Model Polymer Research Articles

From Chemical Drawing to Electronic Properties of Semiconducting Polymers in Bulk: A Tool for Chemical Discovery.

A quantum chemistry (QC)/molecular dynamics (MD) scheme is developed to calculate electronic properties of semiconducting polymers in three steps: (i) constructing the polymer force field through a unified workflow, (ii) equilibrating polymer models, and (iii) calculating electronic structure properties (e.g., density of states and localization length) from the equilibrated models by QC approaches. Notably, as the second step of this scheme is generally the most time-consuming one, we introduce an alternative method to compute thermally averaged electronic properties in bulk, based on the simulation of a polymer chain in the solution of its repeat units, which is shown to reproduce the microstructure of polymer chains and their electrostatic effect (successfully tested for five benchmark polymers) 10 times faster than state-of-the-art methods. In fact, this scheme offers a consistent and speedy way of estimating electronic properties of polymers from their chemical drawings, thus ensuring the availability of a homogeneous set of simulations to derive structure-property relationships and material design principles. As an example, we show how the electrostatic effect of the polymer chain environment can disturb the localized electronic states at the band tails and how this effect is more significant in the case of diketopyrrolopyrrole polymers as compared to indacenodithiophene and dithiopheneindenofluorene ones.

Vertebrate centromeres in mitosis are functionally bipartite structures stabilized by cohesin

Centromeres are scaffolds for the assembly of kinetochores that ensure chromosome segregation during cell division. How vertebrate centromeres obtain a three-dimensional structure to accomplish their primary function is unclear. Using super-resolution imaging, capture-C, and polymer modeling, we show that vertebrate centromeres are partitioned by condensins into two subdomains during mitosis. The bipartite structure is found in human, mouse, and chicken cells and is therefore a fundamental feature of vertebrate centromeres. Super-resolution imaging and electron tomography reveal that bipartite centromeres assemble bipartite kinetochores, with each subdomain binding a distinct microtubule bundle. Cohesin links the centromere subdomains, limiting their separation in response to spindle forces and avoiding merotelic kinetochore-spindle attachments. Lagging chromosomes during cancer cell divisions frequently have merotelic attachments in which the centromere subdomains are separated and bioriented. Our work reveals a fundamental aspect of vertebrate centromere biology with implications for understanding the mechanisms that guarantee faithful chromosome segregation.

Strength and toughness of semicrystalline polymer fibers: Influence of molecular chain entanglement

The mechanical properties of oriented semicrystalline polymers fibers are mainly determined by the semicrystalline morphology in which lamellar crystals and disordered amorphous layers are in staggered arrangement. As a stress transmission channel, amorphous entanglement network can affect the strength and toughness of fiber together with crystalline phase. In this study, the relationship between mechanical properties and amorphous entanglement of oriented poly (l-lactic acid) fibers was clarified by studying the cyclic loading characteristics. Based on the Haward-Thakray model of semi-crystalline polymers, the energy contributions of the crystalline phase and the amorphous phase are separated. During the deformation of oriented fiber, the crystal will be broken under the action of tight entanglement network, and the entanglement network can transfer stress well without failure under the action of straight chain. Therefore, although the crystalline phase and the amorphous phase jointly bear the strength, the toughness and fracture behavior mainly affected by the entangled network of the amorphous phase.

Distribution of Mechanical Properties in Poly(ethylene oxide)/silica Nanocomposites via Atomistic Simulations: From the Glassy to the Liquid State.

Polymer nanocomposites exhibit a heterogeneous mechanical behavior that is strongly dependent on the interaction between the polymer matrix and the nanofiller. Here, we provide a detailed investigation of the mechanical response of model polymer nanocomposites under deformation, across a range of temperatures, from the glassy regime to the liquid one, via atomistic molecular dynamics simulations. We study the poly(ethylene oxide) matrix with silica nanoparticles (PEO/SiO2) as a model polymer nanocomposite system with attractive polymer/nanofiller interactions. Probing the properties of polymer chains at the molecular level reveals that the effective mass density of the matrix and interphase regions changes during deformation. This decrease in density is much more pronounced in the glassy state. We focus on factors that govern the mechanical response of PEO/SiO2 systems by investigating the distribution of the (local) mechanical properties, focusing on the polymer/nanofiller interphase and matrix regions. As expected when heating the system, a decrease in Young's modulus is observed, accompanied by an increase in Poisson's ratio. The observed differences regarding the rigidity between the interphase and the matrix region decrease as the temperature rises; at temperatures well above the glass-transition temperature, the rigidity of the interphase approaches the matrix one. To describe the nonlinear viscoelastic behavior of polymer chains, the elastic modulus of the PEO/SiO2 systems is further calculated as a function of the strain for the entire nanocomposite, as well as the interphase and matrix regions. The elastic modulus drops dramatically with increasing strain for both the matrix and the interphase, especially in the small-deformation regime. We also shed light on characteristic structural and dynamic attributes during deformation. Specifically, we examine the rearrangement behavior as well as the segmental and center-of-mass dynamics of polymer chains during deformation by probing the mobility of polymer chains in both axial and radial motions under deformation. The behavior of the polymer motion in the axial direction is dominated by the deformation, particularly at the interphase, whereas a more pronounced effect of the temperature is observed in the radial directions for both the interphase and matrix regions.

