Pub Date : 2014-09-01DOI: 10.1061/(ASCE)NM.2153-5477.0000099
James Chen, James D. Lee, Xianqiao Wang
Complex material systems, especially at small scales, require the marriage of advancements of theoretical studies, exploitations of computational methods, and nontraditional experimental validations to unveil their underpinning mechanisms. The advent of superior synthesis techniques coupled with ever-increasing computational powers has enabled concerted effort toward design and development of materials with impressive functional characteristics. This special issue centers on the recent research advances in computational modeling, theoretical analysis, and experimental characterization of material systems at the nano/micro scale. This special issue contains five technical papers in the studies of nanomaterials, microcracks, and biostructure imaging.
{"title":"Special Issue on Multiscale Modeling and Simulation of Physical Phenomena of Material Systems","authors":"James Chen, James D. Lee, Xianqiao Wang","doi":"10.1061/(ASCE)NM.2153-5477.0000099","DOIUrl":"https://doi.org/10.1061/(ASCE)NM.2153-5477.0000099","url":null,"abstract":"Complex material systems, especially at small scales, require the marriage of advancements of theoretical studies, exploitations of computational methods, and nontraditional experimental validations to unveil their underpinning mechanisms. The advent of superior synthesis techniques coupled with ever-increasing computational powers has enabled concerted effort toward design and development of materials with impressive functional characteristics. This special issue centers on the recent research advances in computational modeling, theoretical analysis, and experimental characterization of material systems at the nano/micro scale. This special issue contains five technical papers in the studies of nanomaterials, microcracks, and biostructure imaging.","PeriodicalId":90606,"journal":{"name":"Journal of nanomechanics & micromechanics","volume":"4 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2014-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1061/(ASCE)NM.2153-5477.0000099","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"58479337","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2014-09-01DOI: 10.1061/(ASCE)NM.2153-5477.0000090
Jiaoyan Li, James D. Lee
AbstractThis paper presents a novel technique for the simulation of a nano/micro-material system known as stiffness-based coarse-grained molecular dynamics (SB-CG-MD), which aims to extend the arena of conventional all-atom molecular dynamics (AA-MD) to a greater length and time scale while still capturing atomistic effects. The solution region is modeled on a mesh, and its governing equation is derived solely (yet rigorously) from that of AA-MD through a kinematic constraint and Taylor series expansion. The governing equation of SB-CG-MD resembles that of classical finite element analysis; however, the stiffness matrix is constructed from the interatomic potential instead of stress-strain relation. As a result, the degrees of freedom (DOF) of the simulated material system are reduced from the number of atoms involved to the number of nodes of all elements in the finite element mesh. When the element size shrinks to the atomistic scale, the mesh nodes coincide with atomic sites. To test the capability and...
{"title":"Stiffness-Based Coarse-Grained Molecular Dynamics","authors":"Jiaoyan Li, James D. Lee","doi":"10.1061/(ASCE)NM.2153-5477.0000090","DOIUrl":"https://doi.org/10.1061/(ASCE)NM.2153-5477.0000090","url":null,"abstract":"AbstractThis paper presents a novel technique for the simulation of a nano/micro-material system known as stiffness-based coarse-grained molecular dynamics (SB-CG-MD), which aims to extend the arena of conventional all-atom molecular dynamics (AA-MD) to a greater length and time scale while still capturing atomistic effects. The solution region is modeled on a mesh, and its governing equation is derived solely (yet rigorously) from that of AA-MD through a kinematic constraint and Taylor series expansion. The governing equation of SB-CG-MD resembles that of classical finite element analysis; however, the stiffness matrix is constructed from the interatomic potential instead of stress-strain relation. As a result, the degrees of freedom (DOF) of the simulated material system are reduced from the number of atoms involved to the number of nodes of all elements in the finite element mesh. When the element size shrinks to the atomistic scale, the mesh nodes coincide with atomic sites. To test the capability and...","PeriodicalId":90606,"journal":{"name":"Journal of nanomechanics & micromechanics","volume":"4 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2014-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1061/(ASCE)NM.2153-5477.0000090","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"58478815","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2014-06-01DOI: 10.1061/(ASCE)NM.2153-5477.0000088
Wenwei Jiang, Shaoqiang Tang, Xianming Wang, D. Qian
AbstractThis paper presents a class of generalized matching boundary conditions (GMBCs) for the coupled atomistic/continuum simulation of lattice dynamics. This work is an extension of the MBCs originally proposed by Tang et al. Using the combination of a Fourier transform technique and the generalization of MBCs for arbitrary wavenumbers, a more efficient MBC implementation is developed. After describing the basic methodology, the focus turns to several specific parameterized forms of GMBC. Finally, the proposed approach is validated through several numerical examples, and its robustness is exhibited based upon the capability of wave energy absorption illustrated by the energy history and wave reflection. It is shown that the combination of GMBC expressions and the Fourier transform technique for wavenumber selection enhances both the efficiency and accuracy of the MBCs.
