相关论文: Multiscale modeling strategy to solve fullerene fo…
To explain recent experiment showing the role of odd fullerenes in formation of abundant fullerene isomers a reactive molecular dynamics (MD) study has been performed. Three types of bond rearrangement reactions are found by MD simulations…
We investigate the formation of fullerene-like structures from hot Carbon gas using classical molecular dynamics, employing Brenner's potential. In particular we examine the influence of different annealing strategies on fullerene yield,…
Fullerenes are a particularly stable class of carbon molecules in the shape of a hollow sphere or ellipsoid that might be formed in the outflows of carbon stars. Once injected into the interstellar medium (ISM), these stable species survive…
Interstellar molecules are thought to build up in the shielded environment of molecular clouds or in the envelope of evolved stars. This follows many sequential reaction steps of atoms and simple molecules in the gas phase and/or on (icy)…
Obtaining a rigorous and reliable method for linking computer simulations of polymer blends and composites at different length scales of interest is a highly desirable goal in soft matter physics. In this paper a multiscale modeling…
Shapes and energies of icosahedral fullerenes are studied on an atomically detailed level. The numerical results based on the effective binary carbon-carbon potential are related to the theory of elasticity of crystalline membranes with…
A model has been developed that illustrates the emergence of C60 from the condensing carbon vapor. It is shown to depend upon the decreasing heats of formation for larger cages, exponentially increasing number of isomers for fullerenes that…
[Abridged] Fullerenes have been recently detected in various circumstellar and interstellar environments, raising the question of their formation pathway. It has been proposed that they can form by the photo-chemical processing of large…
Transformation of amorphous carbon clusters into fullerenes under high temperature is studied using molecular dynamics simulations at microsecond times. Based on the analysis of both structure and energy of the system, it is found that…
Fullerenes, including \ce{C60} and \ce{C70}, have been detected in various astronomical environments. Understanding how their structures evolve over time is essential for gaining insights into their life cycle and making further…
We present a general approach to isolate chemical reaction mechanism as an independently controllable variable across chemically distinct systems. Modern approaches to reduce the computational expense of molecular dynamics simulations often…
Coupling diffusion process of signaling molecules with nonlinear interactions of intracellular processes and cellular growth/transformation leads to a system of reaction-diffusion equations coupled with ordinary differential equations…
Using large-scale kinetic Monte-Carlo (KMC) simulations, we investigate the non-equilibrium surface growth of the fullerene C$_{60}$. Recently, we have presented a self-consistent set of energy barriers that describes the nucleation and…
In this paper we present a modeling approach to bridge the atomistic with macroscopic scales in crystalline materials. The methodology combines identification and modeling of the controlling unit processes at microscopic level with the…
A three parameter scaling relationship between isotopic distributions for elements with Z$\leq 8$ has been observed that allows a simple description of the dependence of such distributions on the overall isospin of the system. This scaling…
Studying the conformations involved in the dimerization of cadherins is highly relevant to understand the development of tissue and its failure, which is associated with tumors and metastases. Experimental techniques, like X-ray…
Self-assembly of proteins is a biological phenomenon which gives rise to spontaneous formation of amyloid fibrils or polymers. The starting point of this phase, called nucleation exhibits an important variability among replicated…
A first-principle multiscale modeling approach is presented, which is derived from the solution of the Ornstein-Zernike equation for the coarse-grained representation of polymer liquids. The approach is analytical, and for this reason is…
Atomistic (atom-scale) and coarse-grained (meso-scale) simulations of structure and dynamics of poly-isoprene melts are compared. The local structure and chain packing is mainly determined by the atomistic details of the polymer…
Multifragmentation reactions are dominating processes for the decomposition of highly excited nuclei leading to the fragment production in heavy-ion collisions. At high energy reactions strange particles are abundantly produced. We present…