Solid-phase extraction element based on epoxy polymer monolith for determination of polar organic compounds in aqueous media.

Science.gov (United States)

Takahashi, Tadashi; Odagiri, Kayo; Watanabe, Atsushi; Watanabe, Chuichi; Kubo, Takuya; Hosoya, Ken

2011-10-01

A solid-phase extraction element based on epoxy polymer monolith was fabricated for sorptive enrichment of polar compounds from liquid and gaseous samples. After ultrasonication of the element in an aqueous solution for a given period of time, the thermal desorption (TD) using a pyrolyzer with gas chromatography/mass spectrometry (GC/MS), in which TD temperature was programmed from 50 to 250 °C for the analytes absorbed in the element, was used to evaluate the element for basic extraction performance using the aqueous standard mixtures consisting of compounds having varied polarities such as hexanol, isoamyl acetate, linalool, furfural and decanoic acid, in concentrations ranging from 10 μg/L to 1 mg/L. Excellent linear relationships were observed for all compounds in the standard mixture, except decanoic acid. In the extraction of beverages such as red wine, the extraction element showed stronger adsorption characteristics for polar compounds such as alcohols and acids than a non-polar polydimethylsiloxane-based element. This feature is derived from the main polymer structure along with hydroxyl and amino groups present in the epoxy-based monolith polymer matrix. Copyright © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Elastic and Piezoelectric Properties of Boron Nitride Nanotube Composites. Part II; Finite Element Model

Science.gov (United States)

Kim, H. Alicia; Hardie, Robert; Yamakov, Vesselin; Park, Cheol

2015-01-01

This paper is the second part of a two-part series where the first part presents a molecular dynamics model of a single Boron Nitride Nanotube (BNNT) and this paper scales up to multiple BNNTs in a polymer matrix. This paper presents finite element (FE) models to investigate the effective elastic and piezoelectric properties of (BNNT) nanocomposites. The nanocomposites studied in this paper are thin films of polymer matrix with aligned co-planar BNNTs. The FE modelling approach provides a computationally efficient way to gain an understanding of the material properties. We examine several FE models to identify the most suitable models and investigate the effective properties with respect to the BNNT volume fraction and the number of nanotube walls. The FE models are constructed to represent aligned and randomly distributed BNNTs in a matrix of resin using 2D and 3D hollow and 3D filled cylinders. The homogenisation approach is employed to determine the overall elastic and piezoelectric constants for a range of volume fractions. These models are compared with an analytical model based on Mori-Tanaka formulation suitable for finite length cylindrical inclusions. The model applies to primarily single-wall BNNTs but is also extended to multi-wall BNNTs, for which preliminary results will be presented. Results from the Part 1 of this series can help to establish a constitutive relationship for input into the finite element model to enable the modeling of multiple BNNTs in a polymer matrix.

Homoserine Lactone as a Structural Key Element for the Synthesis of Multifunctional Polymers

Directory of Open Access Journals (Sweden)

Fabian Marquardt

2017-04-01

Full Text Available The use of bio-based building blocks for polymer synthesis represents a milestone on the way to “green” materials. In this work, two synthetic strategies for the preparation of multifunctional polymers are presented in which the key element is the functionality of homoserine lactone. First, the synthesis of a bis cyclic coupler based on a thiolactone and homoserine lactone is displayed. This coupler was evaluated regarding its regioselectivity upon reaction with amines and used in the preparation of multifunctional polymeric building blocks by reaction with diamines. Furthermore, a linear polyglycidol was functionalized with homoserine lactone. The resulting polyethers with lactone groups in the side chain were converted to cationic polymers by reaction with 3-(dimethylamino-1-propylamine followed by quaternization with methyl iodide.

Confining multiple polymers between sticky walls: a directed walk model of two polymers

International Nuclear Information System (INIS)

Wong, Thomas; Rechnitzer, Andrew; Owczarek, Aleksander L

2014-01-01

We study a model of two polymers confined to a slit with sticky walls. More precisely, we find and analyse the exact solution of two directed friendly walks in such a geometry on the square lattice. We compare the infinite slit limit, in which the length of the polymer (thermodynamic limit) is taken to infinity before the width of the slit is considered to become large, to the opposite situation where the order of the limits are swapped, known as the half-plane limit when one polymer is modelled. In contrast with the single polymer system we find that the half-plane and infinite slit limits coincide. We understand this result in part due to the tethering of polymers on both walls of the slit. We also analyse the entropic force exerted by the polymers on the walls of the slit. Again the results differ significantly from single polymer models. In a single polymer system both attractive and repulsive regimes were seen, whereas in our two walk model only repulsive forces are observed. We do, however, see that the range of the repulsive force is dependent on the parameter values. This variation can be explained by the adsorption of the walks on opposite walls of the slit. (paper)

Sulfur polymer cement stabilization of elemental mercury mixed waste

International Nuclear Information System (INIS)

Melamed, D.; Fuhrmann, M.; Kalb, P.; Patel, B.

1998-04-01

Elemental mercury, contaminated with radionuclides, is a problem throughout the Department of Energy (DOE) complex. This report describes the development and testing of a process to immobilize elemental mercury, contaminated with radionuclides, in a form that is non-dispersible, will meet EPA leaching criteria, and has low mercury vapor pressure. In this stabilization and solidification process (patent pending) elemental mercury is mixed with an excess of powdered sulfur polymer cement (SPC) and additives in a vessel and heated to ∼35 C, for several hours, until all of the mercury is converted into mercuric sulfide (HgS). Additional SPC is then added and the mixture raised to 135 C, resulting in a homogeneous molten liquid which is poured into a suitable mold where is cools and solidifies. The final stabilized and solidified waste forms were characterized by powder X-ray diffraction, as well as tested for leaching behavior and mercury vapor pressure. During this study the authors have processed the entire inventory of mixed mercury waste stored at Brookhaven National Laboratory (BNL)

Modeling and Simulation of Fiber Orientation in Injection Molding of Polymer Composites

Directory of Open Access Journals (Sweden)

Jang Min Park

2011-01-01

Full Text Available We review the fundamental modeling and numerical simulation for a prediction of fiber orientation during injection molding process of polymer composite. In general, the simulation of fiber orientation involves coupled analysis of flow, temperature, moving free surface, and fiber kinematics. For the governing equation of the flow, Hele-Shaw flow model along with the generalized Newtonian constitutive model has been widely used. The kinematics of a group of fibers is described in terms of the second-order fiber orientation tensor. Folgar-Tucker model and recent fiber kinematics models such as a slow orientation model are discussed. Also various closure approximations are reviewed. Therefore, the coupled numerical methods are needed due to the above complex problems. We review several well-established methods such as a finite-element/finite-different hybrid scheme for Hele-Shaw flow model and a finite element method for a general three-dimensional flow model.

Polarization and switching properties of holographic polymer-dispersed liquid-crystal gratings. I. Theoretical model

Science.gov (United States)

Sutherland, Richard L.

2002-12-01

Polarization properties and electro-optical switching behavior of holographic polymer-dispersed liquid-crystal (HPDLC) reflection and transmission gratings are studied. A theoretical model is developed that combines anisotropic coupled-wave theory with an elongated liquid-crystal-droplet switching model and includes the effects of a statistical orientational distribution of droplet-symmetry axes. Angle- and polarization-dependent switching behaviors of HPDLC gratings are elucidated, and the effects on dynamic range are described. A new type of electro-optical switching not seen in ordinary polymer-dispersed liquid crystals, to the best of the author's knowledge, is presented and given a physical interpretation. The model provides valuable insight to the physics of these gratings and can be applied to the design of HPDLC holographic optical elements.

Stochastic Models of Polymer Systems

Science.gov (United States)

2016-01-01

Distribution Unlimited Final Report: Stochastic Models of Polymer Systems The views, opinions and/or findings contained in this report are those of the...ADDRESS. Princeton University PO Box 0036 87 Prospect Avenue - 2nd floor Princeton, NJ 08544 -2020 14-Mar-2014 ABSTRACT Number of Papers published in...peer-reviewed journals: Number of Papers published in non peer-reviewed journals: Final Report: Stochastic Models of Polymer Systems Report Title

New infrared transmitting material via inverse vulcanization of elemental sulfur to prepare high refractive index polymers.

Science.gov (United States)

Griebel, Jared J; Namnabat, Soha; Kim, Eui Tae; Himmelhuber, Roland; Moronta, Dominic H; Chung, Woo Jin; Simmonds, Adam G; Kim, Kyung-Jo; van der Laan, John; Nguyen, Ngoc A; Dereniak, Eustace L; Mackay, Michael E; Char, Kookheon; Glass, Richard S; Norwood, Robert A; Pyun, Jeffrey

2014-05-21

Polymers for IR imaging: The preparation of high refractive index polymers (n = 1.75 to 1.86) via the inverse vulcanization of elemental sulfur is reported. High quality imaging in the near (1.5 μm) and mid-IR (3-5 μm) regions using high refractive index polymeric lenses from these sulfur materials was demonstrated. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Modeling of ionic transport in solid polymer electrolytes

International Nuclear Information System (INIS)

Cheang, P L; Teo, L L; Lim, T L

2010-01-01

A Monte Carlo model describing the ionic trans port in solid polyme relectrolyte is developed. Single cation simulation is carried out using hopping rate to study the transport mechanism of a thermally activated ion in solid polymer electrolyte. In our model, the ion is able to hop along a polymer chain and to jump between different chains, surmounting energy barriers that consist of polymer's activation energy and the externally applied electric field. The model is able to trace the motion of ion across polymer electrolyte. The mean hopping distance is calculated based on the available open bond in the next nearest side. Random numbers are used to determine the hopping distances, free flight times, final energy and direction of the cation after successful hop. Drift velocity and energy of cation are simulated in our work. The model is expected to be able to simulate the lithium-polymer battery in future.

Electrochemical sensor for dopamine based on a novel graphene-molecular imprinted polymers composite recognition element

DEFF Research Database (Denmark)

Mao, Yan; Bao, Yu; Gan, Shiyu

2011-01-01

A novel composite of graphene sheets/Congo red-molecular imprinted polymers (GSCR-MIPs) was synthesized through free radical polymerization (FRP) and applied as a molecular recognition element to construct dopamine (DA) electrochemical sensor. The template molecules (DA) were firstly absorbed...... at the GSCR surface due to their excellent affinity, and subsequently, selective copolymerization of methacrylic acid (MAA) and ethylene glycol dimethacrylate (EGDMA) was further achieved at the GSCR surface. Potential scanning was presented to extract DA molecules from the imprinted polymers film...

Segment-based Eyring-Wilson viscosity model for polymer solutions

International Nuclear Information System (INIS)

Sadeghi, Rahmat

2005-01-01

A theory-based model is presented for correlating viscosity of polymer solutions and is based on the segment-based Eyring mixture viscosity model as well as the segment-based Wilson model for describing deviations from ideality. The model has been applied to several polymer solutions and the results show that it is reliable both for correlation and prediction of the viscosity of polymer solutions at different molar masses and temperature of the polymer

Restrictions in Model Reduction for Polymer Chain Models in Dissipative Particle Dynamics

KAUST Repository

Moreno Chaparro, Nicolas

2014-06-06

We model high molecular weight homopolymers in semidilute concentration via Dissipative Particle Dynamics (DPD). We show that in model reduction methodologies for polymers it is not enough to preserve system properties (i.e., density ρ, pressure p, temperature T, radial distribution function g(r)) but preserving also the characteristic shape and length scale of the polymer chain model is necessary. In this work we apply a DPD-model-reduction methodology for linear polymers recently proposed; and demonstrate why the applicability of this methodology is limited upto certain maximum polymer length, and not suitable for solvent coarse graining.

Restrictions in Model Reduction for Polymer Chain Models in Dissipative Particle Dynamics

KAUST Repository

Moreno Chaparro, Nicolas; Nunes, Suzana Pereira; Calo, Victor M.

2014-01-01

We model high molecular weight homopolymers in semidilute concentration via Dissipative Particle Dynamics (DPD). We show that in model reduction methodologies for polymers it is not enough to preserve system properties (i.e., density ρ, pressure p, temperature T, radial distribution function g(r)) but preserving also the characteristic shape and length scale of the polymer chain model is necessary. In this work we apply a DPD-model-reduction methodology for linear polymers recently proposed; and demonstrate why the applicability of this methodology is limited upto certain maximum polymer length, and not suitable for solvent coarse graining.

Systematic comparison of model polymer nanocomposite mechanics.

Science.gov (United States)

Xiao, Senbo; Peter, Christine; Kremer, Kurt

2016-09-13

Polymer nanocomposites render a range of outstanding materials from natural products such as silk, sea shells and bones, to synthesized nanoclay or carbon nanotube reinforced polymer systems. In contrast to the fast expanding interest in this type of material, the fundamental mechanisms of their mixing, phase behavior and reinforcement, especially for higher nanoparticle content as relevant for bio-inorganic composites, are still not fully understood. Although polymer nanocomposites exhibit diverse morphologies, qualitatively their mechanical properties are believed to be governed by a few parameters, namely their internal polymer network topology, nanoparticle volume fraction, particle surface properties and so on. Relating material mechanics to such elementary parameters is the purpose of this work. By taking a coarse-grained molecular modeling approach, we study an range of different polymer nanocomposites. We vary polymer nanoparticle connectivity, surface geometry and volume fraction to systematically study rheological/mechanical properties. Our models cover different materials, and reproduce key characteristics of real nanocomposites, such as phase separation, mechanical reinforcement. The results shed light on establishing elementary structure, property and function relationship of polymer nanocomposites.

Experimental Characterization of Ionic Polymer Metal Composite as a Novel Fractional Order Element

Directory of Open Access Journals (Sweden)

Riccardo Caponetto

2013-01-01

Full Text Available Ionic polymer metal composites (IPMCs are electroactive materials made of ionic polymer thin membranes with platinum metallization on their surfaces. They are interesting materials due to not only their electromechanical applications as transducers but also to their electrochemical features and the relationship between the ionic/solvent current and the potential field. Their electrochemical properties thus suggest the possibility for exploiting them as compact fractional-order elements (FOEs with a view of defining fabrication processes and production strategies that assure the desired performances. In this paper, the experimental electrical characterization of a brand new IPMC setup in a fixed sandwich configuration is proposed. Two IPMC devices with different platinum absorption times (5 h and 20 h are characterized through experimental data: first, a preliminary linearity study is performed for a fixed input voltage amplitude in order to determine the frequency region where IPMC can be approximated as linear; then, a frequency analysis is carried out in order to identify a coherent fractional-order dynamics in the bode diagrams. Such analyses take the first steps towards a simplified model of IPMC as a compact electronic FOE for which the fractional exponent value depends on fabrication parameters as the absorption time.

Modelling anisotropic water transport in polymer composite

Indian Academy of Sciences (India)

This work reports anisotropic water transport in a polymer composite consisting of an epoxy matrix reinforced with aligned triangular bars made of vinyl ester. By gravimetric experiments, water diffusion in resin and polymer composites were characterized. Parameters for Fickian diffusion and polymer relaxation models were ...

Finite element modelling for mode-I fracture behaviour of CFRP

Science.gov (United States)

Chetan, H. C.; Kattimani, Subhaschandra; Murigendrappa, S. M.

