Macromolecular Theory and Simulations最新文献_第10页

Molecular Dynamics Simulation for Separation Performance of PDMS/Fluorosilane Membrane with Different Mass Ratios in Acetone–Water Mixture 不同质量比PDMS/氟硅烷膜在丙酮-水混合物中分离性能的分子动力学模拟

IF 1.4 4区工程技术

Macromolecular Theory and Simulations Pub Date : 2022-10-25 DOI: 10.1002/mats.202200057

Yunrui Lan, Weijin Song, Jincheng Wang

{"title":"Molecular Dynamics Simulation for Separation Performance of PDMS/Fluorosilane Membrane with Different Mass Ratios in Acetone–Water Mixture","authors":"Yunrui Lan, Weijin Song, Jincheng Wang","doi":"10.1002/mats.202200057","DOIUrl":"10.1002/mats.202200057","url":null,"abstract":"Polydimethylsiloxane (PDMS) membrane in suitable-fluorinated level have excellent pervaporation performance as well as antibiological contamination performance. The pervaporation membranes with different PDMS/fluorosilane mass ratios, the adsorption and dissolution behaviors of acetone molecules on the membrane surface, as well as the diffusion and permeation behaviors in the membranes are studied by all-atom molecular dynamics simulation (AAMDS). The results show that when the mass ratio of PDMS/fluorosilane is 100/20, the surface solubility of acetone is 11.711 (J cm−3)0.5, and the interfacial interaction is −16897.0415 kcal mol−1, both of which are the highest. The results of wide-angle X-ray diffraction (WAXD) showed that there are amorphous regions in the membranes suitable for acetone penetration. The maximum chain spacing of the PDMS/fluorosilane(100/20)_membranes is 10.8482 Å, and the free volume fraction (FFV) is 3.03%, both of which are the largest. The change rate of long-term mean square displacement (MSD) in PDMS/fluorosilane(100/20)_Membrane with time is 0.45269. The Young's modulus E, shear modulus G, volume modulus K, and Poisson's ratio ν of PDMS/fluorosilane(100/20)_Membrane are 0.3249, 0.4061, 0.0492 GPa and -0.5999, respectively. The elasticity of the membrane enhances the diffusion behavior of acetone molecules, and the self-diffusion coefficient of acetone in the membrane is 0.07545 Å2 ps−1.","PeriodicalId":18157,"journal":{"name":"Macromolecular Theory and Simulations","volume":null,"pages":null},"PeriodicalIF":1.4,"publicationDate":"2022-10-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"44395789","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

Linear Relationship between Mean-Square Radius of Gyration and Graph Diameter, and Its Application to Network Polymers 回转均方半径与图形直径的线性关系及其在网络聚合物中的应用

IF 1.4 4区工程技术

Macromolecular Theory and Simulations Pub Date : 2022-10-20 DOI: 10.1002/mats.202200055

Hidetaka Tobita

引用次数: 0

Mechanical and Damping Properties Analyses of Small Molecular Modifiers/Nitrile-Butadiene Rubber Composite: Molecular Dynamics Simulation 小分子改性剂/丁腈橡胶复合材料的力学和阻尼性能分析：分子动力学模拟

IF 1.4 4区工程技术

Macromolecular Theory and Simulations Pub Date : 2022-10-17 DOI: 10.1002/mats.202200051

Qi He, Zhao-Dong Xu, Yeshou Xu, Ying-Qing Guo, Xing-Huai Huang, Yao-Rong Dong, Abid Ali Shah

