Computer Simulations Of The Spatial Relaxation Modes In The Molecule String Model Of Glass Transition

With development of science and technology, The glass material has become one of theessential materials in the production and life. The study of glass transition mechanism is also oneof the crucial problems in condensed matter physics, as yet, no microcosmic models or theorieswhich had been widely accepted could explain it. Beginning of this century, Huang Y N and hispartners proposed the molecule-string model of glass transition. The parameters used in the modelare less and the origin are clear. The preliminary result of molecule-string model has given aunified and quantitative description of the universal regularity of the primary relaxation dynamicsin glass system. The single-particle transition probability is specified probability in themolecule-string model, not be deduced by the model itself. but computing progress of the result isvery complicated, so the computing progress and result should be verified by some moreinvestigation.According to the simulation protocol, relaxation dynamics progresses of the first and secondrelaxation mode of the independent molecule-string system are simulated by Zhao X Y, and theresults preliminarily verify the model. however, this approximate protocol can not simulate all thespatial relaxation modes (SRMs) of the strings, and not simulate the relaxation dynamics ofcoupling molecule-string model.According to the molecule-string model for glass transition, amore exact Monte Carlo protocol to simulate all the spatial relaxation modes (SRMs) of thestrings are proposed. The variations of the simulated relaxation times of the SRMs withtemperature and string length are consistent with the predictions of the string relaxation equationof the model, Write the simulation programs by the protocol, and Personal Computer and TC2600super computer of DAWNING are utilized to accomplish simulation. Simulate the relaxationdynamics of the SRMs. According to the simulation protocol, we obtain the variety regularities ofrelaxation equation and time with temperature and molecule string length in the results. Thesimulation results are compared with theoretical results, Simulation results are consistent with thepredictions of the molecule-string relaxation equation of model. Relaxation function show thecharacteristics of exponential decay with time. The tendency of relaxation time with temperatureand string length show two cases. Therefore, a molecule string of the SRMs can be divided intotwo cases, the first case is the longest relaxation time and corresponding to the first relaxationmode of the molecule-string with largest activation energy, and the rest SRMs of stringscorrespond the second case with low activation energy. The variation is consistent with existenceof-relaxation and-relaxation in the supercooled liquid. The results indicate that rationalities ofnot only the string relaxation equation, and the theoretical predictions of all the relaxation modes,and the exact protocol to simulate all the spatial relaxation modes (SRMs) of the strings. Glauber-Ising model and relate model have been widely used, which have become animportant basis for studies of relaxation dynamics progresses in the condensed matter physics.Recently, Huang Y N and his partners proposed an extended one-dimensional Glauber-Ising model,which could strictly deduce single molecule transition probability from Boltzmann principle andgeneral statistical principle for independent events. The paper also proposes a protocol to simulateall the spatial relaxation modes of an extended one-dimensional Glauber-Ising model. To studyrelaxation dynamics progresses of this model. The results of simulation are consistent with theprediction of the string relaxation equation. The study verified the correctness of the theoreticalpredictions in the SRMs of strings, but also provide a protocol to the simulation relatemolecule-string model, and to studies of relaxation dynamics in the relate molecule strings.The paper also provides a protocol, gist and clews to the studies of the multi-state moleculestring relaxation dynamics and the exact picture of the molecule jump movements andmulti-molecule jump movements in the strings, and farther simulations of the complexinteractions between the molecule strings.