2018-04-01

Debonding is a major failure mechanism in Carbon Fiber Reinforced Polymer (CFRP) due to presence of many adhesion joins, in between many layers. In the current study a finite element simulation is carried out using Virtual Crack Closure Technique (VCCT) and Cohesive Zone Modelling (CZM) using Abaqus as analysis tool. A comparative study is performed in to order analyze convergence of results from CZM and VCCT. It was noted that CZM results matched well with published literature. The results from VCCT were also in good comparison with experimental data of published literature, but were seen to be overestimated. Parametric study is performed to evaluate the variation of input parameters like initial stiffness, element size, peak stress and energy release rate `G'. From the numerical evaluation, it was noted that CZM simulation relies largely on element size and peak stress.

Nonlinear finite element modeling of concrete deep beams with openings strengthened with externally-bonded composites

International Nuclear Information System (INIS)

Hawileh, Rami A.; El-Maaddawy, Tamer A.; Naser, Mohannad Z.

2012-01-01

Highlights: ► A 3D nonlinear FE model is developed of RC deep beams with web openings. ► We used cohesion elements to simulate bond. ► The developed FE model is suitable for analysis of such complex structures. -- Abstract: This paper aims to develop 3D nonlinear finite element (FE) models for reinforced concrete (RC) deep beams containing web openings and strengthened in shear with carbon fiber reinforced polymer (CFRP) composite sheets. The web openings interrupted the natural load path either fully or partially. The FE models adopted realistic materials constitutive laws that account for the nonlinear behavior of materials. In the FE models, solid elements for concrete, multi-layer shell elements for CFRP and link elements for steel reinforcement were used to simulate the physical models. Special interface elements were implemented in the FE models to simulate the interfacial bond behavior between the concrete and CFRP composites. A comparison between the FE results and experimental data published in the literature demonstrated the validity of the computational models in capturing the structural response for both unstrengthened and CFRP-strengthened deep beams with openings. The developed FE models can serve as a numerical platform for performance prediction of RC deep beams with openings strengthened in shear with CFRP composites.

Modelling of loading, stress relaxation and stress recovery in a shape memory polymer.

Science.gov (United States)

Sweeney, J; Bonner, M; Ward, I M

2014-09-01

A multi-element constitutive model for a lactide-based shape memory polymer has been developed that represents loading to large tensile deformations, stress relaxation and stress recovery at 60, 65 and 70°C. The model consists of parallel Maxwell arms each comprising neo-Hookean and Eyring elements. Guiu-Pratt analysis of the stress relaxation curves yields Eyring parameters. When these parameters are used to define the Eyring process in a single Maxwell arm, the resulting model yields at too low a stress, but gives good predictions for longer times. Stress dip tests show a very stiff response on unloading by a small strain decrement. This would create an unrealistically high stress on loading to large strain if it were modelled by an elastic element. Instead it is modelled by an Eyring process operating via a flow rule that introduces strain hardening after yield. When this process is incorporated into a second parallel Maxwell arm, there results a model that fully represents both stress relaxation and stress dip tests at 60°C. At higher temperatures a third arm is required for valid predictions. Crown Copyright © 2014. Published by Elsevier Ltd. All rights reserved.

Fluorination of polymers

International Nuclear Information System (INIS)

Du Toit, F.J.

1991-01-01

Polyethylene and polypropylene were reacted with elemental fluorine under carefully controlled conditions to produce fluorocarbon polymers. Fluorination of polymer films resulted in fluorination of only the outer surfaces of the films, while the reaction of elemental fluorine with powdered hydrocarbon polymers produced perfluorocarbon polymers. Existing and newly developed techniques were used to characterize the fluorinated polymers. It was shown that the degree of fluorination was influenced by the surface area of the hydrocarbon material, the concentration, of the fluorine gas, and the time and temperature of fluorination. A fluidized-bed reactor used for the fluorination of polymer powders effectively increased the reaction rate. The surface tension and the oxygen permeability of the fluorinated polymers were studied. The surface tension of hydrocarbon polymers was not influenced by different solvents, but the surface tension of fluorinated polymers was affected by the type of solvent that was used. There were indications that the surface tension was affected by oxygen introduced into the polymer surface during fluorination. Fluorination lowered the permeability of oxygen through hydrocarbon polymers. 55 refs., 51 figs., 26 tabs

A phenomenological constitutive model for the nonlinear viscoelastic responses of biodegradable polymers

KAUST Repository

Khan, Kamran

2012-11-09

We formulate a constitutive framework for biodegradable polymers that accounts for nonlinear viscous behavior under regimes with large deformation. The generalized Maxwell model is used to represent the degraded viscoelastic response of a polymer. The large-deformation, time-dependent behavior of viscoelastic solids is described using an Ogden-type hyperviscoelastic model. A deformation-induced degradation mechanism is assumed in which a scalar field depicts the local state of the degradation, which is responsible for the changes in the material\\'s properties. The degradation process introduces another timescale (the intrinsic material clock) and an entropy production mechanism. Examples of the degradation of a polymer under various loading conditions, including creep, relaxation and cyclic loading, are presented. Results from parametric studies to determine the effects of various parameters on the process of degradation are reported. Finally, degradation of an annular cylinder subjected to pressure is also presented to mimic the effects of viscoelastic arterial walls (the outer cylinder) on the degradation response of a biodegradable stent (the inner cylinder). A general contact analysis is performed. As the stiffness of the biodegradable stent decreases, stress reduction in the stented viscoelastic arterial wall is observed. The integration of the proposed constitutive model with finite element software could help a designer to predict the time-dependent response of a biodegradable stent exhibiting finite deformation and under complex mechanical loading conditions. © 2012 Springer-Verlag Wien.

Stability of biodegradable metal (Mg-Ca-Zn alloy) screws compared with absorbable polymer and titanium screws for sagittal split ramus osteotomy of the mandible using the finite element analysis model.

Science.gov (United States)

Lee, Jee-Ho; Han, Hyung-Seop; Kim, Yu-Chan; Lee, Jin-Yong; Lee, Bu-Kyu

2017-10-01

Mg-Ca-Zn alloy has been suggested for the application of fixation materials during maxillofacial surgery. We investigated the stability of Mg-Ca-Zn alloy for clinical application during orthognathic surgery. The finite element model for the fixation of sagittal split ramus osteotomy was constructed. In the bicortical screw fixation of the mandible setback condition, the stress distributions of Mg-Ca-Za alloy, polylactic acid polymer, and titanium were evaluated using the virtual model with occlusal loading of 132 N. The deformations of the three different materials of fixation screw were observed according to masticatory force ranging from 132 to 1,000 N. When comparing the stress distribution placed on cortical bone between the polymer and magnesium alloy groups, the magnesium alloy screws could bear more stress, thereby decreasing the stress, which might be distributed to other biologic components, such as the condyle and cortical ramus of the mandible. Deformations of the screws according to functional load were minimal, and the deformation remained stability of sagittal split ramus osteotomy setback surgery. Copyright © 2017. Published by Elsevier Ltd.

Finite element and analytical models for twisted and coiled actuator

Science.gov (United States)

Tang, Xintian; Liu, Yingxiang; Li, Kai; Chen, Weishan; Zhao, Jianguo

2018-01-01

Twisted and coiled actuator (TCA) is a class of recently discovered artificial muscle, which is usually made by twisting and coiling polymer fibers into spring-like structures. It has been widely studied since discovery due to its impressive output characteristics and bright prospects. However, its mathematical models describing the actuation in response to the temperature are still not fully developed. It is known that the large tensile stroke is resulted from the untwisting of the twisted fiber when heated. Thus, the recovered torque during untwisting is a key parameter in the mathematical model. This paper presents a simplified model for the recovered torque of TCA. Finite element method is used for evaluating the thermal stress of the twisted fiber. Based on the results of the finite element analyses, the constitutive equations of twisted fibers are simplified to develop an analytic model of the recovered torque. Finally, the model of the recovered torque is used to predict the deformation of TCA under varying temperatures and validated against experimental results. This work will enhance our understanding of the deformation mechanism of TCAs, which will pave the way for the closed-loop position control.

Computer-aided polymer design using group contribution plus property models

DEFF Research Database (Denmark)

Satyanarayana, Kavitha Chelakara; Abildskov, Jens; Gani, Rafiqul

2009-01-01

. Polymer repeat unit property prediction models are required to calculate the properties of the generated repeat units. A systematic framework incorporating recently developed group contribution plus (GC(+)) models and an extended CAMD technique to include design of polymer repeat units is highlighted...... in this paper. The advantage of a GC(+) model in CAMD applications is that a very large number of polymer structures can be considered even though some of the group parameters may not be available. A number of case studies involving different polymer design problems have been solved through the developed......The preliminary step for polymer product design is to identify the basic repeat unit structure of the polymer that matches the target properties. Computer-aided molecular design (CAMD) approaches can be applied for generating the polymer repeat unit structures that match the required constraints...

A numerical model to simulate foams during devolatilization of polymers

Science.gov (United States)

Khan, Irfan; Dixit, Ravindra

2014-11-01

Customers often demand that the polymers sold in the market have low levels of volatile organic compounds (VOC). Some of the processes for making polymers involve the removal of volatiles to the levels of parts per million (devolatilization). During this step the volatiles are phase separated out of the polymer through a combination of heating and applying lower pressure, creating foam with the pure polymer in liquid phase and the volatiles in the gas phase. The efficiency of the devolatilization process depends on predicting the onset of solvent phase change in the polymer and volatiles mixture accurately based on the processing conditions. However due to the complex relationship between the polymer properties and the processing conditions this is not trivial. In this work, a bubble scale model is coupled with a bulk scale transport model to simulate the processing conditions of polymer devolatilization. The bubble scale model simulates the nucleation and bubble growth based on the classical nucleation theory and the popular ``influence volume approach.'' As such it provides the information of bubble size distribution and number density inside the polymer at any given time and position. This information is used to predict the bulk properties of the polymer and its behavior under the applied processing conditions. Initial results of this modeling approach will be presented.

Nature's Mechanisms for Tough, Self-healing Polymers and Polymer Adhesives

Science.gov (United States)

Hansma, Paul

2007-03-01

Spider silk^2 and the natural polymer adhesives in abalone shells^3 and bone^4,5 can give us insights into nature's mechanisms for tough, self-healing polymers and polymer adhesives. The natural polymer adhesives in biomaterials have been optimized by evolution. An optimized polymer adhesive has five characteristics. 1) It holds together the strong elements of the composite. 2) It yields just before the strong elements would otherwise break. 3) It dissipates large amounts of energy as it yields. 4) It self heals after it yields. 5) It takes just a few percent by weight. Both natural polymer adhesives and silk rely on sacrificial bonds and hidden length for toughness and self-healing.^6 A relatively large energy, of order 100eV, is required to stretch a polymer molecule after a weak bond, a sacrificial bond, breaks and liberates hidden length, which was previously hidden, typically in a loop or folded domain, from whatever was stretching the polymer. The bond is called sacrificial if it breaks at forces well below the forces that could otherwise break the polymer backbone, typically greater than 1nN. In many biological cases, the breaking of sacrificial bonds has been found to be reversible, thereby also providing a ``self-healing'' property to the material.^2-4 Individual polymer adhesive molecules based on sacrificial bonds and hidden length can supply forces of order 300pN over distances of 100s of nanometers. Model calculations show that a few percent by weight of adhesives based on these principles could be optimized adhesives for high performance composite materials including nanotube and graphene sheet composites. ^2N. Becker, E. Oroudjev, S. Mutz et al., Nature Materials 2 (4), 278 (2003). ^3B. L. Smith, T. E. Schaffer, M. Viani et al., Nature 399 (6738), 761 (1999). ^4J. B. Thompson, J. H. Kindt, B. Drake et al., Nature 414 (6865), 773 (2001). ^5G. E. Fantner, T. Hassenkam, J. H. Kindt et al., Nature Materials 4, 612 (2005). ^6G. E. Fantner, E. Oroudjev, G

Modeling Percolation in Polymer Nanocomposites by Stochastic Microstructuring

Directory of Open Access Journals (Sweden)

Matias Soto

2015-09-01

Full Text Available A methodology was developed for the prediction of the electrical properties of carbon nanotube-polymer nanocomposites via Monte Carlo computational simulations. A two-dimensional microstructure that takes into account waviness, fiber length and diameter distributions is used as a representative volume element. Fiber interactions in the microstructure are identified and then modeled as an equivalent electrical circuit, assuming one-third metallic and two-thirds semiconductor nanotubes. Tunneling paths in the microstructure are also modeled as electrical resistors, and crossing fibers are accounted for by assuming a contact resistance associated with them. The equivalent resistor network is then converted into a set of linear equations using nodal voltage analysis, which is then solved by means of the Gauss–Jordan elimination method. Nodal voltages are obtained for the microstructure, from which the percolation probability, equivalent resistance and conductivity are calculated. Percolation probability curves and electrical conductivity values are compared to those found in the literature.

Molecular model for solubility of gases in flexible polymers

DEFF Research Database (Denmark)

Neergaard, Jesper; Hassager, Ole; Szabo, Peter

1999-01-01

We propose a model for a priori prediction of the solubility of gases in flexible polymers. The model is based on the concept of ideal solubility of gases in liquids. According to this concept, the mole fraction of gases in liquids is given by Raoult's law with the total pressure and the vapor...... pressure of the gas, where the latter may have to be extrapolated. However, instead of considering each polymer molecule as a rigid structure, we estimate the effective number of degrees of freedom from an equivalent freely jointed bead-rod model for the flexible polymer. In this model, we associate...... the length of the rods with the molecular weight corresponding to a Kuhn step. The model provides a tool for crude estimation of the gas solubility on the basis of only the monomer unit of the polymer and properties of the gas. A comparison with the solubility data for several gases in poly...

Element-specific density profiles in interacting biomembrane models

International Nuclear Information System (INIS)

Schneck, Emanuel; Rodriguez-Loureiro, Ignacio; Bertinetti, Luca; Gochev, Georgi; Marin, Egor; Novikov, Dmitri; Konovalov, Oleg

2017-01-01

Surface interactions involving biomembranes, such as cell–cell interactions or membrane contacts inside cells play important roles in numerous biological processes. Structural insight into the interacting surfaces is a prerequisite to understand the interaction characteristics as well as the underlying physical mechanisms. Here, we work with simplified planar experimental models of membrane surfaces, composed of lipids and lipopolymers. Their interaction is quantified in terms of pressure–distance curves using ellipsometry at controlled dehydrating (interaction) pressures. For selected pressures, their internal structure is investigated by standing-wave x-ray fluorescence (SWXF). This technique yields specific density profiles of the chemical elements P and S belonging to lipid headgroups and polymer chains, as well as counter-ion profiles for charged surfaces. (paper)

Molecular dynamics modeling of polymer flammability

International Nuclear Information System (INIS)

Nyden, M.R.; Brown, J.E.; Lomakin, S.M.

1992-01-01

Molecular dynamic simulations were used to identify factors which promote char formation during the thermal degradation of polymers. Computer movies based on these simulations, indicate that cross-linked model polymers tend to undergo further cross-linking when burned, eventually forming a high molecular weight, thermally stable char. This paper reports that the prediction was confirmed by char yield measurements made on γ and e - -irradiated polyethylene and chemically cross-linked poly(methyl methacrylate)

A three-dimensional transient mixed hybrid finite element model for superabsorbent polymers with strain-dependent permeability

NARCIS (Netherlands)

Yu, Cong; Malakpoor, Kamyar; Huyghe, Jacques M.