Cryo-EM structures of membrane-bound dynamin in a post-hydrolysis state primed for membrane fission

Dynamin assembles as a helical polymer at the neck of budding endocytic vesicles, constricting the underlyingmembrane as it progresses through the GTPase cycle to sever vesicles from the plasmamembrane.Although atomic models of the dynamin helical polymer bound to guanosine triphosphate (GTP) analogs define earlier stages of membrane constriction, there are no atomic models of theassembled state post-GTP hydrolysis. Here, we used cryo-EM methods to determine atomic structures of the dynamin helical polymer assembled on lipid tubules, akin to necks of budding endocytic vesicles, in a guanosine diphosphate (GDP)-bound, super-constricted state. In this state, dynamin is assembledas a 2-start helix with an inner lumen of 3.4nm, primed for spontaneous fission. Additionally, by cryo-electron tomography, we trapped dynamin helical assemblies within HeLa cells using theGTPase-defective dynamin K44A mutant and observed diverse dynamin helices, demonstrating that dynamin can accommodate a range of assembled complexes in cells that likely precede membrane fission.

Advancing the Characterization of Recycled Polyolefin Blends with a Combined Experimental and Numerical Approach to Thermomechanical Behavior.

The blending of polyolefins (POs), such as polyethylene (PE) and polypropylene (PP), is a growing area of research, particularly for recycling mixed polyolefin (MPO) waste through flotation sorting techniques. However, understanding the thermomechanical behavior of these recycled blends is challenging due to limitations in the existing characterization methods. This paper introduces a combined experimental and numerical method to accurately assess the complex mechanical behavior of high-density PE, PP, and their blends. We conducted detailed thermomechanical analyses using a high-speed stereo digital image correlation (DIC) system paired with an infrared camera to capture temperature variations alongside mechanical stress and strain. This approach allowed us to correct for distortions caused by necking and to derive accurate stress-strain relationships. We also applied a cutting-edge unified semi-crystalline polymer (USCP) model to simplify the analysis, focusing on the effects of strain rate and temperature, including self-heating and thermal softening phenomena. Our results, which closely match experimental observations of stress-strain behavior and temperature changes, offer new insights into the thermomechanical properties of PO blends, which are essential for advancing their practical applications in various fields.

Improving convergence of generalised Rosenbluth sampling for branched polymer models by uniform sampling

Sampling with the generalised atmospheric Rosenbluth method (GARM) is a technique for estimating the distributions of lattice polymer models that has had some success in the study of linear polymers and lattice polygons. In this paper we will explain how and why such sampling appears not to be effective for many models of branched polymers. Analysing the algorithm on a simple binary tree, we argue that the fundamental issue is an inherent bias towards extreme configurations that is costly to correct with reweighting techniques. We provide a solution to this by applying uniform sampling methods to the atmospheres that are central to GARM. We caution that the ensuing computational complexity often outweighs the improvements gained.

Inverse primitive path analysis

The primitive-path analysis (PPA) [R. Everaers et al. Science 303, 823, (2004)] is an algorithm that transforms a model polymer melt into its topologically equivalent mesh by removing excess contour length stored in thermal fluctuations. Here we present an inverse PPA algorithm (iPPA) that gradually reintroduces contour length in a PPA mesh. We validate the method preserves topology by performing 100 cycles of PPA-iPPA transformations on a ring polymer melt. We show how a parametric curve can be used as a synthetic mesh to generate model materials of rings with entanglements forming a regular 2D cubic lattice. This shows how iPPA can be used to generate model polymer materials with well controlled topology. Finally we show how PPA-iPPA can be used to accelerate stress relaxation approximately by an order of magnitude in simulation time. This reduces the computational cost of computational studies of structure-property relations for polymer materials.

