The proposed research deals with Molecular Dynamics (MD) simulation of cellulose and cellulosic polymers. Cellulose is the world's most abundant renewable raw material. Its desirable chemical and physical properties and its ability to be transformed into many useful derivatives, have made it the basis of fiber, textile, paper, film, synthetic polymer, membrane, and many other large-scale industries. The study of its molecular and supramolecular properties, as well as the processes of its biosynthesis, remain to this date of wide-spread interest. The goals and objectives of this research are concerned with providing a better basis for interpreting experimental characterization data on cellulose and its derivative polymers. The principal characterization methods, such as nuclear magnetic resonance (NMR), X-ray and light scattering, electron spin resonance (ESR), dielectric relaxation, etc., provide data that represent averages over long times of dynamic change on molecular scale, but do not provide information on the mechanisms or range of such change. The MD computations proposed herein are designed to simulate real-time dynamics of the molecules and from this, provide means to calculate equivalents for the experimental observables. Based on our previous work, MD simulations must be carried out over a sufficiently long time-span (10 ns or more), which is computationally time-consuming. The simulations must also be carried out with properly sized models for the polymer molecule, and must utilize force-fields that do not produce artifactual results. The validation of these requirements form an important part of this research.
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