Multiscaling for Classical Nanosystems: Derivation of Smoluchowski and Fokker-Planck Equations

Using multiscale analysis and methods of statistical physics, we show that a solution to the N-atom Liouville Equation can be decomposed via an expansion in terms of a smallness parameter epsilon, wherein the long scale time behavior depends upon a reduced probability density that is a function of slow-evolving order parameters. This reduced probability density is shown to satisfy the Smoluchowski equation up to order epsilon squared for a given range of initial conditions. Furthermore, under the additional assumption that the nanoparticle momentum evolves on a slow time scale, we show that this reduced probability density satisfies a Fokker-Planck equation up to the same order in epsilon. This approach applies to a broad range of problems in the nanosciences.Comment: 23 page

Self-Assembly of Nanocomponents into Composite Structures: Derivation and Simulation of Langevin Equations

The kinetics of the self-assembly of nanocomponents into a virus, nanocapsule, or other composite structure is analyzed via a multiscale approach. The objective is to achieve predictability and to preserve key atomic-scale features that underlie the formation and stability of the composite structures. We start with an all-atom description, the Liouville equation, and the order parameters characterizing nanoscale features of the system. An equation of Smoluchowski type for the stochastic dynamics of the order parameters is derived from the Liouville equation via a multiscale perturbation technique. The self-assembly of composite structures from nanocomponents with internal atomic structure is analyzed and growth rates are derived. Applications include the assembly of a viral capsid from capsomers, a ribosome from its major subunits, and composite materials from fibers and nanoparticles. Our approach overcomes errors in other coarse-graining methods which neglect the influence of the nanoscale configuration on the atomistic fluctuations. We account for the effect of order parameters on the statistics of the atomistic fluctuations which contribute to the entropic and average forces driving order parameter evolution. This approach enables an efficient algorithm for computer simulation of self-assembly, whereas other methods severely limit the timestep due to the separation of diffusional and complexing characteristic times. Given that our approach does not require recalibration with each new application, it provides a way to estimate assembly rates and thereby facilitate the discovery of self-assembly pathways and kinetic dead-end structures.Comment: 34 pages, 11 figure

A new small satellite sunspot triggering recurrent standard- and blowout-coronal jets

In this paper,we report a detailed analysis of recurrent jets originated from a location with emerging, canceling and converging negative magnetic field at the east edge of NOAA active region AR11166 from 2011 March 09 to 10. The event presented several interesting features. First, a satellite sunspot appeared and collided with a pre-existing opposite polarity magnetic field and caused a recurrent solar jet event. Second, the evolution of the jets showed blowout-like nature and standard characteristics. Third, the satellite sunspot exhibited a motion toward southeast of AR11166 and merged with the emerging flux near the opposite polarity sunspot penumbra, which afterward, due to flux convergence and cancellation episodes, caused recurrent jets. Fourth, three of the blowout jets associated with coronal mass ejections (CMEs), were observed from field of view of the Solar Terrestrial Relations Observatory. Fifth, almost all the blowout jet eruptions were accompanied with flares or with more intense brightening in the jet base region, while almost standard jets did not manifest such obvious feature during eruptions. The most important, the blowout jets were inclined to faster and larger scale than the standard jets. The standard jets instead were inclined to relative longer-lasting. The obvious shearing and twisting motions of the magnetic field may be interpreted as due to the shearing and twisting motions for a blowout jet eruption. From the statistical results, about 30% blowout jets directly developed into CMEs. It suggests that the blowout jets and CMEs should have a tight relationship.Comment: ApJ 18 pages, 7 figure

KEMNAD: A Knowledge Engineering Methodology for Negotiating Agent Development

Automated negotiation is widely applied in various domains. However, the development of such systems is a complex knowledge and software engineering task. So, a methodology there will be helpful. Unfortunately, none of existing methodologies can offer sufficient, detailed support for such system development. To remove this limitation, this paper develops a new methodology made up of: (1) a generic framework (architectural pattern) for the main task, and (2) a library of modular and reusable design pattern (templates) of subtasks. Thus, it is much easier to build a negotiating agent by assembling these standardised components rather than reinventing the wheel each time. Moreover, since these patterns are identified from a wide variety of existing negotiating agents(especially high impact ones), they can also improve the quality of the final systems developed. In addition, our methodology reveals what types of domain knowledge need to be input into the negotiating agents. This in turn provides a basis for developing techniques to acquire the domain knowledge from human users. This is important because negotiation agents act faithfully on the behalf of their human users and thus the relevant domain knowledge must be acquired from the human users. Finally, our methodology is validated with one high impact system