The computational molecular technology for complex reaction systems: The Red Moon approach

Abstract

For dealing with complex reaction (CR) systems that show typical chemical phenomena in molecular aggregation states, the Red Moon (RM) approach is introduced based on a new efficient and systematic RM methodology. First, the theoretical background with my motivation to develop the RM approach is presented from the recent necessity to perform ‘atomistic’ molecular simulation of large‐scale and long‐term phenomena of (i) complex chemical reactions, (ii) stereospecificity, and (iii) aggregation structures. The RM methodology uses both the molecular dynamics (MD) method for molecular motions (translation, rotation, and vibration of molecules) that frequently occur on a short‐time scale and the Monte Carlo (MC) method for rare events such as chemical reactions that hardly do on that time scale. Then, under the transition rate using both the potential energy difference before and after a rare event trial and its chemical kinetic probability, it is tested and judged by the MC method whether the trial is possible (Metropolis method). Next, typical applications of the RM approach are reviewed in two main research fields, (i) polymerization and (ii) storage battery (rechargeable battery or secondary cell), with various examples of our successful studies. Finally, we conclude that the RM approach using the RM methodology should become an efficient new‐generation approach as one promising computational molecular strategy (CMT). We believe it will play an essential role in surveying, at the multilevel resolution, various specificities of CR systems in molecular aggregation states.This article is categorized under: Theoretical and Physical Chemistry > Reaction Dynamics and Kinetics Structure and Mechanism > Reaction Mechanisms and Catalysis Molecular and Statistical Mechanics > Molecular Dynamics and Monte‐Carlo Methods

Atomistic Simulation of Hf-Pyridyl Amido-Catalyzed Chain Transfer Alkene Polymerization Reaction and Its Machine Learning for Extraction of Essential Descriptors: Effect of Microscopic Steric Hindrance on the Monomer Insertion Process

“…To microscopically study the polymerization of the Hf catalyst system, we employed the RM methodology, − which is a computational molecular technology that enables us to atomistically investigate complex molecular reacting systems by alternately using the MD method and the Monte Carlo (MC) method. The former describes the molecular dynamics on a short timescale, while the latter does the reaction process associated with bond breaking and forming on a long timescale.…”

“…In the present study, we aim to clarify the microscopic effects of each substituent of the Hf catalyst and the growing polymer on the monomer insertion process. In resolving this issue, the Red Moon (RM) method developed by Nagaoka et al was used, , explained in Section . In Section , first, we discuss why eHfCat is more reactive than oHfCat in terms of the microscopic effect of the Hex group of oHfCat on the monomer insertion process in Section .…”

Electrode Potential Effect on the Structures, Properties, and Formation Process of SEI Film in Lithium-Ion Batteries: Red Moon Analysis

“…This is because film formation involves multiple chemical reactions that occur over an extended period of time, making it complex. Our research utilizes the RM method, which is grounded in classical mechanical calculations, to explore the process of SEI film formation. − The RM method is a hybrid reaction approach that combines Monte Carlo (MC) and classical molecular dynamics (MD) methods to simulate complex chemical reaction processes within intricate systems. MC calculations are used to manage chemical reactions that occur over a prolonged time scale (e.g., bond formation/dissociation), whereas MD calculations handle molecular motions that occur over a shorter time scale (such as translation, rotation, and vibration of molecules).…”

“…Multiscale simulation methods have significantly contributed to our understanding of the structure and composition of the SEI films. One of the multiscale simulation methods is the Red Moon (RM) method, − which can simulate changes in long time and large systems and complements quantum chemical calculations for short time and small systems. RM simulations have elucidated atomistic structural disparities between SEI films based on EC and PC, highlighted the impact of FEC additives on SEI films, ,, and delineated the microscopic processes involved in SEI film formation within LIBs utilizing highly concentrated electrolytes .…”