{"title":"Generalized Matching Boundary Conditions Based on Fourier Transform Technique","authors":"Wenwei Jiang, Shaoqiang Tang, Xianming Wang, D. Qian","doi":"10.1061/(ASCE)NM.2153-5477.0000088","DOIUrl":"https://doi.org/10.1061/(ASCE)NM.2153-5477.0000088","url":null,"abstract":"AbstractThis paper presents a class of generalized matching boundary conditions (GMBCs) for the coupled atomistic/continuum simulation of lattice dynamics. This work is an extension of the MBCs originally proposed by Tang et al. Using the combination of a Fourier transform technique and the generalization of MBCs for arbitrary wavenumbers, a more efficient MBC implementation is developed. After describing the basic methodology, the focus turns to several specific parameterized forms of GMBC. Finally, the proposed approach is validated through several numerical examples, and its robustness is exhibited based upon the capability of wave energy absorption illustrated by the energy history and wave reflection. It is shown that the combination of GMBC expressions and the Fourier transform technique for wavenumber selection enhances both the efficiency and accuracy of the MBCs.","PeriodicalId":90606,"journal":{"name":"Journal of nanomechanics & micromechanics","volume":"4 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2014-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1061/(ASCE)NM.2153-5477.0000088","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"58478253","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2014-06-01DOI: 10.1061/(ASCE)NM.2153-5477.0000083
X. F. Xu, Y. Jie
AbstractTo mathematically model the phenomenon of complete dispersion, a crucial step is taken in a recent paper on isotropic formulation of the homogenized Eshelby’s tensor, leading to derivation of the ellipsoidal bound. In this paper, the writers show that in the same variational framework, the effect of clustering can be mathematically modeled as anisotropy of the homogenized Eshelby’s tensor. The degree of clustering or dispersion is accordingly represented by the aspect ratio of the ellipsoidal shape associated with the anisotropic Eshelby’s tensor. The asymptotic results and calculation demonstrate that such a new anisotropic formulation consistently leads to an increase of the percolation threshold due to the clustering effect.
{"title":"Variational Approach to Percolation Threshold of Nanocomposites Considering Clustering Effect","authors":"X. F. Xu, Y. Jie","doi":"10.1061/(ASCE)NM.2153-5477.0000083","DOIUrl":"https://doi.org/10.1061/(ASCE)NM.2153-5477.0000083","url":null,"abstract":"AbstractTo mathematically model the phenomenon of complete dispersion, a crucial step is taken in a recent paper on isotropic formulation of the homogenized Eshelby’s tensor, leading to derivation of the ellipsoidal bound. In this paper, the writers show that in the same variational framework, the effect of clustering can be mathematically modeled as anisotropy of the homogenized Eshelby’s tensor. The degree of clustering or dispersion is accordingly represented by the aspect ratio of the ellipsoidal shape associated with the anisotropic Eshelby’s tensor. The asymptotic results and calculation demonstrate that such a new anisotropic formulation consistently leads to an increase of the percolation threshold due to the clustering effect.","PeriodicalId":90606,"journal":{"name":"Journal of nanomechanics & micromechanics","volume":"4 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2014-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1061/(ASCE)NM.2153-5477.0000083","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"58478412","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2014-06-01DOI: 10.1061/(ASCE)NM.2153-5477.0000085
James Han, Y. Ko, H. Yeh
AbstractThe longitudinal elastic behavior of single-walled carbon nanotubes (SWCNTs) and SWCNT reinforced polymer nanocomposites are investigated. Finite-element (FE) models of SWCNTs and SWCNT reinforced polymer nanocomposites are developed utilizing a multiscale modeling technique along with molecular structural mechanics (MSM), which provides material properties at a molecular scale and establishes relations between the steric potential energy and classic structural mechanics. The mechanical behavior of SWCNT reinforced polymer nanocomposites is dictated by the mechanical behavior of the SWCNTs embedded in the polymer matrix. Furthermore, varying the radius and length of the SWCNTs affects the longitudinal elastic properties of the SWCNT reinforced polymer nanocomposites. Specifically, the simulation results demonstrated that longitudinal elastic properties of SWCNT reinforced polymer nanocomposites would vary due to different applied loading conditions, i.e., discrete and continuous.
