High temperature annealed molecular

P. Auffinger and G. Wipff, J. Comput. Chem., 11, 19 (1990). High Temperature Annealed Molecular Dynamics Simulations as a Tool for Conformational Sampling. Application to the Bicydic 222 Cryptand. 

Auffinger, P. and Wipfif, G. (1990) High temperature annealed molecular dynamics simulation as a tool for conformational sampling. J. Comput. Chem. 11 19-31. 

In a different approach to this problem, Brenner and Garrison used molecular dynamics to examine the chemical mechanisms which lead to reordering of the atom-pairing reconstruction during atom deposition . This simulation incorporated a dissociative valence-force field potentiaF and consisted essentially of a high-temperature anneal of monolayers of silicon atoms which had been deposited on a silicon (001) reconstructed surface. 

This work reports the development of a polymeric/sol-gel route for the deposition of silicon carbide and silicon oxycarbide thin films for applications such as heat-, corrosion-, and wear-resistant coatings, coatings on fibers for controlling the interaction with the matrix in ceramic matrix composites, or films in electronic and optoelectronic devices. This method, in which the pre-ceramic films are converted to a ceramic coating either by a conventional high temperature annealing or by ion irradiation, is alternative to conventional methods such as chemical or physical vapor deposition (CVD, PVD), molecular beam epitaxy, sputtering, plasma spray, or laser ablation, which are not always practical or cost efficient. 

Quenched dynamics is a combination of high temperature molecular dynamics and energy minimization. This process determines the energy distribution of con formational families produced during molecular dynamics trajectories. To provide a better estimate of conformations, you should combine quenched dynamics with simulated annealing. 

This effect of M can be explained as being due to the crystalline phase in the o semi-crystalline polymer. The presence of this crystalline phase reduces the molecular mobility. The crystalline structure is not something static, but it is perfected on annealing. The longer the reaction at a high temperature, the more perfect the crystalline phase, and the more the molecular mobility is restricted. After melting this starts all over again and the lower the M the faster is this crystallization process, o... 

Fig. 37 Schematic drawing of molecular arrangements in extended-chain crystals of C216H385D49 (a) as grown from solution (b) annealed at a low temperature-low tilt (c) annealed at a high temperature-high tilt. Thickened lines indicate deuterated chain ends (from [84] by permission of American Chemical Society)...

There are at least four crystalline forms of cellulose, based on different packing of the primary chain (Blackwell, 1982), and three forms of granular starch, based on the packing of double helices (Noel et al., 1993). The differences are largely in the unit-cell dimensions and the crystallization and precipitation temperatures. One form of starch, precipitated with alcohol, is in a symmetrical molecular arrangement and is readily dispersible in cold water (Kerr, 1950). Mannan and dextran yield different crystals at low and high temperatures, and there was not only a polymorphic difference, but a conformational difference in cellulose (Quenin and Chanzy, 1987). Curdlan appears to have three polymorphs—anhydrous, hydrated, and annealed. 

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