Macromolecular Theory and Simulations最新文献_第2页

Optimizing Solvent Systems for Effective Lutein Solvation: A Molecular Dynamics Approach Using 2-Methyl Tetrahydrofuran, Deep Eutectic Solvent, Microemulsion, and Hexane 优化叶黄素有效溶剂体系：使用2-甲基四氢呋喃、深共晶溶剂、微乳液和己烷的分子动力学方法

IF 1.6 4区工程技术

Macromolecular Theory and Simulations Pub Date : 2025-05-14 DOI: 10.1002/mats.202500016

Ayush S. Gulhane, Rontu Das, Navnath T. Hatvate, Debashis Kundu

{"title":"Optimizing Solvent Systems for Effective Lutein Solvation: A Molecular Dynamics Approach Using 2-Methyl Tetrahydrofuran, Deep Eutectic Solvent, Microemulsion, and Hexane","authors":"Ayush S. Gulhane, Rontu Das, Navnath T. Hatvate, Debashis Kundu","doi":"10.1002/mats.202500016","DOIUrl":"https://doi.org/10.1002/mats.202500016","url":null,"abstract":"The critical importance of solvent selection in lutein solvation lies in its significant commercial value and health benefits. This study employs molecular dynamics (MD) simulations to elucidate the atomic-level interactions of lutein with 2-methyl tetrahydrofuran (2-MeTHF), a microemulsion system (Tween 80: n-propanol: isoamyl acetate: water), a deep eutectic solvent (DES) (choline chloride: glucose, 1:3 molar ratio), and hexane. This study addresses the gap in atomic-scale understanding of lutein-solvent interactions by providing a comparative analysis. MD simulations offer comprehensive insights into structural properties, such as radial distribution functions (RDF), hydrogen bonding (H-bonding) dynamics, and transport properties like mean square displacement (MSD) within these solvent systems. The analysis reveals that DES exhibits the highest suitability for lutein solvation among the solvents studied, suggesting its potential to enhance extraction efficiency while significantly reducing environmental impact, which is validated by experimental literature. These findings contribute to developing more efficient, sustainable, and environmentally friendly extraction techniques for lutein and similar bioactive compounds, potentially benefiting the extraction of other xanthophylls and structurally related molecules.","PeriodicalId":18157,"journal":{"name":"Macromolecular Theory and Simulations","volume":"34 5","pages":""},"PeriodicalIF":1.6,"publicationDate":"2025-05-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145101222","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Numerical Simulation of Mixing Enhancement in a Single Screw Extruder by Different Internal Baffles 不同内挡板对单螺杆挤出机混合增强的数值模拟

IF 1.8 4区工程技术

Macromolecular Theory and Simulations Pub Date : 2025-05-12 DOI: 10.1002/mats.202500009

Huiwen Yu, Yuanyao Wang, Lingcao Tan, Jiarong Huang, Baiping Xu

{"title":"Numerical Simulation of Mixing Enhancement in a Single Screw Extruder by Different Internal Baffles","authors":"Huiwen Yu, Yuanyao Wang, Lingcao Tan, Jiarong Huang, Baiping Xu","doi":"10.1002/mats.202500009","DOIUrl":"https://doi.org/10.1002/mats.202500009","url":null,"abstract":"The metering section of an industrial-scale single screw extruder is modeled, and two kinds of discontinuous baffles, three rows of plate baffles, and two types of plow-shaped baffles, arranged in staggered or parallel ways, are proposed to improve the distributive and dispersive mixing. Considering the narrow gap between the screw and barrel, the finite element method along with the mesh superposition technique is applied to solve fully 3D isothermal flow fields where the fluid is assumed to obey the Carreau constitutive model. The computation codes are successfully developed to achieve particle tracking using the fourth-order Runge–Kutta scheme. Distributive mixing is evaluated in terms of the evolution of tracer particles and Poincaré sections. Dispersive mixing is then examined in terms of shear rates, mixing index, distribution probability function of mixing index, and its integral function for particles tracking with time. For the same pressure drop and the same screw rotating speed, when compared to the conventional single screw, the numerical simulation results showed that the screw with staggered plow-shaped baffles achieved better distributive mixing with the output nearly unchanged while three rows of plate baffles significantly enhanced both distributive and dispersive mixing at the cost of output reduction by 13.2%.","PeriodicalId":18157,"journal":{"name":"Macromolecular Theory and Simulations","volume":"34 4","pages":""},"PeriodicalIF":1.8,"publicationDate":"2025-05-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/mats.202500009","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144672816","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Efficient Computation of Single-Chain Partition Functions in Field-Theoretic Simulations of Polymers With Nested Tree-Like Topologies 嵌套树状拓扑聚合物场理论模拟中单链配分函数的高效计算