2018-01-01

A hydrogel is a cross-linked polymer network with water as solvent. Industrially widely used superabsorbent polymers (SAP) are partially neutralized sodium polyacrylate hydrogels. The extremely large degree of swelling is one of the most distinctive characteristics of such hydrogels, as the volume

Modeling of Dilute Polymer Solutions in Confined Space

DEFF Research Database (Denmark)

Wang, Yanwei

2009-01-01

This thesis deals with modeling of a polymer chain subject to spatial confinement. The properties of confined macromolecules are both of fundamental interest in polymer physics and of practical importance in a variety of applications including chromatographic separation of polymers, and the use...... of polymers to control the stability of colloidal suspensions. Furthermore, recent advances in micro- and nano-structuring techniques have led to the production of fluidic channels of critical dinlension approaching the molecular scales, in which areas understanding the effects of spatial restrictions...... to macromolecules is critical to the design and application of those devices. Our primary interest is to provide an understanding of the separation principle of polymers in size exclusion chromatography (SEC), where under ideal conditions the polymer concentration is low, and detailed enthalpic interactions...

Mechanistic modelling of drug release from polymer-coated and swelling and dissolving polymer matrix systems.

Science.gov (United States)

Kaunisto, Erik; Marucci, Mariagrazia; Borgquist, Per; Axelsson, Anders

2011-10-10

The time required for the design of a new delivery device can be sensibly reduced if the release mechanism is understood and an appropriate mathematical model is used to characterize the system. Once all the model parameters are obtained, in silico experiments can be performed, to provide estimates of the release from devices with different geometries and compositions. In this review coated and matrix systems are considered. For coated formulations, models describing the diffusional drug release, the osmotic pumping drug release, and the lag phase of pellets undergoing cracking in the coating due to the build-up of a hydrostatic pressure are reviewed. For matrix systems, models describing pure polymer dissolution, diffusion in the polymer and drug release from swelling and eroding polymer matrix formulations are reviewed. Importantly, the experiments used to characterize the processes occurring during the release and to validate the models are presented and discussed. Copyright © 2011 Elsevier B.V. All rights reserved.

Mechanical response and buckling of a polymer simulation model of the cell nucleus

Science.gov (United States)

Banigan, Edward; Stephens, Andrew; Marko, John

The cell nucleus must robustly resist extra- and intracellular forces to maintain genome architecture. Micromanipulation experiments measuring nuclear mechanical response reveal that the nucleus has two force response regimes: a linear short-extension response due to the chromatin interior and a stiffer long-extension response from lamin A, comprising the intermediate filament protein shell. To explain these results, we developed a quantitative simulation model with realistic parameters for chromatin and the lamina. Our model predicts that crosslinking between chromatin and the lamina is essential for responding to small strains and that changes to the interior topological organization can alter the mechanical response of the whole nucleus. Thus, chromatin polymer elasticity, not osmotic pressure, is the dominant regulator of this force response. Our model reveals a novel buckling transition for polymer shells: as force increases, the shell buckles transverse to the applied force. This transition, which arises from topological constrains in the lamina, can be mitigated by tuning the properties of the chromatin interior. Thus, we find that the genome is a resistive mechanical element that can be tuned by its organization and connectivity to the lamina.

Rheological properties of PHPA polymer support fluids

OpenAIRE

Lam, Carlos; Martin, P J; Jefferis, S A

2015-01-01

Synthetic polymer fluids are becoming a popular replacement for bentonite slurries to support excavations for deep foundation elements. However, the rheological properties of the polymer fluids used in excavation support have not been studied in detail, and there is currently confusion about the choice of mathematical models for this type of fluid. To advance the current state of knowledge, a laboratory study has been performed to investigate the steady-shear viscosity and transient viscoelas...

Validating clustering of molecular dynamics simulations using polymer models

Directory of Open Access Journals (Sweden)

Phillips Joshua L

2011-11-01

Full Text Available Abstract Background Molecular dynamics (MD simulation is a powerful technique for sampling the meta-stable and transitional conformations of proteins and other biomolecules. Computational data clustering has emerged as a useful, automated technique for extracting conformational states from MD simulation data. Despite extensive application, relatively little work has been done to determine if the clustering algorithms are actually extracting useful information. A primary goal of this paper therefore is to provide such an understanding through a detailed analysis of data clustering applied to a series of increasingly complex biopolymer models. Results We develop a novel series of models using basic polymer theory that have intuitive, clearly-defined dynamics and exhibit the essential properties that we are seeking to identify in MD simulations of real biomolecules. We then apply spectral clustering, an algorithm particularly well-suited for clustering polymer structures, to our models and MD simulations of several intrinsically disordered proteins. Clustering results for the polymer models provide clear evidence that the meta-stable and transitional conformations are detected by the algorithm. The results for the polymer models also help guide the analysis of the disordered protein simulations by comparing and contrasting the statistical properties of the extracted clusters. Conclusions We have developed a framework for validating the performance and utility of clustering algorithms for studying molecular biopolymer simulations that utilizes several analytic and dynamic polymer models which exhibit well-behaved dynamics including: meta-stable states, transition states, helical structures, and stochastic dynamics. We show that spectral clustering is robust to anomalies introduced by structural alignment and that different structural classes of intrinsically disordered proteins can be reliably discriminated from the clustering results. To our

Finite-Element Investigation of the Structural Behavior of Basalt Fiber Reinforced Polymer (BFRP- Reinforced Self-Compacting Concrete (SCC Decks Slabs in Thompson Bridge

Directory of Open Access Journals (Sweden)

Lingzhu Zhou

2018-06-01

Full Text Available The need for a sustainable development and improved whole life performance of concrete infrastructure has led to the requirement of more durable and sustainable concrete bridges alongside accurate predictive analysis tools. Using the combination of Self-Compacting Concrete (SCC with industrial by-products and fiber-reinforced polymer (FRP, reinforcement is anticipated to address the concerns of high carbon footprint and corrosion in traditional steel-reinforced concrete structures. This paper presents a numerical investigation of the structural behavior of basalt fiber-reinforced polymer (BFRP-reinforced SCC deck slabs in a real bridge, named Thompson Bridge, constructed in Northern Ireland, U.K. A non-linear finite element (FE model is proposed by using ABAQUS 6.10 in this study, which is aimed at extending the previous investigation of the field test in Thompson Bridge. The results of this field test were used to validate the accuracy of the proposed finite element model. The results showed good agreement between the test results and the numerical results; more importantly, the compressive membrane action (CMA inside the slabs could be well demonstrated by this FE model. Subsequently, a series of parametric studies was conducted to investigate the influence of different parameters on the structural performance of the deck slabs in Thompson Bridge. The results of the analyses are discussed, and conclusions on the behavior of the SCC deck slabs reinforced by BFRP bars are presented.

Non-homogeneous polymer model for wave propagation and its ...

African Journals Online (AJOL)

This article concerns certain aspects of four parameter polymer models to study harmonic waves in the non-homogeneous polymer rods of varying density. There are two sections of this paper, in first section, the rheological behaviour of the model is discussed numerically and then it is solved analytically with the help of ...

Identification and design of novel polymer-based mechanical transducers: A nano-structural model for thin film indentation

Energy Technology Data Exchange (ETDEWEB)

Villanueva, Joshua; Huang, Qian; Sirbuly, Donald J., E-mail: dsirbuly@ucsd.edu [Department of NanoEngineering, University of California San Diego, La Jolla, California 92093 (United States)

2014-09-14

Mechanical characterization is important for understanding small-scale systems and developing devices, particularly at the interface of biology, medicine, and nanotechnology. Yet, monitoring sub-surface forces is challenging with current technologies like atomic force microscopes (AFMs) or optical tweezers due to their probe sizes and sophisticated feedback mechanisms. An alternative transducer design relying on the indentation mechanics of a compressible thin polymer would be an ideal system for more compact and versatile probes, facilitating measurements in situ or in vivo. However, application-specific tuning of a polymer's mechanical properties can be burdensome via experimental optimization. Therefore, efficient transducer design requires a fundamental understanding of how synthetic parameters such as the molecular weight and grafting density influence the bulk material properties that determine the force response. In this work, we apply molecular-level polymer scaling laws to a first order elastic foundation model, relating the conformational state of individual polymer chains to the macroscopic compression of thin film systems. A parameter sweep analysis was conducted to observe predicted model trends under various system conditions and to understand how nano-structural elements influence the material stiffness. We validate the model by comparing predicted force profiles to experimental AFM curves for a real polymer system and show that it has reasonable predictive power for initial estimates of the force response, displaying excellent agreement with experimental force curves. We also present an analysis of the force sensitivity of an example transducer system to demonstrate identification of synthetic protocols based on desired mechanical properties. These results highlight the usefulness of this simple model as an aid for the design of a new class of compact and tunable nanomechanical force transducers.

Identification and design of novel polymer-based mechanical transducers: A nano-structural model for thin film indentation

International Nuclear Information System (INIS)

Villanueva, Joshua; Huang, Qian; Sirbuly, Donald J.

2014-01-01

Mechanical characterization is important for understanding small-scale systems and developing devices, particularly at the interface of biology, medicine, and nanotechnology. Yet, monitoring sub-surface forces is challenging with current technologies like atomic force microscopes (AFMs) or optical tweezers due to their probe sizes and sophisticated feedback mechanisms. An alternative transducer design relying on the indentation mechanics of a compressible thin polymer would be an ideal system for more compact and versatile probes, facilitating measurements in situ or in vivo. However, application-specific tuning of a polymer's mechanical properties can be burdensome via experimental optimization. Therefore, efficient transducer design requires a fundamental understanding of how synthetic parameters such as the molecular weight and grafting density influence the bulk material properties that determine the force response. In this work, we apply molecular-level polymer scaling laws to a first order elastic foundation model, relating the conformational state of individual polymer chains to the macroscopic compression of thin film systems. A parameter sweep analysis was conducted to observe predicted model trends under various system conditions and to understand how nano-structural elements influence the material stiffness. We validate the model by comparing predicted force profiles to experimental AFM curves for a real polymer system and show that it has reasonable predictive power for initial estimates of the force response, displaying excellent agreement with experimental force curves. We also present an analysis of the force sensitivity of an example transducer system to demonstrate identification of synthetic protocols based on desired mechanical properties. These results highlight the usefulness of this simple model as an aid for the design of a new class of compact and tunable nanomechanical force transducers.

Modelling Polymer Deformation during 3D Printing

Science.gov (United States)

McIlroy, Claire; Olmsted, Peter

Three-dimensional printing has the potential to transform manufacturing processes, yet improving the strength of printed parts, to equal that of traditionally-manufactured parts, remains an underlying issue. The fused deposition modelling technique involves melting a thermoplastic, followed by layer-by-layer extrusion to fabricate an object. The key to ensuring strength at the weld between layers is successful inter-diffusion. However, prior to welding, both the extrusion process and the cooling temperature profile can significantly deform the polymer micro-structure and, consequently, how well the polymers are able to ``re-entangle'' across the weld. In particular, polymer alignment in the flow can cause de-bonding of the layers and create defects. We have developed a simple model of the non-isothermal extrusion process to explore the effects that typical printing conditions and material rheology have on the conformation of a polymer melt. In particular, we incorporate both stretch and orientation using the Rolie-Poly constitutive equation to examine the melt structure as it flows through the nozzle, the subsequent alignment with the build plate and the resulting deformation due to the fixed nozzle height, which is typically less than the nozzle radius.

Microchip Flow Cytometer with Integrated Polymer Optical Elements for Measurement of Scattered Light

DEFF Research Database (Denmark)

Wang, Zhenyu; El-Ali, Jamil; Perch-Nielsen, Ivan Ryberg

2004-01-01

channels to form a complete microchip flow cytometer. All the optical elements, the microfluidic system, and the fiber-to-waveguide couplers were defined in one layer of polymer (SU-8, negative photoresist) by standard photolithography. With only one single mask procedure, all the fabrication and packaging...... processes can be finished in one day. Polystyrene beads were measured in the microchip flow cytometer, and three signals (forward scattering, large angle scattering and extinction) were measured simultaneously for each bead. The average intensities of the forward Scattered light and the incident light...

Toward a Mesoscale Model for the Dynamics of Polymer Solutions

Energy Technology Data Exchange (ETDEWEB)

Miller, G H; Trebotich, D

2006-10-02

To model entire microfluidic systems containing solvated polymers we argue that it is necessary to have a numerical stability constraint governed only by the advective CFL condition. Advancements in the treatment of Kramers bead-rod polymer models are presented to enable tightly-coupled fluid-particle algorithms in the context of system-level modeling.

Using molecular dynamics simulations and finite element method to study the mechanical properties of nanotube reinforced polyethylene and polyketone

Science.gov (United States)

Rouhi, S.; Alizadeh, Y.; Ansari, R.; Aryayi, M.

2015-09-01

Molecular dynamics simulations are used to study the mechanical behavior of single-walled carbon nanotube reinforced composites. Polyethylene and polyketone are selected as the polymer matrices. The effects of nanotube atomic structure and diameter on the mechanical properties of polymer matrix nanocomposites are investigated. It is shown that although adding nanotube to the polymer matrix raises the longitudinal elastic modulus significantly, the transverse tensile and shear moduli do not experience important change. As the previous finite element models could not be used for polymer matrices with the atom types other than carbon, molecular dynamics simulations are used to propose a finite element model which can be used for any polymer matrices. It is shown that this model can predict Young’s modulus with an acceptable accuracy.

Modelling optimization involving different types of elements in finite element analysis

International Nuclear Information System (INIS)

Wai, C M; Rivai, Ahmad; Bapokutty, Omar

2013-01-01

Finite elements are used to express the mechanical behaviour of a structure in finite element analysis. Therefore, the selection of the elements determines the quality of the analysis. The aim of this paper is to compare and contrast 1D element, 2D element, and 3D element used in finite element analysis. A simple case study was carried out on a standard W460x74 I-beam. The I-beam was modelled and analyzed statically with 1D elements, 2D elements and 3D elements. The results for the three separate finite element models were compared in terms of stresses, deformation and displacement of the I-beam. All three finite element models yield satisfactory results with acceptable errors. The advantages and limitations of these elements are discussed. 1D elements offer simplicity although lacking in their ability to model complicated geometry. 2D elements and 3D elements provide more detail yet sophisticated results which require more time and computer memory in the modelling process. It is also found that the choice of element in finite element analysis is influence by a few factors such as the geometry of the structure, desired analysis results, and the capability of the computer

Numerical Modeling and Experimental Study of Elastic-Plastic Behavior of Carbon Nanotubes Reinforced Nanocompsites of PA6/NBR Using a Microfinite Element Model

Directory of Open Access Journals (Sweden)

Mir Hamid Reza Ghoreishy

2014-12-01

Full Text Available A theoretical and experimental study was conducted on the mechanical behavior of nanocomposites based on PA6/NBR thermoplastic elastomer reinforced by single wall carbon nanotubes (SWNTs. The selected samples include 60 and 40% NBR with 0.5, 1.0 and 1.5% SWNT. The modeling methodology was based on the use of two-dimensional "representative volume elements" (RVE. The Abaqus/standard code was employed to carry out the non-linear finite element calculations. Plane stress elements were selected for discretization of the domain. Linear elastic and isotropic hardening elastic-plastic models were utilized to describe the mechanical behaviors of the carbon nanotubes and polymer matrix, respectively. The samples were simultaneously prepared using melt mixing method in a laboratory internal mixer. Different orientations including regular in both longitudinal and transverse directions and random were selected for the nanotubes in the matrix. Also, two structural forms including hollow and solid for the carbon nanotubes were chosen. The highest and lowest predicted moduli were obtained from models with regular orientation in longitudinal and transverse directions, respectively. On the other hand, comparison between the predicted elastic modulus and elastic-plastic behaviors of the samples with their corresponding experimental data revealed that the random orientation in conjunction with hollow structural form gives the best results. Moreover, the selected material model for the thermoplastic elastomer i.e., isotropic hardening can precisely describe the mechanical behavior in both tension and compression modes. It is also concluded that the main source of error in this modeling methodology can be attributed to the effects of interface between polymer and nanotubes and orientation in perpendicular directions.