Molecular modeling of the carbohydrate corona formation on a polyvinyl chloride nanoparticle and its impact on the adhesion to lipid bilayers.

The pervasive presence of nanoplastics (NPs) in the environment has gained increasing attention due to their accumulation in living organisms. These emerging contaminants inevitably interact with extracellular polymeric substances along respiratory or gastrointestinal tracts, and diverse organic coating on the surface of NPs, known as bio- or eco-corona, is formed. Although its impact on altering the NP properties and potential cell internalization has been extensively examined, studies on its role in NP partitioning in the cell membrane are elusive yet. In this work, molecular dynamics is used to investigate the formation of chitosan (CT) corona centered on a polyvinyl chloride (PVC) nanoparticle and the uptake of the resulting complex onto lipid membranes. Coarse-grained models compatible with the newly developed Martini 3.0 force field are implemented for the two polymers employing the atomistic properties as targets in the parameterization. The reliability of the coarse-grained polymer models is demonstrated by reproducing the structural properties of the PVC melt and of solvated CT strands, as well as by determining the conformation adopted by the latter at the NP surface. Results show that the spontaneous binding of CT chains of high and intermediate protonation degrees led to the formation of soft and hard corona that modulates the interaction of PVC core with model membranes. The structural changes of the corona adsorbed at the lipid-water interface enable a subsequent transfer of the NP to the center of the saturated lipid membranes and a complete or partial transition to a snorkel conformation depending on the hydrophilic/hydrophobic balance in the CT-PVC complex. Overall, the computational investigation of the coarse-grained model system provides implications for understanding how the eco-corona development influences the uptake and implicit toxicology of NPs.

A constitutive model of dual-component shape memory hybrids considering isothermal crystallization and debonding damage

The concept of shape memory hybrids (SMHs) has been proposed in recent years as a new kind of shape memory materials. By carefully selecting the actual composition of SMHs, some special features could be realized to meet the requirements of particular engineering applications. However, in terms of simulation, conventional constitutive models for shape memory polymers (SMPs) struggle to precisely characterize certain unique properties of these SMHs. In this study, a constitutive model integrating both rheology and phase transition conceptions is proposed to simulate the mechanical behaviors including shape memory effect of dual-component SMHs. The specific yielding phenomenon at room temperature of SMHs, induced by debonding between two components, is explained by incorporating particle-damage theory. Compared with the experimental and simulated results from a kind of SMH which can be programmed isothermally, it is indicated that the proposed constitutive model effectively captures the mechanical characteristics as well as the shape memory behaviors and the phenomenon of particle debonding damage of these SMHs. Furthermore, the influences of different parameters, such as component proportion, temperature, and isothermal shape fixing time, on these SMHs are discussed as well. This versatile model offers valuable insights for the development of constitutive models in this field as it is not limited to this case only, but could also be promoted to various different kinds of dual-component SMH systems.

Map conformational landscapes of intrinsically disordered proteins with polymer physics quantities

Disordered proteins are conformationally flexible proteins that are biologically important and have been implicated in devastating diseases such as Alzheimer’s disease and cancer. Unlike stably folded structured proteins, disordered proteins sample a range of different conformations that needs to be accounted for. Here, we treat disordered proteins as polymer chains, and compute a dimensionless quantity called instantaneous shape ratio (Rs), as Rs = Ree2/Rg2, where Ree is end-to-end distance and Rg is radius of gyration. Extended protein conformations tend to have high Ree compared with Rg, and thus have high Rs values, whereas compact conformations have smaller Rs values. We use a scatter plot of Rs (representing shape) against Rg (representing size) as a simple map of conformational landscapes. We first examine the conformational landscape of simple polymer models such as Random Walk, Self-Avoiding Walk, and Gaussian Walk (GW), and we notice that all protein/polymer maps lie within the boundaries of the GW map. We thus use the GW map as a reference and, to assess conformational diversity, we compute the fraction of the GW conformations (fC) covered by each protein/polymer. Disordered proteins all have high fC scores, consistent with their disordered nature. Each disordered protein accesses a different region of the reference map, revealing differences in their conformational ensembles. We additionally examine the conformational maps of the nonviral gene delivery vector polyethyleneimine at various protonation states, and find that they resemble disordered proteins, with coverage of the reference map decreasing with increasing protonation state, indicating decreasing conformational diversity. We propose that our method of combining Rs and Rg in a scatter plot generates a simple, meaningful map of the conformational landscape of a disordered protein, which in turn can be used to assess conformational diversity of disordered proteins.