{"title":"Numerical Simulations of Longitudinal Elastic Behavior of Single-Walled Carbon Nanotubes-Reinforced Polymer Nanocomposites","authors":"James Han, Y. Ko, H. Yeh","doi":"10.1061/(ASCE)NM.2153-5477.0000085","DOIUrl":"https://doi.org/10.1061/(ASCE)NM.2153-5477.0000085","url":null,"abstract":"AbstractThe longitudinal elastic behavior of single-walled carbon nanotubes (SWCNTs) and SWCNT reinforced polymer nanocomposites are investigated. Finite-element (FE) models of SWCNTs and SWCNT reinforced polymer nanocomposites are developed utilizing a multiscale modeling technique along with molecular structural mechanics (MSM), which provides material properties at a molecular scale and establishes relations between the steric potential energy and classic structural mechanics. The mechanical behavior of SWCNT reinforced polymer nanocomposites is dictated by the mechanical behavior of the SWCNTs embedded in the polymer matrix. Furthermore, varying the radius and length of the SWCNTs affects the longitudinal elastic properties of the SWCNT reinforced polymer nanocomposites. Specifically, the simulation results demonstrated that longitudinal elastic properties of SWCNT reinforced polymer nanocomposites would vary due to different applied loading conditions, i.e., discrete and continuous.","PeriodicalId":90606,"journal":{"name":"Journal of nanomechanics & micromechanics","volume":"4 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2014-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1061/(ASCE)NM.2153-5477.0000085","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"58478483","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2014-06-01DOI: 10.1061/(ASCE)NM.2153-5477.0000079
A. Giri, Jiaxiang Tao, Lili Wang, Mesut Kırca, A. To
AbstractThe compressive response of nanoporous (np) Au with different porosities and ultrathin ligaments of widths 0.5–16 nm is investigated through molecular dynamics (MD) simulations. From the results of the uniaxial compressive loading, it was found that these materials behave in a ductile manner and possess characteristic high yield strength, suggesting that these unique materials may even be stronger than bulk Au and also have the advantage of being highly porous. Their deformation behavior shows three characteristic stages, namely: (1) the linear elastic region, (2) the work hardening region, and (3) the densification region. Surprisingly, even with extremely small ligament widths, where surface stress becomes significant, scaling equations can predict the relative yield strength given the relative density of the nanoporous foam. Through examination of the crystallographic defects at different strain levels, the strain hardening behavior has been attributed to defects in the crystal structure that a...
{"title":"Compressive Behavior and Deformation Mechanism of Nanoporous Open-Cell Foam with Ultrathin Ligaments","authors":"A. Giri, Jiaxiang Tao, Lili Wang, Mesut Kırca, A. To","doi":"10.1061/(ASCE)NM.2153-5477.0000079","DOIUrl":"https://doi.org/10.1061/(ASCE)NM.2153-5477.0000079","url":null,"abstract":"AbstractThe compressive response of nanoporous (np) Au with different porosities and ultrathin ligaments of widths 0.5–16 nm is investigated through molecular dynamics (MD) simulations. From the results of the uniaxial compressive loading, it was found that these materials behave in a ductile manner and possess characteristic high yield strength, suggesting that these unique materials may even be stronger than bulk Au and also have the advantage of being highly porous. Their deformation behavior shows three characteristic stages, namely: (1) the linear elastic region, (2) the work hardening region, and (3) the densification region. Surprisingly, even with extremely small ligament widths, where surface stress becomes significant, scaling equations can predict the relative yield strength given the relative density of the nanoporous foam. Through examination of the crystallographic defects at different strain levels, the strain hardening behavior has been attributed to defects in the crystal structure that a...","PeriodicalId":90606,"journal":{"name":"Journal of nanomechanics & micromechanics","volume":"4 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2014-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1061/(ASCE)NM.2153-5477.0000079","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"58478122","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2014-06-01DOI: 10.1061/(ASCE)NM.2153-5477.0000084
V. Pandurangan, T. Ng, Hua Li
AbstractA two-dimensional (2D) multiscale model to simulate the nanoscratching of a copper thin film is discussed in this paper. The multiscale model uses the classical molecular dynamics (MD) method to simulate the atomistic region, the strong-form meshless Hermite-Cloud method to simulate the continuum region, and a novel handshaking algorithm to couple them together. The dependence of the coefficient of friction on parameters such as the scratch speed, indentation depth, and lattice structure has been investigated. A new scheme is also proposed to translate the atomistic region during the simulation; it allows a constant atomistic region size to be maintained. By restricting the size of the atomic region, and by maintaining it to be constant through the use of an adaptive nodal distribution scheme, the multiscale model is able to provide an efficient solution to the nanoscratch problem, saving on computational resources.
