相关论文: Multiscale modeling strategy to solve fullerene fo…
A combination of reaction-diffusion models with moving-boundary problems yields a system in which the diffusion (spreading and penetration) and reaction (transformation) evolve the system's state and geometry over time. These systems can be…
Theoretical concepts in condensed matter physics are typically verified and also developed by exploiting computer simulations mostly in simple models. Predictions based on these usually isotropic models are often at odds with measurement…
To unravel the structures of C12H12O7 isomers, identified as light-absorbing photooxidation products of syringol in atmospheric chamber experiments, we apply a graph-based molecule generator and machine learning workflow. To accomplish this…
Recent experiments have shown that fullerene and fluorofullerene molecules can produce interference patterns. These molecules have both rotational and vibrational degrees of freedom. This leads one to ask whether these internal motions can…
Atomic-scale engineering typically involves bottom-up approaches, leveraging parameters such as temperature, partial pressures, and chemical affinity to promote spontaneous arrangement of atoms. These parameters are applied globally,…
Pattern formation in biological tissues plays an important role in the development of living organisms. Since the classical work of Alan Turing, a pre-eminent way of modelling has been through reaction-diffusion mechanisms. More recently,…
The fully atomistic modeling of real-size plasmonic nanostructures is computationally demanding, therefore most calculations are limited to small-to-medium sized systems. However, plasmonic properties strongly depend on the actual shape and…
In this work we used dissipative particle dynamics simulations to study the copolymerization process in the presence of spatial heterogeneities caused by incompatibility between polymerizing monomers. The polymer sequence details as well as…
This paper deals also with a problem of gas absorption accompanied by an instantaneous, irreversible reaction in the liquid layer. The well-known methods for calculating such processes are based usually on the certain amendments to…
A method is presented that allows exact calculations of fragment multiplicity distributions for a canonical ensemble of non-interacting clusters. Fragmentation properties are shown to depend on only a few parameters. Fragments are shown to…
The process of dimerization, in which two monomers bind to each other and form a dimer, is common in nature. This process can be modeled using rate equations, from which the average copy numbers of the reacting monomers and of the product…
Co-existence of phase segregation and \emph{interconversion} or \emph{isomerization} reaction among molecular species leads to fascinating structure formation in biological and chemical world. Using Monte Carlo simulations of the prototype…
For a detailed understanding of chemical processes in nature and industry, we need accurate models of chemical reactions in complex environments. While Eyring transition state theory is commonly used for modeling chemical reactions, it is…
A structural model for intermediate sized silicon clusters is proposed that is able to generate unique structures without any dangling bonds. This structural model consists of bulk-like core of five atoms surrounded by fullerene-like…
A structural model for intermediate sized silicon clusters is proposed that is able to generate unique structures without any dangling bonds. This structural model consists of bulk-like core of five atoms surrounded by fullerene-like…
Phoretic colloids self-propel thanks to surface flows generated in response to surface gradients (thermal, electrical, or chemical), that are self-induced and/or generated by other particles. Here we present a scalable and versatile…
Aims. The goal of this work is to devise a description of the enrichment process in large-scale structure that explains the available observations and makes predictions for future measurements. Methods. We took a spartan approach to this…
Active polymeric systems exhibit a rich spectrum of non-equilibrium phenomena arising from stochastic forces that explicitly break detailed balance. Despite the rapid growth of experimental and numerical studies, analytical progress remains…
We undertake a quantitative comparison of multi-fragmentation reactions, as modeled by two different approaches: the Antisymmetrized Molecular Dynamics (AMD) and the momentum-dependent stochastic mean-field (SMF) model. Fragment observables…
We report calculations of the high harmonic generation spectra of the C\textsubscript{60} fullerene molecule, employing a diverse set of real-time time-dependent quantum chemical methods. All methodologies involve expanding the propagated…