{"title":"Mechanical and Damping Properties Analyses of Small Molecular Modifiers/Nitrile-Butadiene Rubber Composite: Molecular Dynamics Simulation","authors":"Qi He, Zhao-Dong Xu, Yeshou Xu, Ying-Qing Guo, Xing-Huai Huang, Yao-Rong Dong, Abid Ali Shah","doi":"10.1002/mats.202200051","DOIUrl":"10.1002/mats.202200051","url":null,"abstract":"Nitrile-butadiene rubber (NBR) has been wildly applied in vibration control technology, it is usually mixed with organic small molecular modifiers and well vulcanized, which can greatly enhance the mechanical and damping properties of the material. This work aims to design the optimum blending ratio of hindered phenol A/B/NBR composite with the best damping property by means of molecular dynamics (MD) simulation, and investigate the mechanical performance from the molecular level. The shear deformation simulation is conducted on pure NBR models to study the impact of rubber crosslink degree (CD) on elasticity and plasticity of NBR. To research the damping mechanism of the material, detailed analyses of the micro molecular structure and reciprocating shear simulation are carried out on NBR composite models with different hindered phenol A/B ratio. The simulation results indicate a strong positive correlation between intermolecular H-bonds and loss factor η, and the NBR composite with hindered phenol A/B per hundred rubber (phr) 30/30 shows the best damping performance.","PeriodicalId":18157,"journal":{"name":"Macromolecular Theory and Simulations","volume":null,"pages":null},"PeriodicalIF":1.4,"publicationDate":"2022-10-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"46761218","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: 7

Numerical Characterization of Mixing in a Kneading Element Channel of Dual-Speed Corotating Non-Twin Screws Using Lagrangian Statistics Method 用拉格朗日统计方法对双速共转非双螺杆捏合元件通道中混合的数值表征

IF 1.4 4区工程技术

Macromolecular Theory and Simulations Pub Date : 2022-10-06 DOI: 10.1002/mats.202200052

Baiping Xu, Ruifeng Liang, Shuping Xiao, Lingcao Tan, Jian Song, Huiwen Yu

引用次数: 0

Masthead: Macromol. Theory Simul. 5/2022 刊头：Macromol.理论模拟5/2022

IF 1.4 4区工程技术

Macromolecular Theory and Simulations Pub Date : 2022-09-16 DOI: 10.1002/mats.202270010

引用次数: 0

Helical Microdomains with Homochirality Trapped in a Gyroid Network from Symmetric AB1CB2D Pentablock Quaterpolymer Melt Studied by Monte Carlo Simulation 基于蒙特卡罗模拟的对称AB1CB2D五块季铵盐熔体中具有同手性的螺旋微畴

IF 1.4 4区工程技术

Macromolecular Theory and Simulations Pub Date : 2022-09-16 DOI: 10.1002/mats.202270009

Jiro Suzuki, Atsushi Takano, Yushu Matsushita

引用次数: 0

Intramolecular Hydrogen Bonding in DIBMA Model Compounds DIBMA模型化合物的分子内氢键

IF 1.4 4区工程技术

Macromolecular Theory and Simulations Pub Date : 2022-08-30 DOI: 10.1002/mats.202200042

Cornelis A. van Walree

引用次数: 0

Effects of Primary Structure of Reactive Polymers on Network Structure and Mechanical Properties of Gels 反应性聚合物一级结构对凝胶网络结构和力学性能的影响

IF 1.4 4区工程技术

Macromolecular Theory and Simulations Pub Date : 2022-08-30 DOI: 10.1002/mats.202200044

Tsutomu Furuya, Tsuyoshi Koga

{"title":"Effects of Primary Structure of Reactive Polymers on Network Structure and Mechanical Properties of Gels","authors":"Tsutomu Furuya, Tsuyoshi Koga","doi":"10.1002/mats.202200044","DOIUrl":"10.1002/mats.202200044","url":null,"abstract":"The effects of the primary structure of multifunctional reactive polymers on the network structure and the mechanical properties of gels formed by crosslinking the reactive polymers with crosslinkers are studied by a coarse-grained molecular dynamics simulation. When functional groups are randomly arranged on the polymers, the network structure, such as the number densities of elastically effective chains and entanglements, and the mechanical properties depend on the number average molecular weight of the polymers; however, these properties are almost independent of the molecular weight distribution and the functional group number distribution of the polymers. The control of the arrangement of functional groups on the polymers improves the uniformity and the mechanical properties. By changing the arrangement from a random one to a periodic one, the number of elastically effective chains and the shear modulus increase, and the occurrence of entanglement is suppressed. The detailed analysis of the network structure reveals that the improvement of the mechanical properties is mainly due to the reduction of intramolecular crosslinking.","PeriodicalId":18157,"journal":{"name":"Macromolecular Theory and Simulations","volume":null,"pages":null},"PeriodicalIF":1.4,"publicationDate":"2022-08-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"47558243","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: 1