IF 1.8 4区工程技术

Macromolecular Theory and Simulations Pub Date : 2025-05-12 DOI: 10.1002/mats.202500023

Charles Li, Kris T. Delaney, M. Scott Shell, Glenn H. Fredrickson

{"title":"Efficient Computation of Single-Chain Partition Functions in Field-Theoretic Simulations of Polymers With Nested Tree-Like Topologies","authors":"Charles Li, Kris T. Delaney, M. Scott Shell, Glenn H. Fredrickson","doi":"10.1002/mats.202500023","DOIUrl":"https://doi.org/10.1002/mats.202500023","url":null,"abstract":"A general algorithm is introduced to compute single-chain partition functions in field-theoretic simulations of polymers with nested tree-like topologies, including self-consistent field theory simulations that invoke the mean-field approximation. The algorithm is an extension of a method used in a number of recent studies on the phase behavior of bottlebrush block copolymers. In those studies, the computational cost of computing single-chain partition functions is reduced by aggregating the statistical weight of degenerate side arms. By extending this method to chains with arbitrary degrees of branching, the computational cost is reduced to scale with the total length of unique segments in the chain instead of the total length/mass of the entire chain. The method is first validated on a model dendrimer system by comparing results to coarse-grained molecular dynamics simulations and also demonstrate its advantage over more conventional approaches to compute single-chain partition functions. The algorithm is subsequently used to analyze the phase behavior of a molecularly informed field-theoretic model of poly(butyl acrylate)-graft-poly(dodecyl acrylate) (pBA-graft-pDDA) copolymers in a dodecane solvent. The methodology can help advance field-theoretic investigations of branched polymers by leveraging degeneracy in the chain to reduce computational cost and avoid the need to develop architecture-specific algorithms.","PeriodicalId":18157,"journal":{"name":"Macromolecular Theory and Simulations","volume":"34 4","pages":""},"PeriodicalIF":1.8,"publicationDate":"2025-05-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144672809","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Determination of the Kinetic Parameters of Condensed Phase Reactions Using Chebyshev Series Expansion 用切比雪夫级数展开测定凝聚相反应的动力学参数

IF 1.8 4区工程技术

Macromolecular Theory and Simulations Pub Date : 2025-04-08 DOI: 10.1002/mats.202500001

Alireza Aghili, Amir Hossein Haghighi, Amir Hossein Shabani

{"title":"Determination of the Kinetic Parameters of Condensed Phase Reactions Using Chebyshev Series Expansion","authors":"Alireza Aghili, Amir Hossein Haghighi, Amir Hossein Shabani","doi":"10.1002/mats.202500001","DOIUrl":"https://doi.org/10.1002/mats.202500001","url":null,"abstract":"In the investigation of condensed phase reactions, obtaining kinetic parameters is vital for understanding reaction behavior and optimizing conditions. To achieve this, differential methods have been devised, yet due to the instability of calculating instantaneous reaction rates through numerical differentiation, they have been less commonly utilized. In this study, the extraction of smooth reaction rate curves from highly noisy experimental data via the Chebyshev series expansion (CSE) approach is explained. Furthermore, a novel combined kinetic analysis is developed to determine reaction kinetic parameters utilizing the Chebyshev series expansion. By employing the new method, kinetic parameters can be accurately deduced by performing multiple linear regression analysis on kinetic data generated from reactions. The CSE has consistently exhibited exceptional accuracy in approximating the conversion function. The primary advantage of the new method lies in its ability to accurately determine unique values for kinetic parameters, including activation energy, pre-exponential factor, and conversion function, without prior knowledge of the reaction mechanism. The new method has been validated using kinetic data from a simulated reaction and poly(methyl methacrylate) thermal degradation. To facilitate readers in applying the new methods to various kinetic data, the GNU Octave/MATLAB codes have been made publicly available.","PeriodicalId":18157,"journal":{"name":"Macromolecular Theory and Simulations","volume":"34 3","pages":""},"PeriodicalIF":1.8,"publicationDate":"2025-04-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144091280","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Computational Modeling of the Continuous Separation of a Molten Polymer Mixture in a Centrifugal Field 熔融聚合物混合物在离心场中连续分离的计算模型