Finite element analysis of multilayer coextrusion.

Energy Technology Data Exchange (ETDEWEB)

Hopkins, Matthew Morgan; Schunk, Peter Randall; Baer, Thomas A. (Proctor & Gamble Company, West Chester, OH); Mrozek, Randy A. (Army Research Laboratory, Adelphi, MD); Lenhart, Joseph Ludlow (Army Research Laboratory, Adelphi, MD); Rao, Rekha Ranjana; Collins, Robert (Oak Ridge National Laboratory); Mondy, Lisa Ann

2011-09-01

Multilayer coextrusion has become a popular commercial process for producing complex polymeric products from soda bottles to reflective coatings. A numerical model of a multilayer coextrusion process is developed based on a finite element discretization and two different free-surface methods, an arbitrary-Lagrangian-Eulerian (ALE) moving mesh implementation and an Eulerian level set method, to understand the moving boundary problem associated with the polymer-polymer interface. The goal of this work is to have a numerical capability suitable for optimizing and troubleshooting the coextrusion process, circumventing flow instabilities such as ribbing and barring, and reducing variability in layer thickness. Though these instabilities can be both viscous and elastic in nature, for this work a generalized Newtonian description of the fluid is used. Models of varying degrees of complexity are investigated including stability analysis and direct three-dimensional finite element free surface approaches. The results of this work show how critical modeling can be to reduce build test cycles, improve material choices, and guide mold design.

Numerical simulation of a lattice polymer model at its integrable point

International Nuclear Information System (INIS)

Bedini, A; Owczarek, A L; Prellberg, T

2013-01-01

We revisit an integrable lattice model of polymer collapse using numerical simulations. This model was first studied by Blöte and Nienhuis (1989 J. Phys. A: Math. Gen. 22 1415) and it describes polymers with some attraction, providing thus a model for the polymer collapse transition. At a particular set of Boltzmann weights the model is integrable and the exponents ν = 12/23 ≈ 0.522 and γ = 53/46 ≈ 1.152 have been computed via identification of the scaling dimensions x t = 1/12 and x h = −5/48. We directly investigate the polymer scaling exponents via Monte Carlo simulations using the pruned-enriched Rosenbluth method algorithm. By simulating this polymer model for walks up to length 4096 we find ν = 0.576(6) and γ = 1.045(5), which are clearly different from the predicted values. Our estimate for the exponent ν is compatible with the known θ-point value of 4/7 and in agreement with very recent numerical evaluation by Foster and Pinettes (2012 J. Phys. A: Math. Theor. 45 505003). (paper)

Molecular scale modeling of polymer imprint nanolithography.

Science.gov (United States)

Chandross, Michael; Grest, Gary S

2012-01-10

We present the results of large-scale molecular dynamics simulations of two different nanolithographic processes, step-flash imprint lithography (SFIL), and hot embossing. We insert rigid stamps into an entangled bead-spring polymer melt above the glass transition temperature. After equilibration, the polymer is then hardened in one of two ways, depending on the specific process to be modeled. For SFIL, we cross-link the polymer chains by introducing bonds between neighboring beads. To model hot embossing, we instead cool the melt to below the glass transition temperature. We then study the ability of these methods to retain features by removing the stamps, both with a zero-stress removal process in which stamp atoms are instantaneously deleted from the system as well as a more physical process in which the stamp is pulled from the hardened polymer at fixed velocity. We find that it is necessary to coat the stamp with an antifriction coating to achieve clean removal of the stamp. We further find that a high density of cross-links is necessary for good feature retention in the SFIL process. The hot embossing process results in good feature retention at all length scales studied as long as coated, low surface energy stamps are used.

A procedure for calibration and validation of FE modelling of laser-assisted metal to polymer direct joining

Science.gov (United States)

Lambiase, F.; Genna, S.; Kant, R.

2018-01-01

The quality of the joints produced by means of Laser-Assisted Metal to Polymer direct joining (LAMP) is strongly influenced by the temperature field produced during the laser treatment. The main phenomena including the adhesion of the plastic to the metal sheet and the development of bubbles (on the plastic surface) depend on the temperature reached by the polymer at the interface. Such a temperature should be higher than the softening temperature, but lower than the degradation temperature of the polymer. However, the temperature distribution is difficult to be measured by experimental tests since the most polymers (which are transparent to the laser radiation) are often opaque to the infrared wavelength. Thus, infrared analysis involving pyrometers and infrared camera is not suitable for this purpose. On the other hand, thermocouples are difficult to be placed at the interface without influencing the temperature conditions. In this paper, an integrated approach involving both experimental measurements and a Finite Element (FE) model were used to perform such an analysis. LAMP of Polycarbonate and AISI304 stainless steel was performed by means of high power diode laser and the main process parameters i.e. laser power and scanning speed were varied. Comparing the experimental measurements and the FE model prediction of the thermal field, a good correspondence was achieved proving the suitability of the developed model and the proposed calibration procedure to be ready used for process design and optimization.

Measurement and modelling of local phenomena in polymer electrolyte fuel cells; Messung und Modellierung lokaler Phaenomene in Polymer-Elektrolyt-Brennstoffzellen

Energy Technology Data Exchange (ETDEWEB)

Eckl, R.

2007-05-15

Within the scope of this thesis, a new method for in situ current distribution measurement based on printed circuit board technology is developed and applied to polymer electrolyte fuel cells. Using the finite element method, the accuracy of this new approach is compared to conventional techniques and an estimate of the maximum uncertainty of measurement due to lateral currents is given. The effects of variable operating parameters on local electrochemical performance are studied by stationary and dynamic testing of laboratory cells with 100 cm{sup 2} active area. Based on experimental results, load conditions on the anode side are modelled and characteristic water management issues are analysed with the aid of computational fluid dynamics (CFD) simulations. (orig.)

Thermoresistive mechanisms of carbon nanotube/polymer composites

Science.gov (United States)

Cen-Puc, M.; Oliva-Avilés, A. I.; Avilés, F.

2018-01-01

The mechanisms governing thermoresistivity of carbon nanotube (CNT)/polymer composites are theoretically and experimentally investigated. Two modeling approaches are proposed to this aim considering a broad range of CNT concentrations (0.5-50 wt%). In the first model, thermal expansion of the polymer composite is predicted using a finite element model; the resulting CNT-to-CNT separation distance feeds a classical tunneling model to predict the dependence of the electrical resistance with temperature. The second approach uses the general effective medium considering the dilution of the CNT volume fraction due to the thermal expansion of the polymer. Both models predict that the electrical resistance increases with increased temperature (i.e. a positive temperature coefficient of resistance, TCR) for all investigated CNT concentrations, with higher TCRs for lower CNT concentrations. Comparison between modeling outcomes and experimental data suggests that polymer thermal expansion (and tunneling) play a dominant role for low CNT concentrations (≤ 10 wt%) heated above room temperature. On the other hand, for composites at high CNT concentrations (50 wt%) or for freezing temperatures (-110 °C), a negative TCR was experimentally obtained, suggesting that for those conditions the CNT intrinsic thermoresistivity and the electronic conduction between CNTs by thermal activation may play a paramount role.

Models for formation of macroheterogeneous structure in radiation-grafted polymers

International Nuclear Information System (INIS)

Babkin, I.Yu.; Burukhin, S.B.; Maksimov, A.F.

1994-01-01

Mathematical models, which describe the formation of grafted polymer layer with respect to variations in sorption and kinetic characteristics due to the changes in composition of the modified polymer and grafted polymer under variable boundary conditions were obtained. The influence of heat effect of polymerization reaction on concentration profiles was estimated. Taking into account the nonlinear diffusion kinetics, the conditions providing diffuse and step profiles of concentration of grafted polymer in polymer matrix were revealed. Step concentration profiles were shown to be associated with a nonlinear dependence of diffusion and kinetic parameters of polymerization on the composition of modified polymer. 22 refs.; 11 figs.; 2 tabs

Processing, Characterization, and Modeling of Polymer/Clay Nanocomposite Foams

Science.gov (United States)

Jo, Choonghee; Naguib, Hani E.

2007-04-01

The effects of the material parameters and processing conditions on the foam morphologies, and mechanical properties of polymer/clay nanocomposite foams were studied. Microcellular closed-cell nanocomposite foams were manufactured with poly(methylmethacrylate) (PMMA) and high density polyethylene (HDPE), where the nanoclay loadings of 0.5, 1.0, and 2.0 wt% were used. The effect of clay contents and foaming conditions on the volume expansion ratio, cell size, elastic modulus, tensile strength, and elongation at break were investigated and compared between amorphous and semicrystalline polymers. An elastic modulus model for tensile behavior of foams was proposed by using the micromechanics theory. The model was expressed in terms of microstructural properties of polymer and physical properties of the foams. The tensile experimental data of the foams were compared with those predicted by the theoretical model.

Polymer models with optimal good-solvent behavior

Science.gov (United States)

D'Adamo, Giuseppe; Pelissetto, Andrea

2017-11-01

We consider three different continuum polymer models, which all depend on a tunable parameter r that determines the strength of the excluded-volume interactions. In the first model, chains are obtained by concatenating hard spherocylinders of height b and diameter rb (we call them thick self-avoiding chains). The other two models are generalizations of the tangent hard-sphere and of the Kremer-Grest models. We show that for a specific value r* , all models show optimal behavior: asymptotic long-chain behavior is observed for relatively short chains. For r < r* , instead, the behavior can be parametrized by using the two-parameter model, which also describes the thermal crossover close to the θ point. The bonds of the thick self-avoiding chains cannot cross each other, and therefore the model is suited for the investigation of topological properties and for dynamical studies. Such a model also provides a coarse-grained description of double-stranded DNA, so that we can use our results to discuss under which conditions DNA can be considered as a model good-solvent polymer.

Directed walk models of adsorbing semi-flexible polymers subject to an elongational force

Energy Technology Data Exchange (ETDEWEB)

Iliev, G K [Department of Mathematics and Statistics, University of Melbourne, Parkville (Australia); Orlandini, E [Dipartimento di Fisica, CNISM, Universita di Padova, Via Marzolo 8, 35131 Padova (Italy); Whittington, S G [Department of Chemistry, University of Toronto, Toronto (Canada)

2010-08-06

We consider several directed path models of semi-flexible polymers. In each model we associate an energy parameter for every pair of adjacent collinear steps, allowing for a model of a polymer with tunable stiffness. We introduce weightings for vertices or edges in a distinguished plane to model the interaction of a semi-flexible polymer with an impenetrable surface. We also investigate the desorption of such a polymer under the influence of an elongational force and study the order of the associated phase transitions. Using a simple low-temperature theory, we approximate and study the ground state behaviour of the models.

A finite element modeling of a multifunctional hybrid composite beam with viscoelastic materials

Science.gov (United States)

Wang, Ya; Inman, Daniel J.

2013-04-01

The multifunctional hybrid composite structure studied here consists of a ceramic outer layer capable of withstanding high temperatures, a functionally graded ceramic layer combining shape memory alloy (SMA) properties of NiTi together with Ti2AlC (called Graded Ceramic/Metal Composite, or GCMeC), and a high temperature sensor patch, followed by a polymer matrix composite laced with vascular cooling channels all held together with various epoxies. Due to the recoverable nature of SMA and adhesive properties of Ti2AlC, the damping behavior of the GCMeC is largely viscoelastic. This paper presents a finite element formulation for this multifunctional hybrid structure with embedded viscoelastic material. In order to implement the viscoelastic model into the finite element formulation, a second order three parameter Golla-Hughes-McTavish (GHM) method is used to describe the viscoelastic behavior. Considering the parameter identification, a strategy to estimate the fractional order of the time derivative and the relaxation time is outlined. The curve-fitting aspects of both GHM and ADF show good agreement with experimental data obtained from dynamic mechanics analysis. The performance of the finite element of the layered multifunctional beam is verified through experimental model analysis.

Kinetics approach to modeling of polymer additive degradation in lubricants

Institute of Scientific and Technical Information of China (English)

llyaI.KUDISH; RubenG.AIRAPETYAN; Michael; J.; COVITCH

2001-01-01

A kinetics problem for a degrading polymer additive dissolved in a base stock is studied.The polymer degradation may be caused by the combination of such lubricant flow parameters aspressure, elongational strain rate, and temperature as well as lubricant viscosity and the polymercharacteristics (dissociation energy, bead radius, bond length, etc.). A fundamental approach tothe problem of modeling mechanically induced polymer degradation is proposed. The polymerdegradation is modeled on the basis of a kinetic equation for the density of the statistical distribu-tion of polymer molecules as a function of their molecular weight. The integrodifferential kineticequation for polymer degradation is solved numerically. The effects of pressure, elongational strainrate, temperature, and lubricant viscosity on the process of lubricant degradation are considered.The increase of pressure promotes fast degradation while the increase of temperature delaysdegradation. A comparison of a numerically calculated molecular weight distribution with an ex-perimental one obtained in bench tests showed that they are in excellent agreement with eachother.

A model for hydrolytic degradation and erosion of biodegradable polymers.

Science.gov (United States)

Sevim, Kevser; Pan, Jingzhe

2018-01-15

For aliphatic polyesters such as PLAs and PGAs, there is a strong interplay between the hydrolytic degradation and erosion - degradation leads to a critically low molecular weight at which erosion starts. This paper considers the underlying physical and chemical processes of hydrolytic degradation and erosion. Several kinetic mechanisms are incorporated into a mathematical model in an attempt to explain different behaviours of mass loss observed in experiments. In the combined model, autocatalytic hydrolysis, oligomer production and their diffusion are considered together with surface and interior erosion using a set of differential equations and Monte Carlo technique. Oligomer and drug diffusion are modelled using Fick's law with the diffusion coefficients dependent on porosity. The porosity is due to the formation of cavities which are a result of polymer erosion. The model can follow mass loss and drug release up to 100%, which cannot be explained using a simple reaction-diffusion. The model is applied to two case studies from the literature to demonstrate its validity. The case studies show that a critical molecular weight for the onset of polymer erosion and an incubation period for the polymer dissolution are two critical factors that need to be considered when predicting mass loss and drug release. In order to design bioresorbable implants, it is important to have a mathematical model to predict polymer degradation and corresponding drug release. However, very different behaviours of polymer degradation have been observed and there is no single model that can capture all these behaviours. For the first time, the model presented in this paper is capable of capture all these observed behaviours by switching on and off different underlying mechanisms. Unlike the existing reaction-diffusion models, the model presented here can follow the degradation and drug release all the way to the full disappearance of an implant. Crown Copyright © 2017. Published by

Relaxation model of radiation-induced conductivity in polymers

Science.gov (United States)

Zhutayeva, Yu. R.; Khatipov, S. A.