{"title":"Nanoscratch Simulation on a Copper Thin Film Using a Novel Multiscale Model","authors":"V. Pandurangan, T. Ng, Hua Li","doi":"10.1061/(ASCE)NM.2153-5477.0000084","DOIUrl":"https://doi.org/10.1061/(ASCE)NM.2153-5477.0000084","url":null,"abstract":"AbstractA two-dimensional (2D) multiscale model to simulate the nanoscratching of a copper thin film is discussed in this paper. The multiscale model uses the classical molecular dynamics (MD) method to simulate the atomistic region, the strong-form meshless Hermite-Cloud method to simulate the continuum region, and a novel handshaking algorithm to couple them together. The dependence of the coefficient of friction on parameters such as the scratch speed, indentation depth, and lattice structure has been investigated. A new scheme is also proposed to translate the atomistic region during the simulation; it allows a constant atomistic region size to be maintained. By restricting the size of the atomic region, and by maintaining it to be constant through the use of an adaptive nodal distribution scheme, the multiscale model is able to provide an efficient solution to the nanoscratch problem, saving on computational resources.","PeriodicalId":90606,"journal":{"name":"Journal of nanomechanics & micromechanics","volume":"4 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2014-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1061/(ASCE)NM.2153-5477.0000084","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"58478446","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2014-06-01DOI: 10.1061/(ASCE)NM.2153-5477.0000082
M. Ray, S. I. Kundalwal
AbstractThe effect of waviness of carbon nanotubes (CNTs) on the load transfer characteristics of the short fuzzy fiber-reinforced composite (SFFRC) has been studied, considering the wavy CNTs to be coplanar with either of the two mutually orthogonal planes. The distinct constructional feature of this composite is that the uniformly spaced wavy CNTs are radially grown on the circumferential surfaces of the short carbon fiber reinforcements. A three-phase shear lag model developed in the present study analyzes the load transfer characteristics between the orthotropic constituent phases of the SFFRC considering the application of the axial and radial loads on the representative volume element (RVE) of the SFFRC. In the absence of the applied radial load on the RVE, the results reveal that if the amplitudes of the wavy CNTs are parallel to the length of the carbon fiber, then the load transfer characteristics of the SFFRC are significantly improved compared to that of the composite with and without the strai...
{"title":"Effect of Carbon Nanotube Waviness on the Load Transfer Characteristics of Short Fuzzy Fiber-Reinforced Composite","authors":"M. Ray, S. I. Kundalwal","doi":"10.1061/(ASCE)NM.2153-5477.0000082","DOIUrl":"https://doi.org/10.1061/(ASCE)NM.2153-5477.0000082","url":null,"abstract":"AbstractThe effect of waviness of carbon nanotubes (CNTs) on the load transfer characteristics of the short fuzzy fiber-reinforced composite (SFFRC) has been studied, considering the wavy CNTs to be coplanar with either of the two mutually orthogonal planes. The distinct constructional feature of this composite is that the uniformly spaced wavy CNTs are radially grown on the circumferential surfaces of the short carbon fiber reinforcements. A three-phase shear lag model developed in the present study analyzes the load transfer characteristics between the orthotropic constituent phases of the SFFRC considering the application of the axial and radial loads on the representative volume element (RVE) of the SFFRC. In the absence of the applied radial load on the RVE, the results reveal that if the amplitudes of the wavy CNTs are parallel to the length of the carbon fiber, then the load transfer characteristics of the SFFRC are significantly improved compared to that of the composite with and without the strai...","PeriodicalId":90606,"journal":{"name":"Journal of nanomechanics & micromechanics","volume":"4 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2014-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1061/(ASCE)NM.2153-5477.0000082","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"58478390","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2014-05-05DOI: 10.1061/(ASCE)NM.2153-5477.0000096
Liqiang Lin, R. Dhanawade, Xiaowei Zeng
AbstractA cohesive finite element model is employed to study the dynamic crack growth mechanisms in different materials. Dynamic crack propagation is analyzed numerically for a 2D square specimen with prescribed initial microcracks subjected to tensile loading conditions. In the cohesive zone model, the initial microcracks or defects are set up as traction-free interfacial surfaces in the specimen plane. The phenomena of microcrack initiation, nucleation, growth, coalescence, and propagation are captured from the simulation. The numerical simulation results have shown that the initially prescribed mircocrack or defect direction will result in a different macrocrack propagation path and crack branching path.
