Macromolecular Theory and Simulations最新文献_第2页

Issue Information: Macromol. Theory Simul. 5/2026 发布信息：Macromol。理论模拟。5/2026

IF 1.8 4区工程技术

Macromolecular Theory and Simulations Pub Date : 2026-08-05 DOI: 10.1002/mats.70055

引用次数: 0

Molecular-Level Insights Into Solvent-Dependent Interactions Governing the Solubility of Polyhydroxyalkanoates 分子水平的见解溶剂型相互作用控制的溶解度聚羟基烷酸酯

IF 1.8 4区工程技术

Macromolecular Theory and Simulations Pub Date : 2026-08-05 DOI: 10.1002/mats.70054

Athira Maria John, Sneha Anna Sunny, Abdullah Yahya Abdullah Alzahrani, Samy F. Mahmoud, Dalia I Saleh, Renjith Thomas

{"title":"Molecular-Level Insights Into Solvent-Dependent Interactions Governing the Solubility of Polyhydroxyalkanoates","authors":"Athira Maria John, Sneha Anna Sunny, Abdullah Yahya Abdullah Alzahrani, Samy F. Mahmoud, Dalia I Saleh, Renjith Thomas","doi":"10.1002/mats.70054","DOIUrl":"https://doi.org/10.1002/mats.70054","url":null,"abstract":"<div>\u0000 \u0000 <p>Polyhydroxyalkanoates (PHA) are biodegradable alternatives to conventional plastics, as they can decompose without generating harmful residues, thereby addressing global plastic pollution. In this work, a molecular-level understanding of solvent-polymer interactions is achieved using Density Functional Theory (DFT). The molecules were optimized at the M06-2X/cc-pVDZ level, and the binding energies (−8.45 to −18.89 kcal/mol) confirm the thermodynamic stability of the complexes and are consistent with experimental solubility patterns. Non-Covalent Interaction (NCI) and Reduced Density Gradient (RDG) analyses demonstrate that the van der Waals interactions dominate with minor contributions from hydrogen bonding. Natural Bond Orbital (NBO) analysis highlights the donor-acceptor interactions with stabilization energies up to ∼17 kcal/mol, while Quantum Theory of Atoms in Molecules (QTAIM) suggests their predominantly closed-shell interactions. Frontier Molecular Orbital (FMO) and Molecular Electrostatic Potential (MESP) analyses further explain the charge transfer and key interaction sites. Thus, this study provides a molecular-level understanding of solvent-PHA interactions for the rational design of sustainable PHA-based materials.</p>\u0000 </div>","PeriodicalId":18157,"journal":{"name":"Macromolecular Theory and Simulations","volume":"35 5","pages":""},"PeriodicalIF":1.8,"publicationDate":"2026-08-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148696255","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

Measuring the Thermal Conductivity of a Resin During Cure 测量树脂在固化过程中的导热性

IF 1.8 4区工程技术

Macromolecular Theory and Simulations Pub Date : 2026-07-13 DOI: 10.1002/mats.70049

Claire Strasser, Fabia Beckstein, Doreen Rapp, Jürgen Hartmann

引用次数: 0

Measuring the Thermal Conductivity of a Resin During Cure 测量树脂在固化过程中的导热性

IF 1.8 4区工程技术

Macromolecular Theory and Simulations Pub Date : 2026-07-13 DOI: 10.1002/mats.70049

Claire Strasser, Fabia Beckstein, Doreen Rapp, Jürgen Hartmann

引用次数: 0

Theory of Elasticity for Short Single-Chain Macromolecules: Insights Beyond Langevin Function 短单链大分子的弹性理论：超越朗之万函数的见解

IF 1.8 4区工程技术

Macromolecular Theory and Simulations Pub Date : 2026-07-13 DOI: 10.1002/mats.70050

Tanmoy Lahiri, Amrendra Thakur

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引用次数: 0

Theory of Elasticity for Short Single-Chain Macromolecules: Insights Beyond Langevin Function 短单链大分子的弹性理论：超越朗之万函数的见解

IF 1.8 4区工程技术

Macromolecular Theory and Simulations Pub Date : 2026-07-13 DOI: 10.1002/mats.70050

Tanmoy Lahiri, Amrendra Thakur

{"title":"Theory of Elasticity for Short Single-Chain Macromolecules: Insights Beyond Langevin Function","authors":"Tanmoy Lahiri, Amrendra Thakur","doi":"10.1002/mats.70050","DOIUrl":"https://doi.org/10.1002/mats.70050","url":null,"abstract":"<div>\u0000 \u0000 <p>The statistical mechanics of short macromolecular stretching experiment with sophisticated techniques such as Atomic Force Microscopy (AFM) requires the knowledge of both fixed-extension Helmholtz ensemble and fixed-force Gibbs ensemble. However, theoretical frameworks are often found to be restricted to the latter ensemble since both remain valid for long macromolecules. For short chains, this theoretical leverage fails profoundly. Elastic response, which is crucial for AFM like experiments, is investigated here with emphasis on ensemble distinction and short single-chain macromolecule. In the fixed-force Gibbs ensemble, it is found that the elastic response is purely information-theoretic with elastic energy directly connected with the Kullback-Leibler divergence. Using this general result and prototypical Freely Jointed Chain (FJC) model, we are able to predict meaningful bounds on average microscopic work for non-equilibrium stretching. On the other hand, for fixed-extension Helmholtz ensemble, the elastic response is investigated by mapping the unbiased probability measures onto Irwin-Hall distribution. The results are in stark contrast when compared with the fixed-force Gibbs ensemble. It is found that chain morphology plays a significant role in describing the anomalies found in the behavior of elastic energy and average force. We restore the equivalence of both ensembles only in the thermodynamic limit.</p>\u0000 </div>","PeriodicalId":18157,"journal":{"name":"Macromolecular Theory and Simulations","volume":"35 4","pages":""},"PeriodicalIF":1.8,"publicationDate":"2026-07-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148467055","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

IF 1.6 4区工程技术

Macromolecular Theory and Simulations Pub Date : 2026-05-26

引用次数: 0

IF 1.6 4区工程技术

Macromolecular Theory and Simulations Pub Date : 2026-05-26

引用次数: 0

IF 1.6 4区工程技术

Macromolecular Theory and Simulations Pub Date : 2026-05-26

引用次数: 0

IF 1.6 4区工程技术

Macromolecular Theory and Simulations Pub Date : 2026-05-26

引用次数: 0