相关论文: Digitalization of Free-Radical Polymerization
The assembly of proteins in membranes plays a key role in many crucial cellular pathways. Despite their importance, characterizing transmembrane assembly remains challenging for experiments and simulations. Equilibrium molecular dynamics…
The computational simulation of photo-induced processes in large molecular systems is a very challenging problem. Here, we present a detailed description of our implementation of a molecular dynamics with electronic transitions algorithm…
Chemists now routinely use software as part of their work. For example, virtual chemistry allows chemical reactions to be simulated. In particular, a selection of software is available for the visualisation of complex 3-dimensional…
We discuss a problem of cyclization of a polymer molecule, which is an important example of reaction in a system showing strongly non-Markovian behavior on the timescales of interest. We show that the knowledge of the joint three-time…
We develop a simple recursive approach to treat reversible condensation polymerization with cyclization. Based upon a minimum set of balance equations, the law of mass action, Gaussian chain statistics, and the assumption of independent…
The aim of the present study is to clarify the charge composition of fullerite C60 electron-beam dispersion (EBD) products and investigate the influence of fullerene ions and electrons on the structure of the deposited coatings by applying…
This Feature Article presents an overview of the current status of Ring Polymer Molecular Dynamics (RPMD) rate theory. We first analyze the RPMD approach and its connection to quantum transition-state theory. We then focus on its practical…
We study the diffusion of a linear polymer in the presence of permeable membranes without excluded volume interactions, using scaling theory and Monte Carlo simulations. We find that the average time it takes for a chain with polymerization…
In this study, we designed a spiral-shaped milli-reactor with a T-junction microchannel to generate digital droplets for studying and observing the digital freezing process of droplets. During the study of the recalescence and…
Pyrene-functional PMMAs were prepared via ATRP-controlled polymerization and click reaction, as efficient dispersing agents for the exfoliation of few-layered graphene sheets (GS) in easily processable low boiling point chloroform. In…
We present an extensive experimental study of birefringence and velocity-gradient components for a series of high molecular weight, flexible, entangled polystyrene solutions subjected to transient start-up flows in a co-rotating two-mill to…
We report the results of Monte Carlo simulations investigating the effect of a spherical confinement within a simple model for a flexible homopolymer. We use the parallel tempering method combined with multi-histogram reweighting analysis…
Using quantum computers to simulate polyatomic reaction dynamics has an exponential advantage in the amount of resources needed over classical computers. Here we demonstrate an exact simulation of the dynamics of the laser-driven…
The observation of electronic phase separation textures in vanadium dioxide (VO2), a prototypical electron-correlated oxide, has recently added new perspectives on the long standing debate about its metal-insulator transition and its…
Here, the synthesis of polyglobalide (PGl) by enzymatic ring-opening polymerization (e-ROP) is investigated, using pressurized carbon dioxide (CO2), pressurized CO2 + dichloromethane (DCM), and pressurized propane as solvents. Particularly,…
We perform a detailed analysis of electronic polarizability of graphene with different theoretical approaches. From Kubo's linear response formalism, we give a general expression of frequency and wave-vector dependent polarizability within…
Recent synthesis of monolayer fullerene networks [$Nature$ 606, 507 (2022)] provides new opportunities for photovoltaics and photocatalysis because of their versatile crystal structures for further tailoring of electronic, optical and…
Vitrimers are polymer networks that can undergo bond exchange reactions. They dynamically rearrange their structures while maintaining their overall integrity, thus resulting in unique properties such as self-healing, reprocessability,…
Magnetic two-dimensional materials have potential application in next-generation electronic devices and have stimulated extensive interest in condensed matter physics and material fields. However, how to realize high-temperature…
Vitrimers are polymer networks that, thanks to covalent bond exchange, combine desirable properties of thermoplastic and thermosets, such as flowability and insolubility. For this reason, vitrimers are considered to be good candidates for a…