Computer Simulations of Freezing and Supercooled Liquids

Isomorph invariance of the structure and dynamics of classical crystals

“…Such freezing/melting line invariances have been reported for LJ crystals 62,63 and in experiments 8 , though occasionally with some deviations at the lowest pressures. There are only few experimental studies of how the nucleation rate and mechanism and how the crystal growth rate and mechanism vary with pressure and temperature for a supercooled liquid [64][65][66] . The melting and freezing lines are isomorphs in parallel to a series of isomorphs in the coexistence as well as the supercooled liquid phases.…”

Effect of Formation of van der Waals Complexes on Molecular Physical Properties

“…From Eq. (3)(4)(5)(6)(7)(8)(9)(10)(11)(12)(13)(14)(15)(16)(17) we can see that the spectral shift (or ionization potential) for large clusters can be separated into the discrete part AEa(n)o and the continuous part c(n)i-.a. For a macroscopic size of MAn, the discrete contribution zkE, a(n)._,a is usually less than 10% of the continuous contribution lkEc(n)i--,a; that is the reason that the conventional theory of solvent effects on molecular electronic spectra applies.…”

“…Notice that for example (3)(4)(5)(6)(7)(8)(9) where ei(M) denotes the orbital energy for the i-th MO belonging to M. Next we consider the case of large n values; in this case except for a small number of adsorbed A's in the first several layers of MAn, the remaining adsorbed A's in MAn can be described by a distribution function gia(r). That is, E(n)i--,a--AEd(n)i--,a q-AE(n) (3)(4)(5)(6)(7)(8)(9)(10)(11)(12)(13)(14)(15)(16)(17) where Ea(n)i-,a n[AE(a) Ai Here for simplicity it is assumed that besides n, na,.., the adsorbed A's are continuously distributed between ro and R. Notice that p in Eq. From Eqs.…”

“…From Eqs. (3)(4)(5)(6)(7)(8)(9)(10)(11)(12)(13)(14)(15)(16)(17)(18) and (3)(4)(5)(6)(7)(8)(9)(10)(11)(12)(13)(14)(15)(16)(17)(18)(19) we can see that the measurement of the spectral shift or ionization potential as a function of cluster size n in MAn can be used as a probe to study the molecular dynamics of clusters. [2][3][4][5][6][7] Investigations concerning the formation and properties of small clusters comprise an active area of research both experimentally and theoretically.…”

Analytical and Numerical (Monte Carlo) Studies of Point and Space Group Symmetry-Breaking in the Liquid–Solid Phase Transition

“…Successful computer simulations of spontaneous solidification from a liquid have been performed in the past with Monte Carlo and molecular dynamics techniques [27][28][29][30][31][32]. Quantum Monte Carlo calculations of spontaneous crystallization of liquid 4 He have been carried out successfully within the shadow wave functions theory of liquid and solid 4 He [32].…”