LeoCrystal << Science << Education and Science << Lucky Downloads

LeoCrystal. Free download: LeoCrystal.zip (223 Kb) LeoCrystal is password protected software application. It means that you need to buy a password to run it on your computer. Learn more about registration procedure. Minimum requirements: Win95/NT and higher, 64MB RAM, video card recommended. LeoCrystal Click to see in actual size. Click to see in actual size. Introduction. LeoCrystal is a software program that performs numerical Monte Carlo modeling of reaction on the surface of the growing crystal for illustrative educational and research purposes. With the help of this program you can estimate influence of effective geometrical sizes of structure elements of the crystal and thermodynamic parameters of the process on the topology and kinetic of the crystallization. As soon a process of crystal growth is presented itself in practically all major technology processes an in depth understanding of complexity of it is essential for professional research in different area of applied science. Particular interest it could be for the nonotechnology investigations permitting off site optimizing design on the molecule scale level. The creative presentation of the surface includes a three-dimensional perspective projection and stereo view. It makes this software a great illustrative toll for teaching of the concept of phase transition for the students of very broad ranges of initial background. Theoretical background. Very moderate scientific background is needed to understand a material in this section. Preliminary runs of the program will make a great help to easy accommodate basic concepts. The crystal growth is a phase transition process with sharp border between it and initial feeding phase like a liquid, gas or plasma. The structure element (molecule) of the crystal could be determined as a minimum part of it when a reaction of incorporating its in the crystal will effect with changing energy of the whole system that will be equivalent to the condensation energy of the corresponding mass of crystal. In simple words the molecule is the minimum part of the crystal that behaves as a whole crystal. The principal difference of behavior of molecules in liquids is based on the principle of the long order in the crystals structure. Each molecule has exact position relatively to the other in crystal. In the every moment of time one molecule on the surface of a crystal have two options (taking diffusion out from consideration): to get out to initial matter or stay incorporated as a part of crystal. The same choice is true for the molecule outside of crystal in direct closeness to its surface. It can be incorporated into body of crystal or stay outside. The model implemented here is based on calculating these probabilities for each position on the surface of the crystal and comparing with the random number to decide what one of three possible events will happen: stepping ahead or back or just staying on its place. Probabilities of transition of molecule from and in crystal is calculated on the base of model of thermal activation reaction. It presumes that molecules perform thermal vibrations and could sometimes occasionally with cooperation of neighboring molecules accept enough energy E (activation barrier), to overcome energy barrier to transform into another phase. Backward transition will demand to overcome activation barrier with a different tall. The difference between these barriers is indeed a movement force of the reaction that determined its direction from state with higher energy to the deeper down along the energy scale. The crystallization is such kind of process and it cause the exposition of the energy in form of heat that also named as changing of enthalpy DH. When the temperature is constant during the process (heat is conducting away) the difference between activation energies can be calculated by the formula: E E= DG= DH*DT/To, (1) where E E are activation energies to get molecule outside of the crystal and incorporate in its body correspondingly, DG is so named changing of so named Gibbs potential, DH - changing enthalpy per one molecule, Download trial Buy now ($70.62)
Platform: Windows 95, Windows NT, Windows 2000, Windows XP, Windows 98, Windows ME, Windows Server 2003
Vendor: LeoKrut

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