Product design – Molecules,devices, functional products,and formulated products

Chemical product design is a multidisciplinary and diverse subject. This article provides an overview of product design while focusing on product conceptualization. Four product types are considered – molecular products, formulated products, devices and functional products. For molecular products, computer-aided design tools are used to predict the physicochemical properties of single molecules and blends. For formulated products, an integrated experiment-modeling approach is used to generate the formula with the specified product attributes. For devices and functional products, conceptual product design is carried out by modeling the product based on thermodynamics, kinetics and transport processes, by performing experiments, and by decision making based on rule-based methods The results are product specifications in terms of the type of ingredients, composition, and the structure, form, shape or configuration of the product.     

Learning surrogate models for simulation‐based optimization

A central problem in modeling, namely that of learning an algebraic model from data obtained from simulations or experiments is addressed. A methodology that uses a small number of simulations or experiments to learn models that are as accurate and as simple as possible is proposed. The approach begins by building a low‐complexity surrogate model. The model is built using a best subset technique that leverages an integer programming formulation to allow for the efficient consideration of a large number of possible functional components in the model. The model is then improved systematically through the use of derivative‐free optimization solvers to adaptively sample new simulation or experimental points. Automated learning of algebraic models for optimization (ALAMO), the computational implementation of the proposed methodology, along with examples and extensive computational comparisons between ALAMO and a variety of machine learning techniques, including Latin hypercube sampling, simple least‐squares regression, and the lasso is described. © 2014 American Institute of Chemical Engineers AIChE J, 60: 2211–2227, 2014     

Use of laboratory robotics for gel permeation chromatography sample preparation: Automation of high-temperature polymer dissolution

Manual preparation of polymer samples for molecular weight characterization by solution methods such as gel permeation chromatography (GPC) is a time-consuming, labor-intensive, and redundant task. Preparation of samples for high-temperature GPC characterization further complicates the procedure. A typical manual high-temperature sample preparation exposes the analyst to both hot surfaces and solvent vapors. An automated system to prepare samples for high temperature GPC analysis has been developed. The system is based on a Zymark laboratory robotic system, and custom hardware peripherals developed at The Dow Chemical Company. The automated procedure performs all the steps required to prepare samples for high-temperature GPC analysis, including the hot steps. The samples were analyzed using the Waters 150-C GPC in combination with the differential refractive index (DRI) and low-angle laser light scattering (LALLS) detectors to demonstrate the reproducibility and reliability of the automated procedure. The system hardware, software options, and performance are presented in this paper. © 1997 John Wiley & Sons, Inc. J Appl Polym Sci 64: 1613–1623, 1997     

基于模型的化工产品设计方法——综述与展望

近年来,化学工业的重点持续向亟需大宗化学品及高附加值化工产品的生产转化。这些化工产品的开发不仅需要相应的产品筛选与设计方法,同时需要对其可持续的生产过程、经济效益以及环境影响加以考虑。因此,化工产品的开发是一个系统性的多尺度问题。本文对基于模型的化工产品设计方法进行了综述与展望。基于模型的化工产品设计可以对大量可能的设计结果进行快速的虚拟筛选,从而大大降低实验成本。然而,对于不同的产品类型,准确的模型、数据以及规则方法通常难以获取,从而限制了基于模型方法的大规模应用。另外,产品开发的多尺度、跨学科特性也使得产品设计问题变得非常复杂。因此,为获得创新的设计结果,能够降低产品设计问题复杂度的系统性的建模方法的开发已成为近年来的研究热点。本文综述了近年来化工产品设计方法及应用的研究热点问题,对基于实验、经验规则、数学模型等方法的产品设计模型与相关软件开发进行了系统的回顾,对化工产品设计未来的挑战与机遇进行了讨论。     

基于产品平台的石墨产品分类研究

石墨作为重要的基础原材料和战略矿物资源,应用广泛,产品种类繁多。本文引用离散型工业中"产品平台"的概念与思想,对石墨产品进行纵向分类。将石墨产品中的"材料级石墨产品"替代离散型工业中"产品平台"的概念,并以提纯、细化、改性为技术主导方向对材料级石墨产品进行了系统分析与分类,为石墨产业链的延伸与优化提供依据。     

纺丝生产现场全过程智能自动一体化系统的应用

阐述了智能自动化系统在纺丝生产现场的应用对生产过程的影响,实现全过程自动化运行后,现场操作人员减少,人力成本降低。通过对各个流程环节进行管控,外观丝饼油污、夹结丝、碰毛、成型不良、破筒等降级数量明显减少,降等率由1.51%降低至0.43%,产品降级率大幅降低,整体产品质量稳定,客户满意度上升。     

High-throughput experimentation techniques for the preparation and testing of supported precious metal catalysts in liquid-phase hydrogenation

Miniaturisation and parallelisation are fundamental strategies to enable the productivity improvements achievable by high-throughput experimentation (HTE). This paper reports how the approach has been used to allow robotic preparation of supported precious metal catalysts and parallel techniques for subsequent reaction testing. It will be shown how HTE can shorten catalyst development times through increased productivity, as well as enabling a greater diversity space to be explored than would otherwise occur. This revised version was published online in June 2006 with corrections to the Cover Date.     

PLC在油管举升机上的应用

利用PLC自动完成预先设定的程序,对油管举升机的一系列运动过程进行控制,减少人员参与设备的操作．降低劳动强度,消除安全隐患。     

自动闭口闪点仪使用影响因素分析及改进

介绍FP565G2全自动TAG闭口闪点测试仪的工作原理及测定方法,通过使用FP56 5G2自动闭口闪点仪对已知闭口闪点的样品进行测定,分析自动闪点仪使用的影响因素并对操作进行改进。将FP565G2测定结果与现行闭口闪点的国家标准GB/T261的测试结果进行比较,FP565G2自动闭口闪点仪重复性要求和精确度要求都在标准方法允许的误差范围内。     

Piloting the Membranolytic Activities of Peptides with a Self‐organizing Map

Antimicrobial peptides (AMPs) show remarkable selectivity toward lipid membranes and possess promising antibiotic potential. Their modes of action are diverse and not fully understood, and innovative peptide design strategies are needed to generate AMPs with improved properties. We present a de novo peptide design approach that resulted in new AMPs possessing low‐nanomolar membranolytic activities. Thermal analysis revealed an entropy‐driven mechanism of action. The study demonstrates sustained potential of advanced computational methods for designing peptides with the desired activity.