A continuum model for intermittent deformation of single crystal micropillars

Strain bursts are often observed during compression tests of single crystal micropillars. In this work, we formulate a new continuum model that accounts for the strain bursts within the framework of crystal plasticity. The strain bursts are separated from the loading stage (nearly elastic loading) by introducing a dimensionless constant in the continuum model, and are detected by load serrations. The boundary conditions in the context of micropillar compression are studied and they are shown to be changing and unpredictable as plastic deformation proceeds. To evaluate the validity of our model, finite element simulations of the uniaxial compression tests on nickel micropillars are performed. Our simulations produce clearly visible strain bursts during the plastic flow and the produced intermittent flows are comparable with the experimental observations. For the bulk crystal, a series of strain bursts is identified in the course of plastic flow, despite an apparently smooth stress–strain response. We also show that the intermittent flow is intensified in the micrometer-scale due to both increasing numbers of the successive strain bursts and increasing amplitude of the strain burst, when the specimen size decreases. Finally, we show that the occurrences of the strain bursts are always associated with negative values of the second-order work.     

A model of the chemical composition and pyrolysis kinetics of lignin

This study presents a novel approach for the chemical representation of lignin for modelling the reaction kinetics of lignin in lignocellulosic biomass. This methodology relies on the definition of dimeric pseudo-components containing phenolic functionalities, i.e., p-hydroxyphenyl, guaiacyl and syringyl groups, as measured in real biomass and native lignin through wet chemistry and spectroscopic techniques. The reactivities of the lignin pseudo-components are modelled through a series of lumped unidirectional reactions, whose product formation and reaction rate constants are optimised to replicate a comprehensive experimental dataset gathered from several works available in the literature. The new kinetic model contributes to the state-of-the-art by providing a more accurate depiction of the conversion rates, selectivity of char vs. volatiles, and aromatic composition in condensable products in line with the inherent reactivity of lignin functionalities and the empirical observations of lignin depolymerisation and thermal degradation at low (<1?K/s) and high heating rates (>50?K/s).     

An improved algorithm for the shallow water equations model reduction: Dynamic Mode Decomposition vs POD

We propose an improved framework for dynamic mode decomposition (DMD) of 2‐D flows for problems originating from meteorology when a large time step acts like a filter in obtaining the significant Koopman modes, therefore, the classic DMD method is not effective. This study is motivated by the need to further clarify the connection between Koopman modes and proper orthogonal decomposition (POD) dynamic modes. We apply DMD and POD to derive reduced order models (ROM) of the shallow water equations. Key innovations for the DMD‐based ROM introduced in this paper are the use of the Moore–Penrose pseudoinverse in the DMD computation that produced an accurate result and a novel selection method for the DMD modes and associated amplitudes and Ritz values. A quantitative comparison of the spatial modes computed from the two decompositions is performed, and a rigorous error analysis for the ROM models obtained is presented. Copyright © 2015 John Wiley & Sons, Ltd.     

Determining the permeability of organic solvents through PVC pipes using a direct SPME model

The permeability of aromatic hydrocarbons, i.e. BTEX and styrene, through PVC pipes was investigated using a 6-cm pipe-bottle model with direct solid-phase microextraction (SPME) sampling. It was found that an aromatic hydrocarbon with a large molecular size or low polarity may be less permeable through PVC pipes. In addition, the diffusion coefficients of BTEX and styrene in PVC pipes ranged from 4.87 to 7.64 × 10⁻⁸ cm²/s. According to the simulation results of a one-dimensional diffusion model, it is speculated that diffusion transport of benzene and toluene in PVC pipes may have non-Fickian behavior. The advantage of using the innovated test model is that SPME provides a nondestructive analytical means to monitor the concentrations of organic compounds in pipe-water. Therefore, the pipe-bottle model developed herein has potential applications in determining the resistance of polymeric pipes to permeation by solvents in the aqueous solution.     

Global Pathway Analysis: a hierarchical framework to understand complex chemical kinetics

An automated hierarchical framework, Global Pathway Analysis (GPA), is presented to understand complex chemical kinetics. The behaviour of the reacting system at macro level is bridged to the elementary reaction level by Global Pathways, which are the chemical pathways from an initial reactant species to a final product species. For each Global Pathway, its dominancy and effect on the system, such as those on the production or consumption of radicals, are quantified to understand its contribution to the system. Four examples are presented as demonstration: First, the classical second explosion limit of hydrogen is found to be resulted from the change of dominancy of a pressure-dependent Global Pathway, which consumes radical via H?+?O₂?+?M?=?HO₂?+?M reaction. Next, it is found that the negative temperature coefficient (NTC) regime of n-heptane is resulted from the competition between a low-temperature Global Pathway and a high-temperature Global Pathway. Third, a non-monotonic relation between autoignition delays and toluene ratio in toluene/n-decane mixture is analysed. This automated framework has been placed in public domain. Reduced kinetic models can be generated based on Global Pathways too. Finally, this methodology is demonstrated using DNS simulation results of the extinction and re-ignition of a turbulent non-premixed flame. The differences between simulation results are investigated using two different kinetics models via the analysis of global pathways.     

Orbits in a stochastic Goodwin–Lotka–Volterra model

This paper examines the cycling behavior of a deterministic and a stochastic version of the economic interpretation of the Lotka–Volterra model, the Goodwin model. We provide a characterization of orbits in the deterministic highly non-linear model. We then study a stochastic version, with Brownian noise introduced via a heterogeneous productivity factor. Existence conditions for a solution to the system are provided. We prove that the system produces cycles around a unique equilibrium point in finite time for general volatility levels, using stochastic Lyapunov techniques for recurrent domains. Numerical insights are provided.     

中国进口食品安全风险评估的统计学方法

近年来,随着对外贸易的快速发展和人民生活水平的不断提高,我国已经成为食品进口大国。运用科学的方法优化检验资源配置,强化对进口食品安全的风险管理,是一个关系到人民福社的重大问题。国际上通行的做法是对不同种类的食品和检测项目的潜在风险进行评估,并根据评估结果制定有针对性的监督抽检计划,使得更多的检验资源可以投入到对高风险产品和项目的监管中去。我国在这方面的管理实践才刚刚起步,急需建立一套符合我国食品进口自身特点和管理需求的风险评价模型和相应的估计方法。本文借鉴了其它国家的相关做法,并结合我国进口食品的管理需求和历史检测数据的特点,制定了一套完整的风险评价和估计方法。     

A revised worm‐like chain model for elasticity of polypeptide chains

The elasticity of polypeptide chains is usually characterized by the worm‐like chain model that was proposed first to describe the elasticity of double‐stranded DNA. However, the molecular dynamics simulation data on the elasticity of the polypeptide chains are deviated significantly away from the theoretical data obtained based on the worm‐like chain model. Here, we provide a revised worm‐like chain model by considering entropic, enthalpic, and hydrophobic effects and the effect of the compressing force applied to the polypeptide chains. The theoretical data obtained based on the revised model are in good agreement with the molecular dynamics simulation data. Additionally, we reveal that, besides the positive‐force regime in the elasticity of polypeptide chains, the negative‐force regime also plays important roles in the biological functions of proteins. © 2017 Wiley Periodicals, Inc. J. Polym. Sci., Part B: Polym. Phys. 2018 , 56, 297–307