Generic mathematical programming formulation and solution for computer-aided molecular design

This short communication presents a generic mathematical programming formulation for computer-aided molecular design (CAMD). A given CAMD problem, based on target properties, is formulated as a mixed integer linear/non-linear program (MILP/MINLP). The mathematical programming model presented here, which is formulated as an MILP/MINLP problem, considers first-order and second-order molecular groups for molecular structure representation and property estimation. It is shown that various CAMD problems can be formulated and solved through this model.     

Simultaneous synthesis of a heat exchanger network with multiple utilities using utility substages

Heat exchanger network synthesis (HENS) has progressed by using mathematical programming-based simultaneous methodology. Although various considerations such as non-isothermal mixing and bypass streams are applied to consider real world alternatives in modeling phase, many challenges are faced because of its properties within non-convex mixed-integer nonlinear programming (MINLP). We propose a modified superstructure, which contains a utility substage for use in considering multiple utilities in a simultaneous MINLP model. To improve model size and convergence, fixed utility locations according to temperature and series connections between utilities are suggested. The numbers of constraints, discrete, and continuous variables show that overall model size decreases compared with previous research. Thus, it is possible to expand the feasible search area for reaching the nearest global solution. The model's effectiveness and applications are exemplified by several literature problems, where it is used to deduce a network superior to that of any other reported methodology.     

Synthesis of Rice Processing Plants. I. Development of Simplified Models

This article, the first of three articles on the synthesis of rice processing plants, focuses on the development of simplified mathematical models necessary for use in optimizing rice processing plants. The second concentrates on the optimal synthesis of a rice plant and the third on the sensitivity of the optimization to uncertainty in model parameters. Existing models for rice processing unit operations are not suitable for flowsheet optimization and new models need to be developed to overcome numerical difficulties that occur in optimization applications, specifically in mixed integer nonlinear programming (MINLP) applications. Simplified models of the drying, cooling, and tempering units are developed. In addition head rice yield models, used as a quality indicator, energy consumption, and economic models were also developed. Naturally, the new models exhibit some mismatch with respect to the existing models from which they were developed. However, a sensitivity analysis, presented in Part III, has shown that the optimal flowsheet structure was not sensitive to a lack of fit between the simplified and complex models. The simplified models were found adequate to be appropriate for use at the synthesis stage.     

Optimal biocompatible solvent design for a two-stage extractive fermentation process with cell recycling

In this study, crisp and fuzzy multiple-goal optimization approaches are respectively introduced to design an optimal biocompatible solvent to a two-stage extractive fermentation with cell recycling for ethanol production. When designing a biocompatible solvent for the extractive fermentation process, many issues, such as extractive efficiency, conversion, amount of solvent utilized and so on, have to be considered. An interactive multiple-goal design procedure is introduced to determine a trade-off result in order to satisfy such contradicted goals. Both approaches could be iterated to solve the interactive multiple-goal design problem in order to yield a trade-off result. However, the crisp optimization design is a tedious task that requires the designer to provide various pairs of the upper bounds for the design problem to obtain the corresponding solution. The fuzzy optimization approach is able to be trade-off several goals simultaneously and to yield the overall satisfactory grade for the product/process design problem.     

Partial constraint satisfaction approaches for optimal operation of a hydropower system

Optimal operation models for a hydropower system using partial constraint satisfaction (PCS) approaches are proposed and developed in this study. The models use mixed integer nonlinear programming (MINLP) formulations with binary variables. The models also integrate a turbine unit commitment formulation along with water quality constraints used for evaluation of reservoir downstream water quality impairment. New PCS-based models for hydropower optimization formulations are developed using binary and continuous evaluator functions to maximize the constraint satisfaction. The models are applied to a real-life hydropower reservoir system in Brazil. Genetic Algorithms (GAs) are used to solve the optimization formulations. Decision maker's preferences towards power production targets and water quality improvements are incorporated using partial satisfaction constraints to obtain compromise operating rules for a multi-objective reservoir operation problem dominated by conflicting goals of energy production, water quality and consumptive water uses.     

Optimal design of catalytic distillation columns: A case study on synthesis of TAEE

The design of catalytic distillation (CD) columns is a challenging task because of the superposition of chemical reaction and distillation in one apparatus. In this work, a method to design a cost-optimal CD column for chemical systems with large number of components and chemical reactions is presented. The method is based on the following steps: (1) estimation of the number of theoretical stages and catalyst volume by the decomposition of the CD column into a sequence of chemical reactors and non-reactive distillation columns, (2) estimation of the column diameter and operating conditions using an equilibrium stage model, and (3) design of the column applying an optimisation algorithm and using a rigorous non-equilibrium stage model to represent the CD process. The method is applied to determine the optimal column configuration and operating conditions for the synthesis of tert-amyl ethyl ether from ethanol and isoamylenes. Eight components and four chemical reactions were selected to represent the chemical system in the simulations.     

Optimal design and operations of supply chain networks for water management in shale gas production: MILFP model and algorithms for the water‐energy nexus

The optimal design and operations of water supply chain networks for shale gas production is addressed. A mixed‐integer linear fractional programming (MILFP) model is developed with the objective to maximize profit per unit freshwater consumption, such that both economic performance and water‐use efficiency are optimized. The model simultaneously accounts for the design and operational decisions for freshwater source selection, multiple transportation modes, and water management options. Water management options include disposal, commercial centralized wastewater treatment, and onsite treatment (filtration, lime softening, thermal distillation). To globally optimize the resulting MILFP problem efficiently, three tailored solution algorithms are presented: a parametric approach, a reformulation‐linearization method, and a novel Branch‐and‐Bound and Charnes–Cooper transformation method. The proposed models and algorithms are illustrated through two case studies based on Marcellus shale play, in which onsite treatment shows its superiority in improving freshwater conservancy, maintaining a stable water flow, and reducing transportation burden. © 2014 American Institute of Chemical Engineers AIChE J, 61: 1184–1208, 2015     

多目的间歇过程短期排程的柔性研究

本文建立了一个多目的间歇过程短期排程柔性的模型，并开发了一个实用的计算程序求解此ＭＩＮＬＰ模型。通过例证研究说明，应用此模型进行短期排程可实现快速有效的间歇化工厂生产管理。     

双层过道布置问题的混合整数非线性规划模型及两阶段改进模拟退火算法

结合实际布局活动中,设施在多层空间布置的实际情况,提出了双层过道布置问题,并构建了该问题的混合整数非线性规划（MINLP）模型。针对问题特征,提出了一种改进模拟退火算法,通过采用两阶段改进策略,对退火过程及抽样过程进行改进。该算法以自适应搜索策略替代马氏链搜索长度,并引入记忆功能、回火操作以提高求解质量,通过设置双阈值来提高求解效率。应用所提算法对24个基准算例进行测试,并将其与原模拟退火算法和GUROBI精确方法作对比,验证了所提算法的有效性。     

Simultaneous heat exchanger network synthesis for direct and indirect heat transfer inside and between processes

Process plants are typically divided into different process parts having specific processing tasks with possibly different ownership. Heat integration between these processes can increase the energy- and economic efficiency for both the overall plant and the individual processes. In this paper we present a heat exchanger network synthesis MINLP-model that allows simultaneous heat integration directly between streams in the same process and both directly and indirectly between streams in different processes. The indirect heat transfer is accomplished by using intermediate streams. Two examples, one small explanatory one and one from the literature, are optimized. The results verify that the model works logically.