Modified Cellulose Nanocrystals Enabled Antimicrobial Polymeric Films

AbstractThis study presents an antimicrobial polymeric material comprising cellulose nanocrystals (CNCs) grafted with an antimicrobial oligomer, polyhexamethylene guanidine hydrochloride (PHGH). A one‐pot reaction is implemented to graft PHGH onto CNCs, creating a non‐leaching and nano‐sized antimicrobial additive (mCNC). The mCNC is subsequently incorporated into a model polymer, polylactic acid (PLA), with concentrations of 2.5 to 10 wt.% and tested for its antimicrobial activity during dynamic and static contact with Escherichia coli and Bacillus subtilis bacteria. The grafting of PHGH onto CNC is confirmed with Fourier transform infrared spectroscopy (FTIR), X‐ray spectroscopy (XPS) and elemental analysis. The effect of mCNC incorporation at various loading levels on the morphology and physicomechanical properties of PLA is investigated with polarized optical microscope (POM), scanning electron microscope (SEM), dynamic mechanical analysis (DMA), tensile testing, and differential scanning calorimetry (DSC). In terms of the antimicrobial action, the films exhibited potent efficacy against Gram‐positive bacteria (B. subtilis), with growth inhibition of 3.97 to 4.66‐log reduction. However, 10 wt.% of mCNC loading is needed to achieve a significant bacterial inhibition (>6.24‐log) of the Gram‐negative bacteria (E. coli). Overall, the incorporation of PHGH grafted CNCs in polymers provided a non‐leaching antimicrobial film that has potential application in food packaging.

A thermo-mechanical, viscoelasto-plastic model for semi-crystalline polymers exhibiting one-way and two-way shape memory effects under phase change

A finite strain phenomenological model is developed to simulate the shape memory behavior of semi-crystalline polymers under thermo-mechanical loading. The polymer is considered to be a composite of crystalline and amorphous phases with constant volume fractions. While the amorphous phase is stable, the crystalline one is considered to change phase with temperature. Therefore, the crystalline phase is considered further to be composed of two phases, whose volume fractions are controlled by a temperature and strain dependent function: the melted phase which is soft, and the crystallized phase which is stiff.A pressure dependent viscoelasto-plastic behavior is considered for the constitutive model of the different phases. In addition to pressure dependent plasticity, additional deformation measures are applied to the crystalline phase to model temporary (imperfect shape fixity) and permanent (imperfect shape recovery) deformations in a thermo-mechanical loading cycle. Formulating a compressible plastic flow during the phase changes yields the possibility to capture both one-way and two-way shape memory effects. As a consequence, the load-dependent and anisotropic thermal expansion observed experimentally in semi-crystalline polymers during phase change is naturally captured.The model is validated within a test campaign performed on nano-composite having a semi-crystalline polymer as a base material. It is shown that the model gives close results with the tests and it is able to capture the shape fixity and shape recovery behaviors of the polymer, for both one-way and two-way shape memory effects.

Environmental concerns on the use of the electrospinning technique for the production of polymeric micro/nanofibers

The production of micro and nanofibers through the electrospinning technique is a well assessed technology that finds application in a variety of fields. Indeed, the specific features of electrospun fibers, as well as the possibility to be modelled and functionalized, ensure their great versatility. In the last decades, the widespread use of electrospun fibers promoted studies related to the evaluation of both human health and environmental risks associated to their handling and exposure. However, to date, the environmental impact strictly related to the use of the manufacturing process has been barely considered. Therefore, the present work aims to assess the environmental impacts of the electrospinning technology used to produce micro and nanofibers. To this purpose, a model polymer was systematically electrospun, varying the main system, process and external parameters, that control the electrospinning technique. A simplified life cycle assessment analysis was finally used to evaluate how the fibrous morphology, closely linked to the choice of the technological parameters, intrinsically affected the environmental impacts.

Adsorption Mechanisms of CO2 on Macroporous Ion-Exchange Resin Organic Amine Composite Materials by the Density Functional Theory.

