相关论文: Multiscale modeling strategy to solve fullerene fo…

Fluid-solid reactions exist in many chemical and metallurgical process industries. Several models describe these reactions such as volume reaction model, grain model, random pore model and nucleation model. These models give two nonlinear…

We study the size properties of the largest intermediate mass fragments in each partition mode, produced in the prompt statistical breakup of a thermally equilibrated nuclear source, at different temperatures. We find that an appreciable…

Multiscale techniques have been widely shown to potentially overcome the limitation of homogenization schemes in representing the microscopic failure mechanisms in heterogeneous media as well as their influence on their structural response…

We present alphaPDE, a new multivariate analysis technique for parameter estimation. The method is based on a direct construction of joint probability densities of known variables and the parameters to be estimated. We show how posterior…

A consistent set of statistical-model input parameters, validated by analysis of various independent data, makes possible the assessment of an $\alpha$-particle optical model potential [Phys. Rev. C {\bf 90}, 044612 (2014)] also for…

As a two-dimensional material, graphene can be naturally obtained via epitaxial growth on a suitable substrate. Growth condition optimization usually requires an atomistic level understanding of the growth mechanism. In this article, we…

Mathematical models play an increasingly important role in the interpretation of biological experiments. Studies often present a model that generates the observations, connecting hypothesized process to an observed pattern. Such generative…

We present a differentiable formalism for learning free energies that is capable of capturing arbitrarily complex model dependencies on coarse-grained coordinates and finite-temperature response to variation of general system parameters.…

With the rise of service-oriented computing, applications are more and more based on coordination of autonomous services. Envisioned over largely distributed and highly dynamic platforms, expressing this coordination calls for alternative…

In this work, methods are presented to automatically generate a fully atomistic LAMMPS models of arbitrary linear multiblock polyurethane copolymers. The routine detailed here receives as parameters the number of repeat units per hard…

We present a complete systematically theoretical study of multifragmentation for asymmetric colliding nuclei for heavy-ion reactions in the energy range between 50 MeV/nucleon and 600 MeV/nucleon by using soft and hard equations of state.…

Phylogenetic mixture models, in which the sites in sequences undergo different substitution processes along the same or different trees, allow the description of heterogeneous evolutionary processes. As data sets consisting of longer…

Mathematical models of physical systems are subject to many uncertainties such as measurement errors and uncertain initial and boundary conditions. After accounting for these uncertainties, it is often revealed that discrepancies between…

Biochemical reactions involving three or more reactants, called higher-molecular reactions, play an important role in theoretical systems and synthetic biology. In particular, such reactions underpin a variety of important bio-dynamical…

A common approach to study nucleation rates is the estimation of free-energy barriers. This usually requires knowledge about the shape of the forming droplet, a task that becomes notoriously difficult in macromolecular setups starting with…

Structural and thermodynamic consistency of coarse-graining models across multiple length scales is essential for the predictive role of multi-scale modeling and molecular dynamic simulations that use mesoscale descriptions. Our approach is…

Multiple interactions of quarks and gluons in high-energy heavy-ion collisions may give rise to interesting phemomena of color charges propagating in high-density QCD matter. We study the dynamics of multi-parton systems produced in…

The goal of the paper is to automatize the selection of mechanisms which are able to describe a set of measurements. In order to do so first we construct a set of possible mechanism fulfilling chemically reasonable requirements with a given…

The observation of scaling in processes in which a weakly interacting probe delivers large momentum ${\bf q}$ to a many-body system reflects the dominance of incoherent scattering off target constituents. While a suitably defined scaling…

Self-assembly materials are traditionally designed so that molecular or meso-scale components form a single kind of large structure. Here, we propose a scheme to create "multifarious assembly mixtures", which self-assemble many different…