Hierarchical Multiscale Molecular Modeling
The development of theories and the application of computer simulation techniques have opened avenues for the design of nanostructured materials and systems, for the prediction/optimization of their structures and thermophysical properties of solid and fluid nanostructure materials. Multiscale Molecular Modeling - M3 is the bridging of length and time scales and the linking of computational methods to predict macroscopic properties and behavior from fundamental molecular processes.
Figure 1. Hierarchical multi‐scale molecular modeling from quantum chemistry to engineering design materials
Strength key point of Multiscale Molecular Modeling
The Multiscale Molecular Modeling - M3 can be used as an instrument to unify knowledge from quantum chemistry to engineering in design material and prediction properties. Therefore is a significant market opportunity for development of computational tools to integrate the material design from multi‐scale molecular modeling to process simulation that could be very attractive both in academic and industrial research. Moreover, the M3 could work as a new teaching tool that facilitates the view and understanding of the matter at different length and time scales that otherwise could be very challenging. In a personal perspective, the M3 can also be used as a thinking mechanism, which helps to have an overview of the whole process of one product.
Nanoscale science and engineering Multiscale Molecular Modeling - M3 is applied in many fields of material science, but it is mainly crucial in the polymer science, due to the full range of phenomena occurring at different scales, which influence the ultimate properties of the materials. In this context, M3 plays a crucial role in the design of new materials whose properties are influenced by the structure at nanoscale. Working in nanoscale is the ability to work at molecular level, atom by atom, to create large structures with fundamentally new properties and functions.
Multiscale Molecular Modeling Concept
Molecular modeling and simulation combine methods that cover a range of size scales to study material and biosystems. These range from the sub-atomic scales of quantum mechanics (QM), to the atomistic level of molecular mechanics MM), molecular dynamics (MD) and Monte Carlo (MC) methods, to the micrometer focus of mesoscale modeling. Quantum mechanical methods have undergone enormous advances in the past ten years, enabling simulation of systems containing several hundred atoms. Molecular mechanics is a faster and approximate method for computing the structure and behavior of molecules, biomolecules or materials. It is based on a series of assumptions that greatly simplify chemistry, e.g., atoms and the bonds that connect them behave like balls and springs. The approximations make the study of larger molecular systems feasible, or the study of smaller systems, still not possible with QM methods, very fast. Using MM force fields to describe molecular-level interactions, MD and MC methods afford the prediction of thermodynamic and dynamic properties based on the principles of equilibrium and non-equilibrium statistical mechanics. Mesoscale modeling uses a basic unit just above the molecular scale and is particularly useful for studying the behavior of polymers and soft materials.
Figure 2. The diagram illustrates the concept of a multiscale approachable to reach length and time scales that individual methods fail to achieve.
Romero conceives art as a scientific means to explore reality and the human being.