TiN薄膜生长的无格点Kinetic Monte Carlo模拟

本文介绍了采用无格点Kinetic Monte Carlo（KMC）方法，模拟TiN薄膜在TiN（001）基底表面上外延生长的仿真结果。在此无格点KMC方法中，使用了Dimer算法在势能面中搜索鞍点和低能盆底。仿真的结果证实，此无格点KMC方法对于仿真二元薄膜外延生长是有效的。本文中还讨论了无格点KMC的计算量问题、运算过程中Dimer的初始位置问题和势能面中浅盆底问题。     

Tunable Emission in Heteroepitaxial Ln‐SURMOFs

By using a layer‐by‐layer (LbL) approach, lanthanide‐based, monolithic metal–organic framework (MOF) thin films are fabricated for optical applications. In particular, the LbL approach allows manufacturing of heteroepitaxial Tb(III)‐Eu(III)(BTC) coatings with precise thickness control. Adjusting the Tb(III)‐to‐Eu(III) ratio allows tuning of the emission color. The hetero‐multilayer architecture makes it possible to suppress the direct Tb(III)‐to‐Eu(III) energy transfer, an unwanted phenomenon present in the corresponding mixed‐metal bulk MOF structures. The resulting Ln‐MOF thin films, or Ln‐surface‐anchored MOFs (SURMOFs), are characterized by X‐ray diffraction, infra‐red reflection absorption spectroscopy, UV–vis, and photoluminescence measurements. The results demonstrate that the heteroepitaxial SURMOF architectures carry huge potential for fabricating optical coatings for a wide range of applications.     

Improving the Behavior of Intelligent Tutoring Agents with Data Mining

This article presents a novel framework for adapting the behavior of intelligent agents. The framework consists of an extended sequential pattern mining algorithm that, in combination with association rule discovery techniques, is used to extract temporal patterns and relationships from the behavior of human agents executing a procedural task. The proposed framework has been integrated within the CanadarmTutor, an intelligent tutoring agent aimed at helping students solve procedural problems that involve moving a robotic arm in a complex virtual environment. We present the results of an evaluation that demonstrates the benefits of this integration to agents acting in ill-defined domains.     

PVD薄膜生长过程的计算机模拟

运用KMC方法对金属Ti膜的生长过程进行了计算机模拟,在合理选用势函数和相关参数的基础上,全面考虑了表面上所有不稳定团簇粒子发生扩散迁移运动的可能性。在对粒子团簇进行统计分析时,提出根据粒子的不同颜色对粒子团簇进行统计的新方法。模拟结果表明,随基底温度的升高,团簇总数呈现下降趋势,最大团簇尺寸在温度高于350K时,有明显的长大。而沉积速率的变化对粒子团簇的分布和团簇尺寸的影响不大。     

The use of microwave irradiation for the easy synthesis of graphene-supported transition metal nanoparticles in ionic liquids

Stable ruthenium or rhodium metal nanoparticles were supported on chemically derived graphene (CDG) surfaces with small and uniform particle sizes (Ru 2.2 ± 0.4 nm and Rh 2.8 ± 0.5 nm) by decomposition of their metal carbonyl precursors by rapid microwave irradiation in a suspension of CDG in the ionic liquid 1-butyl-3-methylimidazolium tetrafluoroborate. The graphene-supported hybrid nanoparticles were shown to be active and could be re-used at least 10 times as catalysts for the hydrogenation of cyclohexene and benzene under organic-solvent-free conditions with constant activities up to 1570 mol cyclohexane × (mol metal)⁻¹ × h⁻¹ at 4 bar and 75 °C.     

Effect of box materials on the distribution of 1-MCP gas during cold storage: A CFD study

1-Methylcyclopropene (1-MCP) is a synthetic plant growth regulator used commercially to delay ripening of fruits. The substance is applied in gas form (as a fumigant) in the storage room. In long term postharvest cold storage, fruit are placed in boxes (usually plastic or wooden bins) and stacked in a specific pattern. The top of the boxes are frequently covered with a thin plastic sheet for the purpose of reducing fruit moisture loss. Wooden boxes, card linings and other plant based porous materials used in bins have 1-MCP adsorption capacity. Plastic covers affect the airflow and with that the 1-MCP transport. In this paper, the influence of box materials and plastic cover on the distribution of 1-MCP in cold storage was studied using validated CFD models. Reynolds Average Navier–Stokes equations with the SST k–ω turbulence model were used to calculate the airflow. Diffusion, convection and adsorption of 1MCP were modeled to obtain 3D spatial and temporal distributions of 1-MCP inside a storage container, boxes and fruit. Time dependent profiles of calculated 1-MCP concentrations in the air in the container agreed well with measurement data. The plastic cover imposed no effect on the adsorption of 1-MCP. Wooden boxes notably adsorbed 1-MCP from the treatment atmosphere and may reduce the efficacy and uniformity of the treatment.     

Learning task models in ill-defined domain using an hybrid knowledge discovery framework

Domain experts should provide Intelligent Tutoring Systems (ITS) with relevant domain knowledge that enable it to guide the learner during problem-solving learning activities. However, for ill-defined domains this knowledge is hard to define explicitly. Our hypothesis is that knowledge discovery (KD) techniques can be used to extract problem-solving task models from the recorded usage of expert, intermediate and novice learners. This paper proposes a procedural-knowledge acquisition framework based on a combination of sequential pattern mining and association rules discovery techniques. The framework has been implemented and is used to discover new meta-knowledge and rules in a given domain which then extend domain knowledge and serve as problem space, allowing the Intelligent Tutoring System to guide learners in problem-solving situations. Preliminary experiments have been conducted using the framework as an alternative to a path-planning problem solver in CanadarmTutor.