Conformational Effects of Mutations and Spherical Confinement in Small Peptides through Hybrid Multi-Population Genetic Algorithms 基于杂交多群体遗传算法的小肽突变和球形约束的构象效应

IF 1.4 4区工程技术

Macromolecular Theory and Simulations Pub Date : 2022-07-29 DOI: 10.1002/mats.202200035

Marcos A Gonzalez-Olvera, Luis Olivares-Quiroz

{"title":"Conformational Effects of Mutations and Spherical Confinement in Small Peptides through Hybrid Multi-Population Genetic Algorithms","authors":"Marcos A Gonzalez-Olvera, Luis Olivares-Quiroz","doi":"10.1002/mats.202200035","DOIUrl":"10.1002/mats.202200035","url":null,"abstract":"In this work the role of spherical confinement combined with single and block mutations in small peptides on the onset of specific conformational states is analyzed. An intramolecular potential for the polypeptide chain, composed by a bending term plus a Lennard-Jones type long range potential is proposed. For the intermolecular interaction with the sphere an integrated Lennard-Jones (LJ) type potential is used between monomers and the sphere surface. To compute the set of minima values for the total intra and intermolecular potential a combination of a multi-population genetic algorithm and an hybridized Nelder—Mead simplex algorithm are used, that yield to a larger degree of precision in the prediction of the set of minima potential energy values. To characterize the conformational states of the peptides the gyration tensor, radius of gyration, the asphericity, and the linear anisotropy are computed, and the influence of single-point and block mutations on the most energetically stable conformations are assed. Results suggest that the spherical confinement does have a significant influence of the polymer conformations; and single-point mutations introduced along the chain also have a prominent role on peptide's folded states. This opens up the possibility to targeted-designed peptides with particular and desired properties upon folding.","PeriodicalId":18157,"journal":{"name":"Macromolecular Theory and Simulations","volume":null,"pages":null},"PeriodicalIF":1.4,"publicationDate":"2022-07-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"48164006","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

Formation of Ordered Patterns in Electroresponsive Polymer Ionic Liquid Blends 电响应聚合物离子液体共混物中有序图案的形成

IF 1.4 4区工程技术

Macromolecular Theory and Simulations Pub Date : 2022-07-22 DOI: 10.1002/mats.202200040

Ashima Choudhury, S. Sairam, Pratyush Dayal

{"title":"Formation of Ordered Patterns in Electroresponsive Polymer Ionic Liquid Blends","authors":"Ashima Choudhury, S. Sairam, Pratyush Dayal","doi":"10.1002/mats.202200040","DOIUrl":"10.1002/mats.202200040","url":null,"abstract":"Directing reaction-diffusion (RD) phenomena, through the use of external stimuli has been one of the widely used approaches for designing multifunctional soft materials. Using modeling and simulation, it is demonstrated that the nonuniform electric field can be harnessed to create intricate ordered patterns in polymer ionic liquid (PIL) blends. The investigation begins with the establishment of the equilibrium phase diagrams of electroresponsive PIL blends and subsequently, use the Poisson–Nernst–Planck equations to model the kinetics of pattern formation. The simulations reveal that in the presence of nonuniform electric field the ionic liquid (IL) rich domains self-aggregate in high electric field regions. Thus, the ordering of the electric field regions effectively dictates the ordering of the IL-rich phase in the PIL blends. It is also demonstrated that the mechanism of spatiotemporal pattern formation is quite robust and can be dynamically controlled by varying the distribution of electric field. It is believed that the methodology provides a simplistic mechanism for creating ordered patterns in soft materials through RD phenomena that can be exploited for designing other similar stimuli-responsive systems.","PeriodicalId":18157,"journal":{"name":"Macromolecular Theory and Simulations","volume":null,"pages":null},"PeriodicalIF":1.4,"publicationDate":"2022-07-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"47621268","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