On the Use of Molecular Dynamics Simulations for Elucidating Fine Structural, Physico-Chemical and Thermomechanical Properties of Lignocellulosic Systems: Historical and Future Perspectives

Abstract

The use of Molecular Dynamics (MD) simulations for predicting subtle structural, thermomechanical and related characteristics of lignocellulosic systems is studied. A historical perspective and the current state of the art are discussed. The use of parameterised MD force fields, scaling up simulations via high performance computing and intrinsic molecular mechanisms influencing the mechanical, thermal and chemical characteristics of lignocellulosic systems and how these can be predicted and modelled using MD is shown. Individual discussions on the MD simulations of the lignin, cellulose, lignin-carbohydrate complex (LCC) and how MD can elucidate the role of water on the surface and microstructural characteristics of these lignocellulosic systems is shown. In addition, the use of MD for unearthing molecular mechanisms behind lignin-enzyme interactions during precipitation processes and the deforming/structure weakening brought about by cellulosic interactions in some lignocellulosic systems is both predicted and quantified. MD results from relatively smaller systems comprised of several hundred to a few thousand atoms and massive multi-million atom systems are both discussed. The versatility and effectiveness of MD based on its ability to provide viable predictions from both smaller and massive starting systems is presented in detail.

A review on mechanical and material characterisation through molecular dynamics using large-scale atomic/molecular massively parallel simulator (LAMMPS)

“…After that, the X and Y coordinates were selected, and the grain's form and size were calculated [35]. Between the grains, almost 2 Å space was generated.…”

Comparison of the Interaction and Structure of Lignin in Pure Systems and in Asphalt Media by Molecular Dynamics Simulations

“…To solve such kind of issue, understanding the microstructure of lignin in an overall hydrophobic medium such as asphalt mixture in molecular detail is necessary. Up to now, there have been relatively few computational studies of lignin on its structure, dynamics, and functions. ,− With the development of the Chemistry at Harvard Macromolecular Mechanics (CHARMM) empirical molecular mechanics force field for lignin, it provides an important route for studying lignin through molecular dynamics simulation . Running all-atom simulations using the CHARMM force field, Petridis and Smith found that low-molecular-weight lignin polymer (mainly made from G units with different chain lengths) adopts collapsed conformations in water at both room temperature and 500 K .…”