{"title":"Numerical simulations of dynamic fracture growth based on a cohesive zone model with microcracks","authors":"Liqiang Lin, R. Dhanawade, Xiaowei Zeng","doi":"10.1061/(ASCE)NM.2153-5477.0000096","DOIUrl":"https://doi.org/10.1061/(ASCE)NM.2153-5477.0000096","url":null,"abstract":"AbstractA cohesive finite element model is employed to study the dynamic crack growth mechanisms in different materials. Dynamic crack propagation is analyzed numerically for a 2D square specimen with prescribed initial microcracks subjected to tensile loading conditions. In the cohesive zone model, the initial microcracks or defects are set up as traction-free interfacial surfaces in the specimen plane. The phenomena of microcrack initiation, nucleation, growth, coalescence, and propagation are captured from the simulation. The numerical simulation results have shown that the initially prescribed mircocrack or defect direction will result in a different macrocrack propagation path and crack branching path.","PeriodicalId":90606,"journal":{"name":"Journal of nanomechanics & micromechanics","volume":"52 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2014-05-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1061/(ASCE)NM.2153-5477.0000096","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"58478780","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2014-04-28DOI: 10.1061/(ASCE)NM.2153-5477.0000095
Kenny Kwan, Steven W. Cranford
AbstractOne of the issues introducing a concept of cooperativity between coupled macromolecules is the lack of a quantitative measure. Motivated by the descriptive parameters of the gyration tensor (S), here the authors propose new metrics for the degree of cooperativity between molecules based on the deviation of gyration and the properties of a gyration compensator tensor (ΔS), encompassing the size, shape, and orientation of coupled macromolecules. These metrics include the slip (an indication of size difference), differential anisotropy (comparing shape), and skew (defining misorientation). To maintain both generality and transferability of the analysis, rather than focus on a specific material system, in this work the authors consider the geometry of a bead-spring model of molecular chains. The framework is then used to analyze a computational model of generic coupled macromolecules with variable cross-link density and length to define the transition from uncoupled to cooperative. A critical number o...
{"title":"Quantifying Cooperativity via Geometric Gyration-Based Metrics of Coupled Macromolecules","authors":"Kenny Kwan, Steven W. Cranford","doi":"10.1061/(ASCE)NM.2153-5477.0000095","DOIUrl":"https://doi.org/10.1061/(ASCE)NM.2153-5477.0000095","url":null,"abstract":"AbstractOne of the issues introducing a concept of cooperativity between coupled macromolecules is the lack of a quantitative measure. Motivated by the descriptive parameters of the gyration tensor (S), here the authors propose new metrics for the degree of cooperativity between molecules based on the deviation of gyration and the properties of a gyration compensator tensor (ΔS), encompassing the size, shape, and orientation of coupled macromolecules. These metrics include the slip (an indication of size difference), differential anisotropy (comparing shape), and skew (defining misorientation). To maintain both generality and transferability of the analysis, rather than focus on a specific material system, in this work the authors consider the geometry of a bead-spring model of molecular chains. The framework is then used to analyze a computational model of generic coupled macromolecules with variable cross-link density and length to define the transition from uncoupled to cooperative. A critical number o...","PeriodicalId":90606,"journal":{"name":"Journal of nanomechanics & micromechanics","volume":"4 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2014-04-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1061/(ASCE)NM.2153-5477.0000095","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"58478600","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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