1999-05-01

The paper suggests a relaxation model of radiation-induced conductivity (RIC) in polymers. According to the model, the transfer of charges generated in the polymer volume by ionizing radiation takes place with the participation of molecular relaxation processes. The mechanism of electron transport consists in the transfer of the charge directly between traps when they draw close to one another due to the rotation of macromolecule segments. The numerical solutions of the corresponding kinetic equations for different distribution functions Q( τ) of the times of molecular relaxation and for different functions of the probability P( τ, τ') of charge transfer in the `overlapping' regions of the diffusion spheres of the segments are analyzed. The relaxation model provides an explanation of the non-Arrhenius behavior of the RIC temperature dependence, the power dependence of RIC on the dose rate with a power index in the interval 0.5-1.0, the appearance of maxima in the curves of the RIC temporal dependence and their irreversible character in the region of large dose rates (more than 1 Gy/s). The model can be used for interpreting polymer RIC in conditions of kinetic mobility of macromolecules.

Ionic polymer-metal composite torsional sensor: physics-based modeling and experimental validation

Science.gov (United States)

Aidi Sharif, Montassar; Lei, Hong; Khalid Al-Rubaiai, Mohammed; Tan, Xiaobo

2018-07-01

Ionic polymer-metal composites (IPMCs) have intrinsic sensing and actuation properties. Typical IPMC sensors are in the shape of beams and only respond to stimuli acting along beam-bending directions. Rod or tube-shaped IPMCs have been explored as omnidirectional bending actuators or sensors. In this paper, physics-based modeling is studied for a tubular IPMC sensor under pure torsional stimulus. The Poisson–Nernst–Planck model is used to describe the fundamental physics within the IPMC, where it is hypothesized that the anion concentration is coupled to the sum of shear strains induced by the torsional stimulus. Finite element simulation is conducted to solve for the torsional sensing response, where some of the key parameters are identified based on experimental measurements using an artificial neural network. Additional experimental results suggest that the proposed model is able to capture the torsional sensing dynamics for different amplitudes and rates of the torsional stimulus.

Equivalent parameter model of 1-3 piezocomposite with a sandwich polymer

Science.gov (United States)

Zhang, Yanjun; Wang, Likun; Qin, Lei

2018-06-01

A theoretical model was developed to investigate the performance of 1-3 piezoelectric composites with a sandwich polymer. Effective parameters, such as the electromechanical coupling factor, longitudinal velocity, and characteristic acoustic impedance of the piezocomposite, were predicted using the developed model. The influences of volume fractions and components of the polymer phase on the effective parameters of the piezoelectric composite were studied. The theoretical model was verified experimentally. The proposed model can reproduce the effective parameters of 1-3 piezoelectric composites with a sandwich polymer in the thickness mode. The measured electromechanical coupling factor was improved by more than 9.8% over the PZT/resin 1-3 piezoelectric composite.

Finite element analysis of electroactive polymer and magnetoactive elastomer based actuation for origami folding

Science.gov (United States)

Zhang, Wei; Ahmed, Saad; Masters, Sarah; Ounaies, Zoubeida; Frecker, Mary

2017-10-01

The incorporation of smart materials such as electroactive polymers and magnetoactive elastomers in origami structures can result in active folding using external electric and magnetic stimuli, showing promise in many origami-inspired engineering applications. In this study, 3D finite element analysis (FEA) models are developed using COMSOL Multiphysics software for three configurations that incorporate a combination of active and passive material layers, namely: (1) a single-notch unimorph folding configuration actuated using only external electric field, (2) a double-notch unimorph folding configuration actuated using only external electric field, and (3) a bifold configuration which is actuated using multi-field (electric and magnetic) stimuli. The objectives of the study are to verify the effectiveness of the FEA models to simulate folding behavior and to investigate the influence of geometric parameters on folding quality. Equivalent mechanical pressure and surface stress are used as external loads in the FEA to simulate electric and magnetic fields, respectively. Compared quantitatively with experimental data, FEA captured the folding performance of electric actuation well for notched configurations and magnetic actuation for a bifold structure, but underestimated electric actuation for the bifold structure. By investigating the impact of geometric parameters and locations to place smart materials, FEA can be used in design, avoiding trial-and-error iterations of experiments.

Prediction of Elastic Constants of the Fuzzy Fibre Reinforced Polymer Using Computational Micromechanics

Science.gov (United States)

Pawlik, Marzena; Lu, Yiling

2018-05-01

Computational micromechanics is a useful tool to predict properties of carbon fibre reinforced polymers. In this paper, a representative volume element (RVE) is used to investigate a fuzzy fibre reinforced polymer. The fuzzy fibre results from the introduction of nanofillers in the fibre surface. The composite being studied contains three phases, namely: the T650 carbon fibre, the carbon nanotubes (CNTs) reinforced interphase and the epoxy resin EPIKOTE 862. CNTs are radially grown on the surface of the carbon fibre, and thus resultant interphase composed of nanotubes and matrix is transversely isotropic. Transversely isotropic properties of the interphase are numerically implemented in the ANSYS FEM software using element orientation command. Obtained numerical predictions are compared with the available analytical models. It is found that the CNTs interphase significantly increased the transverse mechanical properties of the fuzzy fibre reinforced polymer. This extent of enhancement changes monotonically with the carbon fibre volume fraction. This RVE model enables to investigate different orientation of CNTs in the fuzzy fibre model.

Imulation of polymer forming processes - addressing industrial needs

International Nuclear Information System (INIS)

Thibault, F.; DiRaddo, R.

2011-01-01

The objective of this paper is to present the development of simulation and design optimization capabilities, for polymer forming processes, in the context of addressing industrial needs. Accomplishments generated from close to twenty years of research in this field, at the National Research Council (NRC), are presented. Polymer forming processes such as extrusion blow moulding, stretch blow moulding and thermoforming have been the focus of the work, yet the research is extendable to similar polymer forming operations such as micro-blow moulding, sheet blow moulding and composites stamping. The research considers material models, process sequence integration and design optimization, derivative processes and 3D finite elements with multi-body contact.

Experimental and modelling studies of the shape memory properties of amorphous polymer network composites

International Nuclear Information System (INIS)

Arrieta, J S; Diani, J; Gilormini, P

2014-01-01

Shape memory polymer composites (SMPCs) have become an important way to leverage improvements in the development of applications featuring shape memory polymers (SMPs). In this study, an amorphous SMP matrix has been filled with different types of reinforcements. An experimental set of results is presented and then compared to three-dimensional (3D) finite-element simulations. Thermomechanical shape memory cycles were performed in uniaxial tension. The fillers effect was studied in stress-free and constrained-strain recoveries. Experimental observations indicate complete shape recovery and put in evidence the increased sensitivity of constrained length stress recoveries to the heating ramp on the tested composites. The simulations reproduced a simplified periodic reinforced composite and used a model for the matrix material that has been previously tested on regular SMPs. The latter combines viscoelasticity at finite strain and time-temperature superposition. The simulations easily allow representation of the recovery properties of a reinforced SMP. (paper)

AMEM-ADL Polymer Migration Estimation Model User's Guide

Science.gov (United States)

The user's guide of the Arthur D. Little Polymer Migration Estimation Model (AMEM) provides the information on how the model estimates the fraction of a chemical additive that diffuses through polymeric matrices.

Statistical models and NMR analysis of polymer microstructure

Science.gov (United States)

Statistical models can be used in conjunction with NMR spectroscopy to study polymer microstructure and polymerization mechanisms. Thus, Bernoullian, Markovian, and enantiomorphic-site models are well known. Many additional models have been formulated over the years for additional situations. Typica...

Multiscale approach to equilibrating model polymer melts

DEFF Research Database (Denmark)

Svaneborg, Carsten; Ali Karimi-Varzaneh, Hossein; Hojdis, Nils

2016-01-01

We present an effective and simple multiscale method for equilibrating Kremer Grest model polymer melts of varying stiffness. In our approach, we progressively equilibrate the melt structure above the tube scale, inside the tube and finally at the monomeric scale. We make use of models designed...

Modeling of nanosecond pulsed laser processing of polymers in air and water

DEFF Research Database (Denmark)

Marla, Deepak; Zhang, Yang; Hattel, Jesper H.

2018-01-01

radiation (λ = 1064 nm) of nanosecond pulse duration. The laser–polymer interaction at such wavelengths is purely photo-thermal in nature and the laser–plasma interaction is assumed to occur mainly by inverse-bremsstrahlung photon absorption. The computational model is based on the finite volume method......Laser ablation of polymers in water is known to generate distinct surface characteristics as compared to that in air. In order to understand the role of ambient media during laser ablation of polymers, this paper aims to develop a physics-based model of the process considering the effect of ambient...... media. Therefore, in the present work, models are developed for laser ablation of polymers in air and water considering all the relevant physical phenomena such as laser–polymer interaction, plasma generation, plasma expansion and plasma shielding. The current work focuses on near-infrared laser...

End to end distribution functions for a class of polymer models

International Nuclear Information System (INIS)

Khandekar, D.C.; Wiegel, F.W.

1988-01-01

The two point end-to-end distribution functions for a class of polymer models have been obtained within the first cumulant approximation. The trial distribution function this purpose is chosen to correspond to a general non-local quadratic functional. An Exact expression for the trial distribution function is obtained. It is pointed out that these trial distribution functions themselves can be used to study certain aspects of the configurational behaviours of polymers. These distribution functions are also used to obtain the averaged mean square size 2 > of a polymer characterized by the non-local quadratic potential energy functional. Finally, we derive an analytic expression for 2 > of a polyelectrolyte model and show that for a long polymer a weak electrostatic interaction does not change the behaviour of 2 > from that of a free polymer. (author). 16 refs

Molecular modeling of polymer composite-analyte interactions in electronic nose sensors

Science.gov (United States)

Shevade, A. V.; Ryan, M. A.; Homer, M. L.; Manfreda, A. M.; Zhou, H.; Manatt, K. S.

2003-01-01

We report a molecular modeling study to investigate the polymer-carbon black (CB) composite-analyte interactions in resistive sensors. These sensors comprise the JPL electronic nose (ENose) sensing array developed for monitoring breathing air in human habitats. The polymer in the composite is modeled based on its stereoisomerism and sequence isomerism, while the CB is modeled as uncharged naphthalene rings with no hydrogens. The Dreiding 2.21 force field is used for the polymer, solvent molecules and graphite parameters are assigned to the carbon black atoms. A combination of molecular mechanics (MM) and molecular dynamics (NPT-MD and NVT-MD) techniques are used to obtain the equilibrium composite structure by inserting naphthalene rings in the polymer matrix. Polymers considered for this work include poly(4-vinylphenol), polyethylene oxide, and ethyl cellulose. Analytes studied are representative of both inorganic and organic compounds. The results are analyzed for the composite microstructure by calculating the radial distribution profiles as well as for the sensor response by predicting the interaction energies of the analytes with the composites. c2003 Elsevier Science B.V. All rights reserved.

Entanglement effects in model polymer networks

Science.gov (United States)

Everaers, R.; Kremer, K.

The influence of topological constraints on the local dynamics in cross-linked polymer melts and their contribution to the elastic properties of rubber elastic systems are a long standing problem in statistical mechanics. Polymer networks with diamond lattice connectivity (Everaers and Kremer 1995, Everaers and Kremer 1996a) are idealized model systems which isolate the effect of topology conservation from other sources of quenched disorder. We study their behavior in molecular dynamics simulations under elongational strain. In our analysis we compare the measured, purely entropic shear moduli G to the predictions of statistical mechanical models of rubber elasticity, making extensive use of the microscopic structural and topological information available in computer simulations. We find (Everaers and Kremer 1995) that the classical models of rubber elasticity underestimate the true change in entropy in a deformed network significantly, because they neglect the tension along the contour of the strands which cannot relax due to entanglements (Everaers and Kremer (in preparation)). This contribution and the fluctuations in strained systems seem to be well described by the constrained mode model (Everaers 1998) which allows to treat the crossover from classical rubber elasticity to the tube model for polymer networks with increasing strand length within one transparant formalism. While this is important for the description of the effects we try to do a first quantitative step towards their explanation by topological considerations. We show (Everaers and Kremer 1996a) that for the comparatively short strand lengths of our diamond networks the topology contribution to the shear modulus is proportional to the density of entangled mesh pairs with non-zero Gauss linking number. Moreover, the prefactor can be estimated consistently within a rather simple model developed by Vologodskii et al. and by Graessley and Pearson, which is based on the definition of an entropic

Discovery of Antibiotics-derived Polymers for Gene Delivery using Combinatorial Synthesis and Cheminformatics Modeling

Science.gov (United States)

Potta, Thrimoorthy; Zhen, Zhuo; Grandhi, Taraka Sai Pavan; Christensen, Matthew D.; Ramos, James; Breneman, Curt M.; Rege, Kaushal

2014-01-01

We describe the combinatorial synthesis and cheminformatics modeling of aminoglycoside antibiotics-derived polymers for transgene delivery and expression. Fifty-six polymers were synthesized by polymerizing aminoglycosides with diglycidyl ether cross-linkers. Parallel screening resulted in identification of several lead polymers that resulted in high transgene expression levels in cells. The role of polymer physicochemical properties in determining efficacy of transgene expression was investigated using Quantitative Structure-Activity Relationship (QSAR) cheminformatics models based on Support Vector Regression (SVR) and ‘building block’ polymer structures. The QSAR model exhibited high predictive ability, and investigation of descriptors in the model, using molecular visualization and correlation plots, indicated that physicochemical attributes related to both, aminoglycosides and diglycidyl ethers facilitated transgene expression. This work synergistically combines combinatorial synthesis and parallel screening with cheminformatics-based QSAR models for discovery and physicochemical elucidation of effective antibiotics-derived polymers for transgene delivery in medicine and biotechnology. PMID:24331709

Polymer dynamics from synthetic polymers to proteins

Indian Academy of Sciences (India)

Keywords. Polymer dynamics; reptation; domain dynamics biomolecules. Abstract. Starting from the standard model of polymer motion - the Rouse model - we briefly present some key experimental results on the mesoscopic dynamics of polymer systems. We touch the role of topological confinement as expressed in the ...

Viscoelastic characterization of polymer melts with a new membrane inflation rheometer

DEFF Research Database (Denmark)

Rasmussen, Henrik K.; Christensen, Jens Horslund; Gøttsche, Søren

1999-01-01

The constitutive equation of high impact polystyrene (HIPS) has been obtained from experimental measurements of membrane inflation in a cylinder using finite element simulations, based on the 3D Lagrangian Integral Method. The polymer melt rheology of HIPS is modelled as a single integral model...