IF 1.8 4区工程技术

Macromolecular Theory and Simulations Pub Date : 2025-03-26 DOI: 10.1002/mats.202400109

V. Medvid, H. Steiner, C. Irrenfried, M. Feuchter, G. Brenn

{"title":"Computational Modeling of the Continuous Separation of a Molten Polymer Mixture in a Centrifugal Field","authors":"V. Medvid, H. Steiner, C. Irrenfried, M. Feuchter, G. Brenn","doi":"10.1002/mats.202400109","DOIUrl":"https://doi.org/10.1002/mats.202400109","url":null,"abstract":"A technique for separating molten polymer blends is investigated computationally. The device includes a rotating cylinder, separating the mixture components with different densities by the centrifugal force. Molten LDPE (Low-Density Poly(Ethylene)) and PET (Poly(Ethylene) Terephthalate) mixtures are investigated. The computational modeling is intended to evaluate the feasibility of such a technique at the time and length scales studied. A dispersed mixture model accounts for the immiscibility of the mixture components. The CFD simulations provide the field distributions of the flow field variables and of the mixture component fractions. The outlet composition and separation efficiency in the steady-state process, and the different process parameter influences on the process result, are studied. The polymer system at hand represents blends of postconsumer plastics. The study can therefore contribute to the development of a novel method for plastic waste recycling. With continuous feed and extraction of the polymer streams, the process can be automated.","PeriodicalId":18157,"journal":{"name":"Macromolecular Theory and Simulations","volume":"34 3","pages":""},"PeriodicalIF":1.8,"publicationDate":"2025-03-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/mats.202400109","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144091665","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Quantified Phase Diagram of PCL/PDO Using the Cole–Cole Plot Analysis 利用Cole-Cole图分析定量PCL/PDO相图

IF 1.8 4区工程技术

Macromolecular Theory and Simulations Pub Date : 2025-03-26 DOI: 10.1002/mats.202500011

Hwan Woo Choi, Sung Jun Lee, Ye Jin Son, Zheng Min Huang, Young Seok Song

引用次数: 0

Reevaluating Analytical Approximations of Fick's Second Law: A Computational Perspective 重新评价菲克第二定律的解析近似：一个计算的视角

IF 1.8 4区工程技术

Macromolecular Theory and Simulations Pub Date : 2025-03-25 DOI: 10.1002/mats.202400101

Pan Wang, Tian-Tian Li, Sandrine Hoppe, Guo-Hua Hu, Fen-Er Chen

引用次数: 0

Modeling of Roll Coating Phenomena of Magnetohydrodynamic Hybrid Nanomaterial Polymer Under Lubrication Theory 润滑理论下磁流体动力混合纳米材料聚合物滚涂现象建模

IF 1.8 4区工程技术

Macromolecular Theory and Simulations Pub Date : 2025-03-22 DOI: 10.1002/mats.202500013