The adsorption mechanisms of CO2 on macroporous cation exchange resin (MCER), D001 ion-exchange resin, and macroporous ion-exchange resin organic amine composite materials (MCER-DEA and D001-PEI) were studied by density functional theory (DFT). The adsorption energies and Mulliken atomic charges in the adsorption process were analyzed, indicating that CO2 on MCER and D001 were physisorbed. The adsorption heat of the adsorption process of MCER-DEA and D001-PEI was calculated by the Monte Carlo method, and it was found that the adsorption process of CO2 by MCER-DEA and D001-PEI was both physical adsorption and chemical adsorption. Besides, the chemical adsorption mechanism of CO2 by MCER-DEA and D001-PEI was investigated by analyzing the free energy barrier and the Gibbs free energy change of the involved chemical reactions and the results showed that the free energy barrier required for MCER-DEA to generate zwitterion was 26.23 kcal/mol, which is 1.74 times that of D001-PEI (15.04 kcal/mol); meanwhile, the free energy barriers of the deprotonation process of zwitterions in MCER-DEA and D001-PEI were 16.23 and 9.89 kcal/mol, respectively, indicating that D001-PEI chemically adsorbs CO2 and requires more energy than MCER-DEA chemical adsorption of CO2. D001-PEI is more conducive to the chemical adsorption of CO2. In addition, H2O molecules were incorporated on the polymer models to study the influence of humidity on the CO2 adsorption mechanism. The analysis revealed that the adsorption of CO2 slowed under humid conditions.

Macroscale Modeling of Geochemistry Influence on Polymer and Low-Salinity Waterflooding in Carbonate Oil Reservoirs.

The enhancement of oil recovery (EOR) through low-salinity waterflooding (LSWF) and the emerging hybrid with a polymer (LSP) has proven to be effective at microscale investigations and cost-effective with ease of operation at field-scale tests. Their application in carbonate oil reservoirs, which typically occur oil-wet, presents a particularly essential capacity given that over half of the global oil reserves are hosted in carbonate formation. However, modeling the mechanisms involved to predict and evaluate the performance of low salinity-based EOR at a large scale is complex and requires the integration of geochemistry in reservoir simulation to upscale the interfacial interactions of crude oil, brine, and rock observed at the micrometer scale. This study presents an integrated approach that combines MRST's polymer model with PHREEQC geochemical modeling to simulate LSWF at the reservoir scale. Using single-phase and multiphase experimental flooding data for validation, the coupled model was shown to accurately predict effluent ionic and oil recovery profiles. The simulation of LSWF and LSP both exhibited additional tertiary oil recovery, with LSWF and LSP showing 3 and 2%, respectively, which are consistent with previously reported field and core flooding results. Furthermore, the sequential application of formation water (FW), LSWF, and LSP flooding in secondary mode showed a high increase in oil recovery, with oil recovery percentages of 61, 20, and 19%, respectively. However, the FW results were 50% lower compared to regular core flooding due to upscaling limitations. The modeling of vertical and anisotropic permeability heterogeneity effects showed a positive synergy with low-salinity floodings, resulting in a 4% drop and 3 and 1% increase in FW, LSWF, and LSP, respectively. These findings demonstrate the potential of the coupled MRST-PHREEQC model in accurately simulating hydrogeochemical interactions during LSWF/LSP at the reservoir scale, providing valuable insights for the optimization of low salinity-based EOR strategies in carbonate reservoirs.

Algorithms for the ferromagnetic Potts model on expanders

AbstractWe give algorithms for approximating the partition function of the ferromagnetic $q$ -color Potts model on graphs of maximum degree $d$ . Our primary contribution is a fully polynomial-time approximation scheme for $d$ -regular graphs with an expansion condition at low temperatures (that is, bounded away from the order-disorder threshold). The expansion condition is much weaker than in previous works; for example, the expansion exhibited by the hypercube suffices. The main improvements come from a significantly sharper analysis of standard polymer models; we use extremal graph theory and applications of Karger’s algorithm to count cuts that may be of independent interest. It is #BIS-hard to approximate the partition function at low temperatures on bounded-degree graphs, so our algorithm can be seen as evidence that hard instances of #BIS are rare. We also obtain efficient algorithms in the Gibbs uniqueness region for bounded-degree graphs. While our high-temperature proof follows more standard polymer model analysis, our result holds in the largest-known range of parameters $d$ and $q$ .

Weak noise theory of the O'Connell-Yor polymer as an integrable discretization of the nonlinear Schrödinger equation.