Implicit implementation and consistent tangent modulus of a viscoplastic model for polymers

OpenAIRE

ACHOUR-RENAULT, Nadia; CHATZIGEORGIOU, George; MERAGHNI, Fodil; CHEMISKY, Yves; FITOUSSI, Joseph

2015-01-01

In this work, the phenomenological viscoplastic DSGZ model[Duan, Y., Saigal, A., Greif, R., Zimmerman, M. A., 2001. A Uniform Phenomenological Constitutive Model for Glassy and Semicrystalline Polymers. Polymer Engineering and Science 41 (8), 1322-1328], developed for glassy or semi-crystalline polymers, is numerically implemented in a three dimensional framework, following an implicit formulation. The computational methodology is based on the radial return mapping algorithm. This implicit fo...

Dynamical heterogeneities and mechanical non-linearities: Modeling the onset of plasticity in polymer in the glass transition.

Science.gov (United States)

Masurel, R J; Gelineau, P; Lequeux, F; Cantournet, S; Montes, H

2017-12-27

In this paper we focus on the role of dynamical heterogeneities on the non-linear response of polymers in the glass transition domain. We start from a simple coarse-grained model that assumes a random distribution of the initial local relaxation times and that quantitatively describes the linear viscoelasticity of a polymer in the glass transition regime. We extend this model to non-linear mechanics assuming a local Eyring stress dependence of the relaxation times. Implementing the model in a finite element mechanics code, we derive the mechanical properties and the local mechanical fields at the beginning of the non-linear regime. The model predicts a narrowing of distribution of relaxation times and the storage of a part of the mechanical energy --internal stress-- transferred to the material during stretching in this temperature range. We show that the stress field is not spatially correlated under and after loading and follows a Gaussian distribution. In addition the strain field exhibits shear bands, but the strain distribution is narrow. Hence, most of the mechanical quantities can be calculated analytically, in a very good approximation, with the simple assumption that the strain rate is constant.

Viscoelasticity in Polymers: Phenomenological to Molecular Mathematical Modelling

National Research Council Canada - National Science Library

Banks, H. T; Luke, N. S

2006-01-01

We report on two recent advances in the modelling of viscoelastic polymers: (i) a new constitutive model which combines the virtual stick-slip continuum "molecular-based" ideas of Johnson and Stacer with the Rouse bead chain ideas; (ii...

Modeling CO2 Laser Ablative Impulse with Polymers

International Nuclear Information System (INIS)

Sinko, John E.; Phipps, Claude R.; Sasoh, Akihiro

2010-01-01

Laser ablation vaporization models have usually ignored the spatial dependence of the laser beam. Here, we consider effects from modeling using a Gaussian beam for both photochemical and photothermal conditions. The modeling results are compared to experimental and literature data for CO 2 laser ablation of the polymer polyoxymethylene under vacuum, and discussed in terms of the ablated mass areal density and momentum coupling coefficient. Extending the scope of discussion, laser ablative impulse generation research has lacked a cohesive strategy for linking the vaporization and plasma regimes. Existing models, mostly formulated for ultraviolet laser systems or metal targets, appear to be inappropriate or impractical for applications requiring CO 2 laser ablation of polymers. A recently proposed method for linking the vaporization and plasma regimes for analytical modeling is addressed here along with the implications of its use. Key control parameters are considered, along with the major propulsion parameters needed for laser ablation propulsion modeling.

Ultrasonically assisted drilling: A finite-element model incorporating acoustic softening effects

International Nuclear Information System (INIS)

Phadnis, V A; Roy, A; Silberschmidt, V V

2013-01-01

Ultrasonically assisted drilling (UAD) is a novel machining technique suitable for drilling in hard-to-machine quasi-brittle materials such as carbon fibre reinforced polymer composites (CFRP). UAD has been shown to possess several advantages compared to conventional drilling (CD), including reduced thrust forces, diminished burr formation at drill exit and an overall improvement in roundness and surface finish of the drilled hole. Recently, our in-house experiments of UAD in CFRP composites demonstrated remarkable reductions in thrust-force and torque measurements (average force reductions in excess of 80%) when compared to CD with the same machining parameters. In this study, a 3D finite-element model of drilling in CFRP is developed. In order to model acoustic (ultrasonic) softening effects, a phenomenological model, which accounts for ultrasonically induced plastic strain, was implemented in ABAQUS/Explicit. The model also accounts for dynamic frictional effects, which also contribute to the overall improved machining characteristics in UAD. The model is validated with experimental findings, where an excellent correlation between the reduced thrust force and torque magnitude was achieved

Failure of structural elements made of polymer supported composite materials during the multiyear natural aging

Science.gov (United States)

Blinkov, Pavel; Ogorodov, Leonid; Grabovyy, Peter

2018-03-01

Modern high-rise construction introduces a number of limitations and tasks. In addition to durability, comfort and profitability, projects should take into account energy efficiency and environmental problems. Polymer building materials are used as substitutes for materials such as brick, concrete, metal, wood and glass, and in addition to traditional materials. Plastic materials are light, can be formed into complex shapes, durable and low, and also possess a wide range of properties. Plastic materials are available in various forms, colors and textures and require minimal or no color. They are resistant to heat transfer and diffusion of moisture and do not suffer from metal corrosion or microbial attack. Polymeric materials, including thermoplastics, thermoset materials and wood-polymer composites, have many structural and non-structural applications in the construction industry. They provide unique and innovative solutions at a low cost, and their use is likely to grow in the future. A number of polymer composite materials form complex material compositions, which are applied in the construction in order to analyze the processes of damage accumulation under the conditions of complex nonstationary loading modes, and to determine the life of structural elements considering the material aging. This paper present the results of tests on short-term compression loading with a deformation rate of v = 2 mm/min using composite samples of various shapes and sizes.

Computational Design of Molecularly Imprinted Polymers

Science.gov (United States)

Subrahmanyam, Sreenath; Piletsky, Sergey A.

Artificial receptors have been in use for several decades as sensor elements, in affinity separation, and as models for investigation of molecular recognition. Although there have been numerous publications on the use of molecular modeling in characterization of their affinity and selectivity, very few attempts have been made on the application of molecular modeling in computational design of synthetic receptors. This chapter discusses recent successes in the use of computational design for the development of one particular branch of synthetic receptors - molecularly imprinted polymers.

Finite element modeling of reinforced concrete beams with a hybrid combination of steel and aramid reinforcement

International Nuclear Information System (INIS)

Hawileh, R.A.

2015-01-01

Highlights: • Modeling of concrete beams reinforced steel and FRP bars. • Developed finite element models achieved good results. • The models are validated via comparison with experimental results. • Parametric studies are performed. - Abstract: Corrosion of steel bars has an adverse effect on the life-span of reinforced concrete (RC) members and is usually associated with crack development in RC beams. Fiber reinforced polymer (FRP) bars have been recently used to reinforce concrete members in flexure due to their high tensile strength and superior corrosion resistance properties. However, FRP materials are brittle in nature, thus RC beams reinforced with such materials would exhibit a less ductile behavior when compared to similar members reinforced with conventional steel reinforcement. Recently, researchers investigated the performance of concrete beams reinforced with a hybrid combination of steel and Aramid Fiber Reinforced Polymer (AFRP) reinforcement to maintain a reasonable level of ductility in such members. The function of the AFRP bars is to increase the load-carrying capacity, while the function of the steel bars is to ensure ductility of the flexural member upon yielding in tension. This paper presents a three-dimensional (3D) finite element (FE) model that predicted the load versus mid-span deflection response of tested RC beams conducted by other researchers with a hybrid combination of steel and AFRP bars. The developed FE models account for the constituent material nonlinearities and bond–slip behavior between the reinforcing bars and adjacent concrete surfaces. It was concluded that the developed models can accurately capture the behavior and predicts the load-carrying capacity of such RC members. In addition, a parametric study is conducted using the validated models to investigate the effect of AFRP bar size, FRP material type, bond–slip action, and concrete compressive strength on the performance of concrete beams when reinforced

Thermodynamic admissibility of the extended Pom-Pom model for branched polymers

NARCIS (Netherlands)

Soulages, J.; Hütter, M.; Öttinger, H.C.

2006-01-01

The thermodynamic consistency of the eXtended Pom-Pom (XPP) model for branched polymers of Verbeeten et al. [W.M.H. Verbeeten, G.W.M. Peters, F.P.T. Baaijens, Differential constitutive equations for polymer melts: the extended pom-pom model, J. Rheol. 45 (4) (2001) 823–843; W.M.H. Verbeeten, G.W.M.

Non standard analysis, polymer models, quantum fields

International Nuclear Information System (INIS)

Albeverio, S.

1984-01-01

We give an elementary introduction to non standard analysis and its applications to the theory of stochastic processes. This is based on a joint book with J.E. Fenstad, R. Hoeegh-Krohn and T. Lindstroeem. In particular we give a discussion of an hyperfinite theory of Dirichlet forms with applications to the study of the Hamiltonian for a quantum mechanical particle in the potential created by a polymer. We also discuss new results on the existence of attractive polymer measures in dimension d 1 2 phi 2 2 )sub(d)-model of interacting quantum fields. (orig.)

Drying of semicrystalline polymers: Mathematical modeling and experimental characterization of poly(vinyl alcohol) films

OpenAIRE

Wong, Sim-Siong; Altınkaya, Sacide; Mallapragada, Surya K.

2004-01-01

A mathematical model was developed to predict the drying mechanism of semicrystalline polymers involving multiple solvents. Since drying of semicrystalline polymers can be accompanied by changes in polymer degree of crystallinity, the model integrates crystallization kinetics and the Vrentas-Duda diffusion model to provide a better understanding of the mechanism. The model considers the effect of external conditions such as temperature, film shrinkage and diffusion and evaporation of multiple...

Process modeling of conductivity in nanocomposites based on reticulated polymers and carbon nanotubes

International Nuclear Information System (INIS)

Dolgoshej, V.B.; Korskanov, V.V.; Karpova, I.L.; Bardash, L.V.

2012-01-01

The dependences of electric conductivities of thermosetting polymer nanocomposites based on epoxy polymer and polycyanurate filled by carbon nanotubes were investigated. Low values of percolation threshold at volume fraction of carbon nanotubes from 0.001 to 0.002 were observed for all samples.Absolute values of the percolation threshold are in good agreement with the results of mathematical modeling. It is established that electrical properties of thermosetting polymer nanocomposites can be characterized in the frame of the same theoretical model despite difference in polymers properties

Polymer crowding and shape distributions in polymer-nanoparticle mixtures

Energy Technology Data Exchange (ETDEWEB)

Lim, Wei Kang; Denton, Alan R., E-mail: alan.denton@ndsu.edu [Department of Physics, North Dakota State University, Fargo, North Dakota 58108-6050 (United States)

2014-09-21

Macromolecular crowding can influence polymer shapes, which is important for understanding the thermodynamic stability of polymer solutions and the structure and function of biopolymers (proteins, RNA, DNA) under confinement. We explore the influence of nanoparticle crowding on polymer shapes via Monte Carlo simulations and free-volume theory of a coarse-grained model of polymer-nanoparticle mixtures. Exploiting the geometry of random walks, we model polymer coils as effective penetrable ellipsoids, whose shapes fluctuate according to the probability distributions of the eigenvalues of the gyration tensor. Accounting for the entropic cost of a nanoparticle penetrating a larger polymer coil, we compute the crowding-induced shift in the shape distributions, radius of gyration, and asphericity of ideal polymers in a theta solvent. With increased nanoparticle crowding, we find that polymers become more compact (smaller, more spherical), in agreement with predictions of free-volume theory. Our approach can be easily extended to nonideal polymers in good solvents and used to model conformations of biopolymers in crowded environments.

Polymer crowding and shape distributions in polymer-nanoparticle mixtures

International Nuclear Information System (INIS)

Lim, Wei Kang; Denton, Alan R.

2014-01-01

Macromolecular crowding can influence polymer shapes, which is important for understanding the thermodynamic stability of polymer solutions and the structure and function of biopolymers (proteins, RNA, DNA) under confinement. We explore the influence of nanoparticle crowding on polymer shapes via Monte Carlo simulations and free-volume theory of a coarse-grained model of polymer-nanoparticle mixtures. Exploiting the geometry of random walks, we model polymer coils as effective penetrable ellipsoids, whose shapes fluctuate according to the probability distributions of the eigenvalues of the gyration tensor. Accounting for the entropic cost of a nanoparticle penetrating a larger polymer coil, we compute the crowding-induced shift in the shape distributions, radius of gyration, and asphericity of ideal polymers in a theta solvent. With increased nanoparticle crowding, we find that polymers become more compact (smaller, more spherical), in agreement with predictions of free-volume theory. Our approach can be easily extended to nonideal polymers in good solvents and used to model conformations of biopolymers in crowded environments

Structural modeling techniques by finite element method

International Nuclear Information System (INIS)

Kang, Yeong Jin; Kim, Geung Hwan; Ju, Gwan Jeong

1991-01-01

This book includes introduction table of contents chapter 1 finite element idealization introduction summary of the finite element method equilibrium and compatibility in the finite element solution degrees of freedom symmetry and anti symmetry modeling guidelines local analysis example references chapter 2 static analysis structural geometry finite element models analysis procedure modeling guidelines references chapter 3 dynamic analysis models for dynamic analysis dynamic analysis procedures modeling guidelines and modeling guidelines.

Method of rheological characterization of polymer materials by identification of the prony viscoelastic model according to data of static and dynamic accelerated tests

Science.gov (United States)

Shil'ko, S. V.; Gavrilenko, S. L.; Panin, S. V.; Alexenko, V. O.

2017-12-01

A method for determining rheological parameters of the Prony model describing the process of viscoelastic deformation of a material was developed based on the results of dynamic mechanical analysis. For the approbation of the method, static (uniaxial tension) and dynamic (three-point bending) mechanical tests of polymer composites were carried out. Based on the analytical dependence of the storage modulus on the parameters of the Prony model, the parameters of the shear function are determined. The results of the static and dynamic analysis are in good agreement. The proposed technique allows us to accelerate the determination of rheological parameters of polymer materials and recommend it to the calculation of the stress-strain state of structural elements and friction joints during their long operation at elevated temperature.

Implementation of a finite element analysis procedure for structural analysis of shape memory behaviour of fibre reinforced shape memory polymer composites

Science.gov (United States)

Azzawi, Wessam Al; Epaarachchi, J. A.; Islam, Mainul; Leng, Jinsong

2017-12-01

Shape memory polymers (SMPs) offer a unique ability to undergo a substantial shape deformation and subsequently recover the original shape when exposed to a particular external stimulus. Comparatively low mechanical properties being the major drawback for extended use of SMPs in engineering applications. However the inclusion of reinforcing fibres in to SMPs improves mechanical properties significantly while retaining intrinsic shape memory effects. The implementation of shape memory polymer composites (SMPCs) in any engineering application is a unique task which requires profound materials and design optimization. However currently available analytical tools have critical limitations to undertake accurate analysis/simulations of SMPC structures and slower derestrict transformation of breakthrough research outcomes to real-life applications. Many finite element (FE) models have been presented. But majority of them require a complicated user-subroutines to integrate with standard FE software packages. Furthermore, those subroutines are problem specific and difficult to use for a wider range of SMPC materials and related structures. This paper presents a FE simulation technique to model the thermomechanical behaviour of the SMPCs using commercial FE software ABAQUS. Proposed technique incorporates material time-dependent viscoelastic behaviour. The ability of the proposed technique to predict the shape fixity and shape recovery was evaluated by experimental data acquired by a bending of a SMPC cantilever beam. The excellent correlation between the experimental and FE simulation results has confirmed the robustness of the proposed technique.

