相关论文: Multiscale modeling strategy to solve fullerene fo…
The polymer dynamics of homogeneous C$_{60}$-polystyrene mixtures in the molten state are studied via molecular simulations using two interconnected levels of representation for polystyrene nanocomposites: (a) A coarse-grained…
Classical Molecular Dynamics (MD) simulations provide insight on the properties of many soft-matter systems. In some situations it is interesting to model the creation of chemical bonds, a process that is not part of the MD framework. In…
We use a simple gas model to study non-equilibrium aspects of the multiparticle dynamics relevant to heavy ion collisions. By performing numerical simulations for various initial conditions we identify several characteristic features of the…
Simulation models of critical systems often have parameters that need to be calibrated using observed data. For expensive simulation models, calibration is done using an emulator of the simulation model built on simulation output at…
Certain sequences of peptoid polymers (synthetic analogs of peptides) assemble into bilayer nanosheets via a nonequilibrium assembly pathway of adsorption, compression, and collapse at an air-water interface. As with other large-scale…
Coupled nonlinear system of reaction-diffusion equations describing multi-component (species) interactions with heterogeneous coefficients is considered. Finite volume method based approximation for the space is used to construct…
The macroscopic behavior of the solution of a coupled system of partial differential equations arising in the modeling of reaction-diffusion processes in periodic porous media is analyzed. Our mathematical model can be used for studying…
The intermediate-state interaction and structure of amplitudes of complicated processes in medium (decays, reactions and the $n\bar{n}$ transitions) are studied. It is proposed to use the branching ratio of channels of free-space…
Modeling molecules as undirected graphs and chemical reactions as graph rewriting operations is a natural and convenient approach tom odeling chemistry. Graph grammar rules are most naturally employed to model elementary reactions like…
Building structures with hierarchical order through the self-assembly of smaller blocks is not only a prerogative of nature, but also a strategy to design artificial materials with tailored functions. We explore in simulation the…
Proteinaceous aggregation occurs through self-assembly-- a process not entirely understood. In a recent article [1], an analytical theory for amyloid fibril growth via secondary rather than primary nucleation was presented. Remarkably, with…
The interstellar medium of low-metallicity systems undergoing star formation will show chemical abundance inhomogeneities due to supernova events enriching the medium on a local scale. If the star formation time-scale is shorter than the…
Deep generative models have been shown powerful in generating novel molecules with desired chemical properties via their representations such as strings, trees or graphs. However, these models are limited in recommending synthetic routes…
A model-independent method of studying the forward-backward correlations in symmetric high energy processes is developed. The method allows a systematic study of properties of various particle sources and to uncover asymmetric structures…
The multifragmentation of excited spherical nuclear sources with various N/Z ratios and fixed mass number is studied within dynamical and statistical models. The dynamical model treats the multifragmentation process as a final stage of the…
A multi-scale model is presented for predicting the magnitude and rate of powder blending in a rotating drum blender. The model combines particle diffusion coefficient correlations from the literature with advective flow field information…
In this paper we analyze nonlinear dynamics of the fullerene molecule. We prove the existence of global branches of periodic solutions emerging from an icosahedral equilibrium (nonlinear normal modes). We also determine the symmetric…
We present a way to dramatically accelerate Gaussian process models for interatomic force fields based on many-body kernels by mapping both forces and uncertainties onto functions of low-dimensional features. This allows for automated…
The project aims to use machine learning algorithms to fit the free parameters of an isotopic scaling model to elemental observations. The processes considered are massive star nucleosynthesis, Type Ia SNe, the s-process, the r-process, and…
Hydrocarbon pyrolysis is a complex chemical reaction system at extreme temperature and pressure conditions involving large numbers of chemical reactions and chemical species. Only two kinds of atoms are involved: carbons and hydrogens. Its…