Probing Phase Transitions in Organic Crystals Using Atomistic MD Simulations

NUMERICAL SIMULATIONS OF THE PHASE TRANSITIONS IN CLUSTERS

We have studied the phase transitions in atomic clusters by molecular dynamics simulation, assuming Lennard-Jones interatomic pair potential. Calculations are performed by DAP parallel computer. The results are analyzed by simulating their orientational distribution plots (dot-plot), and neutron diffraction patterns. It is shown that all the main features of the bulk phase transitions are e...

numerical simulations of the phase transitions in clusters

we have studied the phase transitions in atomic clusters by molecular dynamics simulation, assuming lennard-jones interatomic pair potential. calculations are performed by dap parallel computer. the results are analyzed by simulating their orientational distribution plots (dot-plot), and neutron diffraction patterns. it is shown that all the main features of the bulk phase transitions are essen...

Phase transitions in liquid crystals

Probing structure and phase-transitions in molecular crystals by terahertz time-domain spectroscopy

Since the introduction of ultra-fast laser techniques for the generation and detection of broadband terahertz pulses, terahertz time-domain spectroscopy has become a versatile tool for vibrational spectroscopy of molecular systems in the far-infrared. Due to their highly collective and delocalized character vibrational modes in this part of the spectrum are highly sensitive to molecular structu...

Phase diagram of silicon from atomistic simulations.

In this Letter we present a calculation of the temperature-pressure phase diagram of Si in a range of pressures covering from -5 to 20 GPa and temperatures up to the melting point. The phase boundaries and triple points between the diamond, liquid, beta-Sn, and Si34 clathrate phases are reported. We have employed efficient simulation techniques to calculate free energies and to numerically inte...