We investigate and solve the weak noise theory for the semidiscrete O'Connell-Yor directed polymer. In the large deviation regime, the most probable evolution of the partition function obeys a classical nonlinear system which is a nonstandard discretization of the nonlinear Schrödinger equationwith mixed initial-final conditions. We show that this system is integrable and find its general solution through an inverse scattering method and a non-standard Fredholm determinant framework that we develop. This allows us to obtain the large deviation rate function of the free energy of the polymer model from its conserved quantities and to study its convergence to the large deviations of the Kardar-Parisi-Zhang equation. Our model also degenerates to the classical Toda chain, which further substantiates the applicability of our Fredholm framework.

Construction and parameter calibration of potato double‐layer flexible bonding model based on discrete‐element method

AbstractThe current discrete‐element simulation models for potatoes are multisphere polymer models derived from the Hertz–Mindlin (no slip) contact model in the discrete‐element simulation software (EDEM). These models oversimplify by considering potato peel and flesh as sharing identical mechanical properties within the structure. This oversimplification impedes a thorough investigation of the characteristics and mechanisms underlying potato peel‐breaking damage during mechanized harvesting, making in‐depth exploration challenging through simulation experiments. Consequently, this study conducted laboratory tests to determine the water content of potato peel and flesh, as well as the friction coefficients and collision recovery coefficients for various material pairs: flesh–steel, peel–steel, peel–peel, peel–flesh, and flesh–flesh. Subsequently, based on these findings, a double‐layer flexible bonding model for potato samples and whole stems under specific water content conditions was developed using EDEM software. The bonding parameters of the double‐layer flexible model for potato samples were refined through virtual shear calibration tests, leading to the identification of the optimal parameter combination: Flesh particle–flesh particle normal stiffness(tangential stiffness) per unit area X1 = 4.39 × 108 N/m3, peel particle–flesh particle normal stiffness(shear stiffness) per unit area X3 = 1.81 × 109 N/m3, peel particle–peel particle shear stiffness per unit area X6 = 1.99 × 109 N/m3, peel particle–peel particle critical normal stress X7 = 2.06 × 109 Pa. To validate the accuracy of the bonding parameters, shear and compression validation tests were conducted on entire potato stems. Comparison of the validation results from laboratory tests and simulation tests revealed an average relative error of e = 3.25%, signifying the feasibility of the constructed double‐layer flexible bond model for potatoes. This model meets the requirements for studying the characteristics and mechanisms of peel‐breaking damage in potatoes.Practical ApplicationsThe paper introduces a novel double‐layer flexible bonding model for potatoes using the discrete‐element method (DEM), which accurately simulates the mechanical properties and damage characteristics of potato peels and flesh. This research has significant practical applications in agricultural machinery design, improving the efficiency and reducing the damage during mechanical harvesting. By providing a more realistic simulation of potato behavior under mechanical stress, it can guide the development of gentler handling equipment, reduce waste, and enhance the quality of harvested potatoes. This contributes to optimizing the post‐harvest process, ensuring better storage, and extending the marketable life of potatoes.

A thermo-mechanically coupled constitutive model for semi-crystalline polymers at finite strains: Mechanical and thermal characterization of polyamide 6 blends

In the field of material modeling, thermoplastic polymers are often studied because of their complex material behavior and their prevalence in industry applications due to their low cost and wide range of applications. Nowadays, where reusability becomes more and more important, materials which can undergo reversible thermomechanical deformations are appealing for, e.g., the construction of car body components. To predict such complex forming processes with multiple influencing factors, such as temperature, strain rate or underlying material morphology, model formulations are needed that account for these influences simultaneously and are validated against experimental data. Unfortunately, up to now only a few contributions are available which consider all these phenomena. In addition, the range of process parameters considered is often narrow due to the experimental effort required for testing. This usually results in limited predictive capabilities of the model. To overcome these limitations, in this work, a thermo-mechanically coupled material model is developed that accounts for the underlying morphology in terms of the degree of crystallinity (DOC). The model formulation is derived in a thermodynamically consistent manner, incorporating coupled nonlinear visco-elastic and elasto-plastic material behavior at finite strains. To characterize and further validate the model, mechanical as well as thermal experiments are conducted for polyamide 6 (PA6). Here, a blending strategy of PA6 together with an amorphous co-polymer is introduced during specimen production to achieve a wider range of stable DOCs(approximately 15%). The model formulation is successfully applied to experimental results and its predictions are in good agreement with experimental observations.