S. Khaliq, Y. Abbas, Z. Abbas, Wafa F. Alfwzan, Khadijah M. Abualnaja

{"title":"Modeling of Roll Coating Phenomena of Magnetohydrodynamic Hybrid Nanomaterial Polymer Under Lubrication Theory","authors":"S. Khaliq, Y. Abbas, Z. Abbas, Wafa F. Alfwzan, Khadijah M. Abualnaja","doi":"10.1002/mats.202500013","DOIUrl":"https://doi.org/10.1002/mats.202500013","url":null,"abstract":"Coating techniques are broadly used in the production of sticky tapes, plastic films, books, wallpapers and magazines, adhesive tapes as well as the textiles and metals preservation, packaging, materials protection and X-ray films. The modeling of roll-over web coating technique is investigated to report the magneto-hydrodynamic (MHD) viscous hybrid nanofluid impact on the final coating thickness. In the coating industry, the application of nanomaterial over the sheet/substrate has better non-Newtonian like rheological features as opposed to the ordinary fluid. The dimensionless governing equations are reduced using lubrication approximation theory (LAT) and the exact solutions for velocity and pressure gradient are acquired. To find the flow rate, coating thickness and other mechanical quantities, numerical technique is utilized. The graphs and tables briefly study the impacts of hybrid nanomaterial volume fraction and Hartmann number on the flow and engineering quantities in detail. Hybrid nanomaterial volume fraction under MHD results in higher shear stress and pressure profile, which triggers decline in coating thickness, which may help in achieving efficient coating process and protecting the substrate life.","PeriodicalId":18157,"journal":{"name":"Macromolecular Theory and Simulations","volume":"34 3","pages":""},"PeriodicalIF":1.8,"publicationDate":"2025-03-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144091605","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Non-Isothermal Analysis of the Blade Coating Using Bingham Plastic Fluid with Slip Effects 带滑移效应的Bingham塑性流体叶片涂层的非等温分析

IF 1.8 4区工程技术

Macromolecular Theory and Simulations Pub Date : 2025-03-19 DOI: 10.1002/mats.202500012

Muhammad Asif Javed, Muhammad Ahsan Ishtiaq, Abuzar Ghaffari, Hafiz Muhammad Atif, Wafa F. Alfwzan, Emad E. Mahmoud

{"title":"Non-Isothermal Analysis of the Blade Coating Using Bingham Plastic Fluid with Slip Effects","authors":"Muhammad Asif Javed, Muhammad Ahsan Ishtiaq, Abuzar Ghaffari, Hafiz Muhammad Atif, Wafa F. Alfwzan, Emad E. Mahmoud","doi":"10.1002/mats.202500012","DOIUrl":"https://doi.org/10.1002/mats.202500012","url":null,"abstract":"Blade coating is a process in which a fluid is applied to a surface using a fixed blade, offering economic benefits over other coating techniques. It is commonly employed in paper production, information preservation, and the manufacturing of photographic films and magnetic storage devices. This article explores the non-isothermal blade coating process using the Bingham plastic fluid model with non-linear slip effects. The 2D incompressible flow in the blade coating process is modeled with conjunction of the continuity, momentum, and energy equations. The modeled flow equations are converted into the dimensionless using dimensionless variables and parameters. The simplified non-linear differential equations are solved numerically using boundary value problem fourth order collocation (bvp4c) method. This work explores how changes in physical parameters affect flow characteristics and mechanical properties of the blade coating process are investigated with the help of various graphs and tables. It is observed that the pressure and velocity of the molten polymer increase with increasing the values of the Bingham plastic parameter. It is also observed, when the value of the slip parameter is (<math>\u0000 <semantics>\u0000 <mrow>\u0000 <mi>γ</mi>\u0000 <mo>=</mo>\u0000 <mn>0.8</mn>\u0000 <mo>)</mo>\u0000 <mo>,</mo>\u0000 </mrow>\u0000 <annotation>$gamma = 0.8),$</annotation>\u0000 </semantics></math> the coating thickness increased by 41.6279% (for plane coater) and 53.4030% (for exponential coater), and blade load force decreased by 14.2272% (for plane coater) and 15.0107% (for exponential coater) form the Newtonian values.","PeriodicalId":18157,"journal":{"name":"Macromolecular Theory and Simulations","volume":"34 3","pages":""},"PeriodicalIF":1.8,"publicationDate":"2025-03-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144091802","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Front Cover: Macromol. Theory Simul. 2/2025 封面：Macromol。理论模拟，2/2025

IF 1.8 4区工程技术

Macromolecular Theory and Simulations Pub Date : 2025-03-17 DOI: 10.1002/mats.202570003

引用次数: 0