.