Polymer Nanocomposites for Wind Energy Applications: Perspectives and Computational Modeling

DEFF Research Database (Denmark)

Mishnaevsky, Leon; Zhou, H.W.; Peng, R.D.

2013-01-01

Strength and reliability of wind blades produced from polymer composites are the important preconditions for the successful development of wind energy. One of the ways to increase the reliability and lifetime of polymer matrix composites is the nanoengineering of matrix or fiber/matrix interfaces...... in these composites. The potential and results of nanoclay reinforcements for the improvement of the mechanical properties of polymer composites are investigated using continuum mechanics and micromechanics methods and effective phase model. It is demonstrated that nanoreinforcement allows to increase the stiffness...

Modeling fiber Bragg grating device networks in photomechanical polymer optical fibers

Science.gov (United States)

Lanska, Joseph T.; Kuzyk, Mark G.; Sullivan, Dennis M.

2015-09-01

We report on the modeling of fiber Bragg grating (FBG) networks in poly(methyl methacrylate) (PMMA) polymer fibers doped with azo dyes. Our target is the development of Photomechanical Optical Devices (PODs), comprised of two FBGs in series, separated by a Fabry-Perot cavity of photomechanical material. PODs exhibit photomechanical multi-stability, with the capacity to access multiple length states for a fixed input intensity when a mechanical shock is applied. Using finite-difference time-domain (FDTD) numerical methods, we modeled the photomechanical response of both Fabry-Perot and Bragg-type PODs in a single polymer optical fiber. The polymer fiber was modeled as an instantaneous Kerr-type nonlinear χ(3) material. Our model correctly predicts the essential optical features of FBGs as well as the photomechanical multi-stability of nonlinear Fabry-Perot cavity-based PODs. Networks of PODs may provide a framework for smart shape-shifting materials and fast optical computation where the decision process is distributed over the entire network. In addition, a POD can act as memory, and its response can depend on input history. Our models inform and will accelerate targeted development of novel Bragg grating-based polymer fiber device networks for a variety of applications in optical computing and smart materials.

Verification of Orthogrid Finite Element Modeling Techniques

Science.gov (United States)

Steeve, B. E.

1996-01-01

The stress analysis of orthogrid structures, specifically with I-beam sections, is regularly performed using finite elements. Various modeling techniques are often used to simplify the modeling process but still adequately capture the actual hardware behavior. The accuracy of such 'Oshort cutso' is sometimes in question. This report compares three modeling techniques to actual test results from a loaded orthogrid panel. The finite element models include a beam, shell, and mixed beam and shell element model. Results show that the shell element model performs the best, but that the simpler beam and beam and shell element models provide reasonable to conservative results for a stress analysis. When deflection and stiffness is critical, it is important to capture the effect of the orthogrid nodes in the model.

Physical model of Nernst element

International Nuclear Information System (INIS)

Nakamura, Hiroaki; Ikeda, Kazuaki; Yamaguchi, Satarou

1998-08-01

Generation of electric power by the Nernst effect is a new application of a semiconductor. A key point of this proposal is to find materials with a high thermomagnetic figure-of-merit, which are called Nernst elements. In order to find candidates of the Nernst element, a physical model to describe its transport phenomena is needed. As the first model, we began with a parabolic two-band model in classical statistics. According to this model, we selected InSb as candidates of the Nernst element and measured their transport coefficients in magnetic fields up to 4 Tesla within a temperature region from 270 K to 330 K. In this region, we calculated transport coefficients numerically by our physical model. For InSb, experimental data are coincident with theoretical values in strong magnetic field. (author)

Artificial Neural Network Model to Estimate the Viscosity of Polymer Solutions for Enhanced Oil Recovery

Directory of Open Access Journals (Sweden)

Pan-Sang Kang

2016-06-01

Full Text Available Polymer flooding is now considered a technically- and commercially-proven method for enhanced oil recovery (EOR. The viscosity of the injected polymer solution is the key property for successful polymer flooding. Given that the viscosity of a polymer solution has a non-linear relationship with various influential parameters (molecular weight, degree of hydrolysis, polymer concentration, cation concentration of polymer solution, shear rate, temperature and that measurement of viscosity based on these parameters is a time-consuming process, the range of solution samples and the measurement conditions need to be limited and precise. Viscosity estimation of the polymer solution is effective for these purposes. An artificial neural network (ANN was applied to the viscosity estimation of FlopaamTM 3330S, FlopaamTM 3630S and AN-125 solutions, three commonly-used EOR polymers. The viscosities measured and estimated by ANN and the Carreau model using Lee’s correlation, the only method for estimating the viscosity of an EOR polymer solution in unmeasured conditions, were compared. Estimation accuracy was evaluated by the average absolute relative deviation, which has been widely used for accuracy evaluation of the results of ANN models. In all conditions, the accuracy of the ANN model is higher than that of the Carreau model using Lee’s correlation.

Extension of the segment-based Wilson and NRTL models for correlation of excess molar enthalpies of polymer solutions

International Nuclear Information System (INIS)

Sadeghi, Rahmat

2005-01-01

The polymer Wilson model and the polymer NRTL model have been extended for the representation of the excess enthalpy of multicomponent polymer solutions. Applicability of obtained equations in the correlation of the excess enthalpies of polymer solutions has been examined. It is found that the both models are suitable models in representing the published excess enthalpy data for the tested polymer solutions

Forced Translocation of Polymer through Nanopore: Deterministic Model and Simulations

Science.gov (United States)

Wang, Yanqian; Panyukov, Sergey; Liao, Qi; Rubinstein, Michael

2012-02-01

We propose a new theoretical model of forced translocation of a polymer chain through a nanopore. We assume that DNA translocation at high fields proceeds too fast for the chain to relax, and thus the chain unravels loop by loop in an almost deterministic way. So the distribution of translocation times of a given monomer is controlled by the initial conformation of the chain (the distribution of its loops). Our model predicts the translocation time of each monomer as an explicit function of initial polymer conformation. We refer to this concept as ``fingerprinting''. The width of the translocation time distribution is determined by the loop distribution in initial conformation as well as by the thermal fluctuations of the polymer chain during the translocation process. We show that the conformational broadening δt of translocation times of m-th monomer δtm^1.5 is stronger than the thermal broadening δtm^1.25 The predictions of our deterministic model were verified by extensive molecular dynamics simulations

Can polymer thermal oxidative ageing be modelled?

International Nuclear Information System (INIS)

Audouin, L.; Colin, X.; Fayolle, B.; Richaud, E.; Verdu, J.

2010-01-01

It has been supposed, for a long time, that kinetic modelling of polymer ageing for nonempirical lifetime prediction was out of reach for two main reasons: hyper-complexity of mechanisms and heterogeneity of reactions. The arguments relative to both aspects are examined here. It is concluded that, thanks to recent advances, especially the introduction of numerical methods, kinetic modelling is possible in various important practical cases. (authors)

Modeling and simulation of surfactant-polymer flooding using a new hybrid method

Science.gov (United States)

Daripa, Prabir; Dutta, Sourav

2017-04-01

Chemical enhanced oil recovery by surfactant-polymer (SP) flooding has been studied in two space dimensions. A new global pressure for incompressible, immiscible, multicomponent two-phase porous media flow has been derived in the context of SP flooding. This has been used to formulate a system of flow equations that incorporates the effect of capillary pressure and also the effect of polymer and surfactant on viscosity, interfacial tension and relative permeabilities of the two phases. The coupled system of equations for pressure, water saturation, polymer concentration and surfactant concentration has been solved using a new hybrid method in which the elliptic global pressure equation is solved using a discontinuous finite element method and the transport equations for water saturation and concentrations of the components are solved by a Modified Method Of Characteristics (MMOC) in the multicomponent setting. Numerical simulations have been performed to validate the method, both qualitatively and quantitatively, and to evaluate the relative performance of the various flooding schemes for several different heterogeneous reservoirs.

Analytical Modeling of the High Strain Rate Deformation of Polymer Matrix Composites

Science.gov (United States)

Goldberg, Robert K.; Roberts, Gary D.; Gilat, Amos

2003-01-01

The results presented here are part of an ongoing research program to develop strain rate dependent deformation and failure models for the analysis of polymer matrix composites subject to high strain rate impact loads. State variable constitutive equations originally developed for metals have been modified in order to model the nonlinear, strain rate dependent deformation of polymeric matrix materials. To account for the effects of hydrostatic stresses, which are significant in polymers, the classical 5 plasticity theory definitions of effective stress and effective plastic strain are modified by applying variations of the Drucker-Prager yield criterion. To verify the revised formulation, the shear and tensile deformation of a representative toughened epoxy is analyzed across a wide range of strain rates (from quasi-static to high strain rates) and the results are compared to experimentally obtained values. For the analyzed polymers, both the tensile and shear stress-strain curves computed using the analytical model correlate well with values obtained through experimental tests. The polymer constitutive equations are implemented within a strength of materials based micromechanics method to predict the nonlinear, strain rate dependent deformation of polymer matrix composites. In the micromechanics, the unit cell is divided up into a number of independently analyzed slices, and laminate theory is then applied to obtain the effective deformation of the unit cell. The composite mechanics are verified by analyzing the deformation of a representative polymer matrix composite (composed using the representative polymer analyzed for the correlation of the polymer constitutive equations) for several fiber orientation angles across a variety of strain rates. The computed values compare favorably to experimentally obtained results.

Interaction of multiple biomimetic antimicrobial polymers with model bacterial membranes

Energy Technology Data Exchange (ETDEWEB)

Baul, Upayan, E-mail: upayanb@imsc.res.in; Vemparala, Satyavani, E-mail: vani@imsc.res.in [The Institute of Mathematical Sciences, C.I.T. Campus, Taramani, Chennai 600113 (India); Kuroda, Kenichi, E-mail: kkuroda@umich.edu [Department of Biologic and Materials Sciences, University of Michigan School of Dentistry, Ann Arbor, Michigan 48109 (United States)

2014-08-28

Using atomistic molecular dynamics simulations, interaction of multiple synthetic random copolymers based on methacrylates on prototypical bacterial membranes is investigated. The simulations show that the cationic polymers form a micellar aggregate in water phase and the aggregate, when interacting with the bacterial membrane, induces clustering of oppositely charged anionic lipid molecules to form clusters and enhances ordering of lipid chains. The model bacterial membrane, consequently, develops lateral inhomogeneity in membrane thickness profile compared to polymer-free system. The individual polymers in the aggregate are released into the bacterial membrane in a phased manner and the simulations suggest that the most probable location of the partitioned polymers is near the 1-palmitoyl-2-oleoyl-phosphatidylglycerol (POPG) clusters. The partitioned polymers preferentially adopt facially amphiphilic conformations at lipid-water interface, despite lacking intrinsic secondary structures such as α-helix or β-sheet found in naturally occurring antimicrobial peptides.

Lattice models of directed and semiflexible polymers in anisotropic environment

International Nuclear Information System (INIS)

Haydukivska, K; Blavatska, V

2015-01-01

We study the conformational properties of polymers in presence of extended columnar defects of parallel orientation. Two classes of macromolecules are considered: the so-called partially directed polymers with preferred orientation along direction of the external stretching field and semiflexible polymers. We are working within the frames of lattice models: partially directed self-avoiding walks (PDSAWs) and biased self-avoiding walks (BSAWs). Our numerical analysis of PDSAWs reveals, that competition between the stretching field and anisotropy caused by presence of extended defects leads to existing of three characteristic length scales in the system. At each fixed concentration of disorder we found a transition point, where the influence of extended defects is exactly counterbalanced by the stretching field. Numerical simulations of BSAWs in anisotropic environment reveal an increase of polymer stiffness. In particular, the persistence length of semiflexible polymers increases in presence of disorder. (paper)

Bias-dependent model of the electrical impedance of ionic polymer-metal composites.

Science.gov (United States)

Cha, Youngsu; Porfiri, Maurizio

2013-02-01

In this paper, we analyze the charge dynamics of ionic polymer-metal composites (IPMCs) in response to voltage inputs composed of a large dc bias and a small superimposed time-varying voltage. The IPMC chemoelectrical behavior is described through the modified Poisson-Nernst-Planck framework, in which steric effects are taken into consideration. The physics of charge build-up and mass transfer in the proximity of the high surface electrodes is modeled by schematizing the IPMC as the stacked sequence of five layers, in which the ionomeric membrane is separated from the metal electrodes by two composite layers. The method of matched asymptotic expansions is used to derive a semianalytical solution for the concentration of mobile counterions and the electric potential in the IPMC, which is, in turn, used to establish an equivalent circuit model for the IPMC electrical response. The circuit model consists of the series connection of a resistor and two complex elements, each constituted by the parallel connection of a capacitor and a Warburg impedance. The resistor is associated with ion transport in the ionomeric membrane and is independent of the dc bias. The capacitors and the Warburg impedance idealize charge build-up and mass transfer in the vicinity of the electrodes and their value is controlled by the dc bias. The proposed approach is validated against experimental results on in-house fabricated IPMCs and the accuracy of the equivalent circuit is assessed through comparison with finite element results.

A model for the dynamics of extensible semiflexible polymers

NARCIS (Netherlands)

Barkema, G.T.; van Leeuwen, J.M.J.

2012-01-01

We present a model for semiflexible polymers in Hamiltonian formulation which interpolates between a Rouse chain and worm-like chain. Both models are realized as limits for the parameters. The model parameters can also be chosen to match the experimental force-extension curve for double-stranded

A phenomenological constitutive model for the nonlinear viscoelastic responses of biodegradable polymers

KAUST Repository

Khan, Kamran; El Sayed, Tamer S.

2012-01-01

We formulate a constitutive framework for biodegradable polymers that accounts for nonlinear viscous behavior under regimes with large deformation. The generalized Maxwell model is used to represent the degraded viscoelastic response of a polymer

Multiscale modeling of graphene- and nanotube-based reinforced polymer nanocomposites

Energy Technology Data Exchange (ETDEWEB)

Montazeri, A. [Computational Physical Sciences Research Laboratory, School of Nano-Science, Institute for Research in Fundamental Sciences (IPM), Tehran (Iran, Islamic Republic of); Rafii-Tabar, H., E-mail: rafii-tabar@nano.ipm.ac.ir [Computational Physical Sciences Research Laboratory, School of Nano-Science, Institute for Research in Fundamental Sciences (IPM), Tehran (Iran, Islamic Republic of); Department of Medical Physics and Biomedical Engineering, and Research Centre for Medical Nanotechnology and Tissue Engineering, Shahid Beheshti University of Medical Sciences, Evin, Tehran (Iran, Islamic Republic of)

2011-10-31

A combination of molecular dynamics, molecular structural mechanics, and finite element method is employed to compute the elastic constants of a polymeric nanocomposite embedded with graphene sheets, and carbon nanotubes. The model is first applied to study the effect of inclusion of graphene sheets on the Young modulus of the composite. To explore the significance of the nanofiller geometry, the elastic constants of nanotube-based and graphene-based polymer composites are computed under identical conditions. The reinforcement role of these nanofillers is also investigated in transverse directions. Moreover, the dependence of the nanocomposite's axial Young modulus on the presence of ripples on the surface of the embedded graphene sheets, due to thermal fluctuations, is examined via MD simulations. Finally, we have also studied the effect of sliding motion of graphene layers on the elastic constants of the nanocomposite. -- Highlights: → A hierarchical MD/FEM multiscale model of nanocomposites is developed. → At low nanofiller content, graphene layers perform significantly better than CNTs. → Ripples in the graphene layers reduce the Young modulus of nanocomposites. → The elastic moduli is considerably affected by the shear of graphene layers.

