Optimal scheduling of single stage batch plants with direct heat integration

This paper addresses the multi-objective optimization problem arising in the operation of heat integrated batch plants, where makespan and utility consumption are the two conflicting objectives. A new continuous-time MILP formulation with general precedence variables is proposed to simultaneously handle decisions related to timing, product sequencing, heat exchanger matches (selected from a two-stage superstructure) and their heat loads. It features a complex set of timing constraints to synchronize heating and cooling tasks, derived from Generalized Disjunctive Programming. Through the solution of an industrial case study from a vegetable oil refinery, we show that major savings in utilities can be achieved while generating the set of Pareto optimal solutions through the ɛ-constraint method.     

Methods and Applications of In Silico Aptamer Design and Modeling

Aptamers are nucleic acid analogues of antibodies with high affinity to different targets, such as cells, viruses, proteins, inorganic materials, and coenzymes. Empirical approaches allow the design of in vitro aptamers that bind particularly to a target molecule with high affinity and selectivity. Theoretical methods allow significant expansion of the possibilities of aptamer design. In this study, we review theoretical and joint theoretical-experimental studies dedicated to aptamer design and modeling. We consider aptamers with different targets, such as proteins, antibiotics, organophosphates, nucleobases, amino acids, and drugs. During nucleic acid modeling and in silico design, a full set of in silico methods can be applied, such as docking, molecular dynamics (MD), and statistical analysis. The typical modeling workflow starts with structure prediction. Then, docking of target and aptamer is performed. Next, MD simulations are performed, which allows for an evaluation of the stability of aptamer/ligand complexes and determination of the binding energies with higher accuracy. Then, aptamer/ligand interactions are analyzed, and mutations of studied aptamers made. Subsequently, the whole procedure of molecular modeling can be reiterated. Thus, the interactions between aptamers and their ligands are complex and difficult to understand using only experimental approaches. Docking and MD are irreplaceable when aptamers are studied in silico.     

平面结构冗余并联机构的误差敏感度分析

针对一种含闭环支链的平面结构冗余并联机构进行误差敏感度分析。分析了该机构的逆运动学和正运动学。基于矩阵法建立了机构的误差模型，并通过反解、正解结合的方法对该误差模型进行了验证。基于误差模型，得到了评价机构误差敏感度的指标，绘制了各指标在工作空间内的等值线图。基于误差敏感度指标，定义了低误差敏感性工作空间，绘制了低误差敏感性工作空间在工作空间中的分布图。与平面3-RRR并联机构进行了误差敏感度对比分析。结果表明，该机构的低误差敏感性工作空间占比较大，同时可以通过调节其冗余支链不断扩大低误差敏感性工作空间，使机构在大范围空间中保持低误差敏感性。     

Computational Analysis of the Solid-State and Solvation Properties of Carbamazepine in Relation to its Polymorphism

The solvent-dependent polymorphism of the active pharmaceutical ingredient (API) carbamazepine is interpreted from calculations of the solid-state and API-solvent intermolecular interactions. These simulations suggested that apolar solute-solute interactions could be disrupted by apolar solvents. In contrast, the polar solute-solute interactions were found to be easily disrupted by polar and protic solvents. This is consistent with experimental observations that the crystallization of the metastable form II is more dominant in apolar solvents. The Mercury program remains the gold standard in terms of usability; however, further expansion into more complex simulation techniques could make this package of even greater use in pharmaceutical manufacturing workflows.     

Static stress analysis of carbon nano-tube reinforced composite (CNTRC) cylinder under non-axisymmetric thermo-mechanical loads and uniform electro-magnetic fields

Static stresses analysis of carbon nano-tube reinforced composite (CNTRC) cylinder made of poly-vinylidene fluoride (PVDF) is investigated in this study. Non-axisymmetric thermo-mechanical loads are applied on cylinder in presence of uniform longitudinal magnetic field and radial electric field. The surrounded elastic medium is modeled by Pasternak foundation because of its advantages to the Winkler type. Distribution of radial, circumferential and effective stresses, temperature field and electric displacements in CNTRC cylinder are determined based on Mori–Tanaka theory. The detailed parametric study is conducted, focusing on the remarkable effects of magnetic field intensity, elastic medium, angle orientation and volume fraction of carbon nano-tubes (CNTs) on distribution of effective stress. Results demonstrated that fatigue life of CNTRC cylinder will be significantly dependent on magnetic intensity, angle orientation and volume fraction of CNTs. Results of this research can be used for optimum design of thick-walled cylinders under multi-physical fields.     

Hygrothermal deformation of orthotropic nanoplates based on the state-space concept

This paper deals with the investigation of the effect of hygrothermal conditions on the bending of nanoplates using Levy type solution model employing the state-space concept. The nanoplates are assumed to be subjected to a hygrothermal environment. The two-unknown function plate theory is used to derive the governing differential equations on the basis of Eringen's nonlocal elasticity theory. The governing equations contain the small scale effect as well as hygrothermal and mechanical effects. These equations are converted into a set of first-order linear ordinary differential equations with constant coefficients. Analytical solution of bending response for nanoplates under combinations of simply supported, clamped and free boundary conditions is obtained. Comparison of the results with those being in the open literature is made. The influences played by small scale parameter, temperature rise, the degree of moisture concentration, boundary conditions, plate aspect ratio and side-to-thickness ratio are studied.     

RF磁控溅射制备钛酸锶钡BST纳米薄膜

钛酸锶钡(BST)薄膜作为一种高K介质材料在微电子和微机电系统等领域具有广阔的应用前景,人们已对BST薄膜的制备工艺技术和介电性能进行了大量的研究。BST纳米薄膜的制备工艺直接影响和决定着薄膜的介电性能(介电常数、漏电流密度、介电强度等)。对RF磁控反应溅射制备BST纳米薄膜的工艺技术进行了综述。从溅射靶的制备、溅射工艺参数的优化、热处理、薄膜组分的控制,及制备工艺对介电性能的影响等方面,对现有研究成果进行了较全面的总结。     

MD膜驱剂的粘土稳定性研究Ⅰ.静态试验

粘土的膨胀和分散是引起地层伤害的两个重要因素。通过测定Zeta电位、XRD、悬浮液透光率、FT-IR考察了MD膜驱剂（MDFFA）对粘土稳定性的作用。结果表明，MDFFA的浓度低于0．3 mmol／g（以蒙脱土质量计）时，蒙脱土悬浮液Zeta电位的提高是由于膜驱剂分子的吸附改变了蒙脱土的层电荷；高于此浓度时，Zeta电位进一步提高是由于双电层的压缩。随着MDFFA浓度的增大，蒙脱土的完全膨胀层向部分膨胀层转化，并且经水冲洗、浸泡后，其XRD谱峰位置变化不大。较高浓度的MDFFA，能有效地抑制蒙脱土的分散，且不会形成对地层有害的絮凝体。MDFFA使蒙脱土层间水的含量明显降低。     

胡状集北部沙一下段盐岩沉积与油气分布规律研究

运用层序地层学的方法,利用地震岩性反演手段,对东濮凹陷胡状集北部沙一下段盐岩透镜体形成古环境、盐湖层序结构模式以及盐岩透镜体所在区域油气分布规律进行了研究.结果认为：岩性透镜体是湖泊中心或斜坡带底部发育的盐类扇体,其盐间薄层白云岩、泥质白云岩和砂岩为有利的勘探目标;对研究区寻找隐蔽油气圈闭具有重要的指导意义.