Concentration enrichment of urea at cellulose surfaces: results from molecular dynamics simulations and NMR spectroscopy

TL;DR: In this article, a critical review of all aspects of the dissolution of cellulose in NaOH-based aqueous solutions is presented, from the background properties of the solvent itself, to the mechanisms of the cellulose fibre swelling and dissolution, solution structure and properties and influence of additives and, finally, the properties of various materials (fibres, films, aerogels, composites and interpenetrated networks) prepared from these solutions.

TL;DR: In this paper, NMR was introduced to investigate the interaction between urea and the other components in solution, and results from chemical shifts and longitudinal relaxation times showed that urea has no strong direct interaction with cellulose as well as NaOH; urea does not have much influence on the structural dynamics of water.

TL;DR: In this paper, the role of urea in dissolution of cellulose in aqueous alkali-urea solvent was monitored by differential scanning calorimetry and X-ray diffractometry.

TL;DR: In this article, a set of alkaline aqueous systems were investigated and the addition of specific additives, such as urea or thiourea, to NaOH based systems as well as the use of an amphiphilic organic cation, was found to have pronounced effects on the dissolution efficiency of cellulose.

TL;DR: It is demonstrated that arbitrary accuracy can be achieved, independent of system size N, at a cost that scales as N log(N), which is comparable to that of a simple truncation method of 10 A or less.

TL;DR: In this paper, a new Lagrangian formulation is introduced to make molecular dynamics (MD) calculations on systems under the most general externally applied, conditions of stress, which is well suited to the study of structural transformations in solids under external stress and at finite temperature.

TL;DR: A new implementation of the molecular simulation toolkit GROMACS is presented which now both achieves extremely high performance on single processors from algorithmic optimizations and hand-coded routines and simultaneously scales very well on parallel machines.

TL;DR: In this paper, the authors present a new molecular dynamics algorithm for sampling the canonical distribution, where the velocities of all the particles are rescaled by a properly chosen random factor.