A computational study of cellulose regeneration: Coarse-grained molecular dynamics simulations.

Understanding the microscopic mechanisms of regeneration of cellulose is prerequisite for engineering and controlling its material properties. In this paper, we performed coarse-grained Martini 3 molecular dynamics simulations of cellulose regeneration at a scale comparable to the experiments. The X-ray diffraction (XRD) curves were monitored to follow the structural changes of regenerated cellulose and trace formation of cellulose sheets and crystallites.

A computational study of cellulose regeneration: All-atom molecular dynamics simulations.

Processing natural cellulose requires its dissolution and regeneration. It is known that the crystallinity of regenerated cellulose does not match that of native cellulose, and the physical and mechanical properties of regenerated cellulose can vary dependent on the technique applied. In this paper, we performed all-atom molecular dynamics simulations attempting to simulate the regeneration of order in cellulose.

Microscopic Insight into the Structure-Processing-Property Relationships of Core-Shell Structured Dialcohol Cellulose Nanoparticles.

In the quest to develop sustainable and environmentally friendly materials, cellulose is a promising alternative to synthetic polymers. However, native cellulose, in contrast to many synthetic polymers, cannot be melt-processed with traditional techniques because, upon heating, it degrades before it melts. One way to improve the thermoplasticity of cellulose, in the form of cellulose fibers, is through chemical modification, for example, to dialcohol cellulose fibers.

PEDOT:PSS nano-particles in aqueous media: A comparative experimental and molecular dynamics study of particle size, morphology and z-potential.

Pedot: PSS is the most widely used conducting polymer in organic and printed electronics.

Pedot: PSS films have been extensively studied to understand the morphology, ionic and electronic conductivity of the polymer. However, the polymer dispersion, which is used to cast or spin coat the films, is not well characterized and not well understood theoretically.

New Patchy Particle Model with Anisotropic Patches for Molecular Dynamics Simulations: Application to a Coarse-Grained Model of Cellulose Nanocrystal.

Self-assembly is ubiquitous in nature and underlies the formation of many complex systems from the molecular to the macroscopic scale. Kern-Frenkel-like patchy particles are powerful models to investigate this phenomenon by computational methods such as Monte Carlo or molecular dynamics simulations. However, in these models the interactions are mediated by circular patches at the particle surface, which can be hardly mapped to realistic systems, containing for instance faceted particles with rectangular surfaces.

Selective Charging Behavior in an Ionic Mixture Electrolyte-Supercapacitor System for Higher Energy and Power.

Ion-ion interactions in supercapacitor (SC) electrolytes are considered to have significant influence over the charging process and therefore the overall performance of the SC system. Current strategies used to weaken ionic interactions can enhance the power of SCs, but consequently, the energy density will decrease due to the increased distance between adjacent electrolyte ions at the electrode surface. Herein, we report on the simultaneous enhancement of the power and energy densities of a SC using an ionic mixture electrolyte with different types of ionic interactions.

Density Functional Theory Study on the Interactions of Metal Ions with Long Chain Deprotonated Carboxylic Acids.

In this work, interactions between carboxylate ions and calcium or sodium ions are investigated via density functional theory (DFT). Despite the ubiquitous presence of these interactions in natural and industrial chemical processes, few DFT studies on these systems exist in the literature. Special focus has been placed on determining the influence of the multibody interactions (with up to 4 carboxylates and one metal ion) on an effective pair-interaction potential, such as those used in molecular mechanics (MM).

Ab Initio Molecular Dynamics Study on the Interactions between Carboxylate Ions and Metal Ions in Water.

The interaction between a carboxylate anion (deprotonated propanoic acid) and the divalent Mg(2+), Ca(2+), Sr(2+), Ba(2+) metal ions is studied via ab initio molecular dynamics. The main focus of the study is the selectivity of the carboxylate-metal ion interaction in aqueous solution. The interaction is modeled by explicitly accounting for the solvent molecules on a DFT level.