Multiscale modeling of graphene- and nanotube-based reinforced polymer nanocomposites

International Nuclear Information System (INIS)

Montazeri, A.; Rafii-Tabar, H.

2011-01-01

A combination of molecular dynamics, molecular structural mechanics, and finite element method is employed to compute the elastic constants of a polymeric nanocomposite embedded with graphene sheets, and carbon nanotubes. The model is first applied to study the effect of inclusion of graphene sheets on the Young modulus of the composite. To explore the significance of the nanofiller geometry, the elastic constants of nanotube-based and graphene-based polymer composites are computed under identical conditions. The reinforcement role of these nanofillers is also investigated in transverse directions. Moreover, the dependence of the nanocomposite's axial Young modulus on the presence of ripples on the surface of the embedded graphene sheets, due to thermal fluctuations, is examined via MD simulations. Finally, we have also studied the effect of sliding motion of graphene layers on the elastic constants of the nanocomposite. -- Highlights: → A hierarchical MD/FEM multiscale model of nanocomposites is developed. → At low nanofiller content, graphene layers perform significantly better than CNTs. → Ripples in the graphene layers reduce the Young modulus of nanocomposites. → The elastic moduli is considerably affected by the shear of graphene layers.

Element-by-element parallel spectral-element methods for 3-D teleseismic wave modeling

KAUST Repository

Liu, Shaolin

2017-09-28

The development of an efficient algorithm for teleseismic wave field modeling is valuable for calculating the gradients of the misfit function (termed misfit gradients) or Fréchet derivatives when the teleseismic waveform is used for adjoint tomography. Here, we introduce an element-by-element parallel spectral-element method (EBE-SEM) for the efficient modeling of teleseismic wave field propagation in a reduced geology model. Under the plane-wave assumption, the frequency-wavenumber (FK) technique is implemented to compute the boundary wave field used to construct the boundary condition of the teleseismic wave incidence. To reduce the memory required for the storage of the boundary wave field for the incidence boundary condition, a strategy is introduced to efficiently store the boundary wave field on the model boundary. The perfectly matched layers absorbing boundary condition (PML ABC) is formulated using the EBE-SEM to absorb the scattered wave field from the model interior. The misfit gradient can easily be constructed in each time step during the calculation of the adjoint wave field. Three synthetic examples demonstrate the validity of the EBE-SEM for use in teleseismic wave field modeling and the misfit gradient calculation.

Statistical mechanics of directed models of polymers in the square lattice

International Nuclear Information System (INIS)

Rensburg, E J Janse van

2003-01-01

Directed square lattice models of polymers and vesicles have received considerable attention in the recent mathematical and physical sciences literature. These are idealized geometric directed lattice models introduced to study phase behaviour in polymers, and include Dyck paths, partially directed paths, directed trees and directed vesicles models. Directed models are closely related to models studied in the combinatorics literature (and are often exactly solvable). They are also simplified versions of a number of statistical mechanics models, including the self-avoiding walk, lattice animals and lattice vesicles. The exchange of approaches and ideas between statistical mechanics and combinatorics have considerably advanced the description and understanding of directed lattice models, and this will be explored in this review. The combinatorial nature of directed lattice path models makes a study using generating function approaches most natural. In contrast, the statistical mechanics approach would introduce partition functions and free energies, and then investigate these using the general framework of critical phenomena. Generating function and statistical mechanics approaches are closely related. For example, questions regarding the limiting free energy may be approached by considering the radius of convergence of a generating function, and the scaling properties of thermodynamic quantities are related to the asymptotic properties of the generating function. In this review the methods for obtaining generating functions and determining free energies in directed lattice path models of linear polymers is presented. These methods include decomposition methods leading to functional recursions, as well as the Temperley method (that is implemented by creating a combinatorial object, one slice at a time). A constant term formulation of the generating function will also be reviewed. The thermodynamic features and critical behaviour in models of directed paths may be

Polymer Crowding in Confined Polymer-Nanoparticle Mixtures

Science.gov (United States)

Davis, Wyatt J.; Denton, Alan R.

Crowding can influence the conformations and thus functionality of macromolecules in quasi-two-dimensional environments, such as DNA or proteins confined to a cell membrane. We explore such crowding within a model of polymers as penetrable ellipses, whose shapes are governed by the statistics of a 2D random walk. The principal radii of the polymers fluctuate according to probability distributions of the eigenvalues of the gyration tensor. Within this coarse-grained model, we perform Monte Carlo simulations of mixtures of polymers and hard nanodisks, including trial changes in polymer conformation (shape and orientation). Penetration of polymers by nanodisks is incorporated with a free energy cost predicted by polymer field theory. Over ranges of size ratio and nanodisk density, we analyze the influence of crowding on polymer shape by computing eigenvalue distributions, mean radius of gyration, and mean asphericity of the polymer. We compare results with predictions of free-volume theory and with corresponding results in three dimensions. Our approach may help to interpret recent (and motivate future) experimental studies of biopolymers interacting with cell membranes, with relevance for drug delivery and gene therapy. This work was supported by the National Science Foundation under Grant No. DMR-1106331.

Modeling of mesoscale dispersion effect on the piezoresistivity of carbon nanotube-polymer nanocomposites via 3D computational multiscale micromechanics methods

International Nuclear Information System (INIS)

Ren, Xiang; Seidel, Gary D; Chaurasia, Adarsh K; Oliva-Avilés, Andrés I; Ku-Herrera, José J; Avilés, Francis

2015-01-01

In uniaxial tension and compression experiments, carbon nanotube (CNT)-polymer nanocomposites have demonstrated exceptional mechanical and coupled electrostatic properties in the form of piezoresistivity. In order to better understand the correlation of the piezoresistive response with the CNT dispersion at the mesoscale, a 3D computational multiscale micromechanics model based on finite element analysis is constructed to predict the effective macroscale piezoresistive response of CNT/polymer nanocomposites. The key factors that may contribute to the overall piezoresistive response, i.e. the nanoscale electrical tunneling effect, the inherent CNT piezoresistivity and the CNT mesoscale network effect are incorporated in the model based on a 3D multiscale mechanical–electrostatic coupled code. The results not only explain how different nanoscale mechanisms influence the overall macroscale piezoresistive response through the mesoscale CNT network, but also give reason and provide bounds for the wide range of gauge factors found in the literature offering insight regarding how control of the mesoscale CNT networks can be used to tailor nanocomposite piezoresistive response. (paper)

Dynamics and rheology of finitely extensible polymer coils: An overview

Science.gov (United States)

Yao, Donggang

2017-05-01

One contemporary research issue in non-Newtonian fluid mechanics is to accurately and effectively model viscoelastic polymer flow of practical relevance. In the past several years, we have been working on the formulation of a finitely extensible coil model for polymer flow, particularly including these elements: (1) decoupled equations for kinematical and dynamical variables, (2) logarithmic relaxation at large deformation, (3) rotational retardation, (4) controllable straining, and (5) finite stretch. In this paper, we provide a constructive overview of this nonlinear coil formulation focusing on integration of these elements in a single, unified constitutive model with a minimal number of model parameters that are linked with corresponding physical processes. We also use this opportunity to share the rationale and thought process in the model development. In one particular implement of the general formulation, three parameters are used to tackle with the principal dynamics of a deforming polymer coil: one for finite stretch dictated by a ceiling stretch of the coil, the second one for rotational recovery/retardation, and the third one for adjusting stretch hardening of the rubbery coil. The new model, even in a single mode, is able to simultaneously predict practical material functions in simple shear and coaxial extension and to fit well to representative experimental data. Particularly in the steady-state (or quasi-steady state) flow case, a nearly closed-form stress to velocity gradient relationship can be derived with which shear thinning and elongational thickening can be simultaneously considered while computational advantages of a classical GNF model is retained. The model also fits reasonably well to representative experimental transient data for both shear and extension.

Opposite photo-induced deformations in azobenzene-containing polymers with different molecular architecture: Molecular dynamics study

International Nuclear Information System (INIS)

Ilnytskyi, Jaroslav M.; Neher, Dieter; Saphiannikova, Marina

2011-01-01

Photo-induced deformations in azobenzene-containing polymers (azo-polymers) are central to a number of applications, such as optical storage and fabrication of diffractive elements. The microscopic nature of the underlying opto-mechanical coupling is yet not clear. In this study, we address the experimental finding that the scenario of the effects depends on molecular architecture of the used azo-polymer. Typically, opposite deformations in respect to the direction of light polarization are observed for liquid crystalline and amorphous azo-polymers. In this study, we undertake molecular dynamics simulations of two different models that mimic these two types of azo-polymers. We employ hybrid force field modeling and consider only trans-isomers of azobenzene, represented as Gay-Berne sites. The effect of illumination on the orientation of the chromophores is considered on the level of orientational hole burning and emphasis is given to the resulting deformation of the polymer matrix. We reproduce deformations of opposite sign for the two models being considered here and discuss the relevant microscopic mechanisms in both cases.

Suspensions of polymer-grafted nanoparticles with added polymers-Structure and effective pair-interactions.

Science.gov (United States)

Chandran, Sivasurender; Saw, Shibu; Kandar, A K; Dasgupta, C; Sprung, M; Basu, J K

2015-08-28

We present the results of combined experimental and theoretical (molecular dynamics simulations and integral equation theory) studies of the structure and effective interactions of suspensions of polymer grafted nanoparticles (PGNPs) in the presence of linear polymers. Due to the absence of systematic experimental and theoretical studies of PGNPs, it is widely believed that the structure and effective interactions in such binary mixtures would be very similar to those of an analogous soft colloidal material-star polymers. In our study, polystyrene-grafted gold nanoparticles with functionality f = 70 were mixed with linear polystyrene (PS) of two different molecular weights for obtaining two PGNP:PS size ratios, ξ = 0.14 and 2.76 (where, ξ = Mg/Mm, Mg and Mm being the molecular weights of grafting and matrix polymers, respectively). The experimental structure factor of PGNPs could be modeled with an effective potential (Model-X), which has been found to be widely applicable for star polymers. Similarly, the structure factor of the blends with ξ = 0.14 could be modeled reasonably well, while the structure of blends with ξ = 2.76 could not be captured, especially for high density of added polymers. A model (Model-Y) for effective interactions between PGNPs in a melt of matrix polymers also failed to provide good agreement with the experimental data for samples with ξ = 2.76 and high density of added polymers. We tentatively attribute this anomaly in modeling the structure factor of blends with ξ = 2.76 to the questionable assumption of Model-X in describing the added polymers as star polymers with functionality 2, which gets manifested in both polymer-polymer and polymer-PGNP interactions especially at higher fractions of added polymers. The failure of Model-Y may be due to the neglect of possible many-body interactions among PGNPs mediated by matrix polymers when the fraction of added polymers is high. These observations point to the need for a new framework to

Artificially Engineered Protein Polymers.

Science.gov (United States)

Yang, Yun Jung; Holmberg, Angela L; Olsen, Bradley D

2017-06-07

Modern polymer science increasingly requires precise control over macromolecular structure and properties for engineering advanced materials and biomedical systems. The application of biological processes to design and synthesize artificial protein polymers offers a means for furthering macromolecular tunability, enabling polymers with dispersities of ∼1.0 and monomer-level sequence control. Taking inspiration from materials evolved in nature, scientists have created modular building blocks with simplified monomer sequences that replicate the function of natural systems. The corresponding protein engineering toolbox has enabled the systematic development of complex functional polymeric materials across areas as diverse as adhesives, responsive polymers, and medical materials. This review discusses the natural proteins that have inspired the development of key building blocks for protein polymer engineering and the function of these elements in material design. The prospects and progress for scalable commercialization of protein polymers are reviewed, discussing both technology needs and opportunities.

Electrochemical sensor for catechol and dopamine based on a catalytic molecularly imprinted polymer-conducting polymer hybrid recognition element.

Science.gov (United States)

Lakshmi, Dhana; Bossi, Alessandra; Whitcombe, Michael J; Chianella, Iva; Fowler, Steven A; Subrahmanyam, Sreenath; Piletska, Elena V; Piletsky, Sergey A

2009-05-01

One of the difficulties with using molecularly imprinted polymers (MIPs) and other electrically insulating materials as the recognition element in electrochemical sensors is the lack of a direct path for the conduction of electrons from the active sites to the electrode. We have sought to address this problem through the preparation and characterization of novel hybrid materials combining a catalytic MIP, capable of oxidizing the template, catechol, with an electrically conducting polymer. In this way a network of "molecular wires" assists in the conduction of electrons from the active sites within the MIP to the electrode surface. This was made possible by the design of a new monomer that combines orthogonal polymerizable functionality; comprising an aniline group and a methacrylamide. Conducting films were prepared on the surface of electrodes (Au on glass) by electropolymerization of the aniline moiety. A layer of MIP was photochemically grafted over the polyaniline, via N,N'-diethyldithiocarbamic acid benzyl ester (iniferter) activation of the methacrylamide groups. Detection of catechol by the hybrid-MIP sensor was found to be specific, and catechol oxidation was detected by cyclic voltammetry at the optimized operating conditions: potential range -0.6 V to +0.8 V (vs Ag/AgCl), scan rate 50 mV/s, PBS pH 7.4. The calibration curve for catechol was found to be linear to 144 microM, with a limit of detection of 228 nM. Catechol and dopamine were detected by the sensor, whereas analogues and potentially interfering compounds, including phenol, resorcinol, hydroquinone, serotonin, and ascorbic acid, had minimal effect (< or = 3%) on the detection of either analyte. Non-imprinted hybrid electrodes and bare gold electrodes failed to give any response to catechol at concentrations below 0.5 mM. Finally, the catalytic properties of the sensor were characterized by chronoamperometry and were found to be consistent with Michaelis-Menten kinetics.

Polymer-Graphene Nanocomposite Materials for Electrochemical Biosensing.

Science.gov (United States)

Sobolewski, Peter; Piwowarczyk, Magdalena; Fray, Mirosława El

2016-07-01

Biosensing is an important and rapidly developing field, with numerous potential applications in health care, food processing, and environmental control. Polymer-graphene nanocomposites aim to leverage the unique, attractive properties of graphene by combining them with those of a polymer matrix. Molecular imprinted polymers, in particular, offer the promise of artificial biorecognition elements. A variety of polymers, including intrinsically conducting polymers (polyaniline, polypyrrole), bio-based polymers (chitosan, polycatechols), and polycationic polymers (poly(diallyldimethylammonium chloride), polyethyleneimine), have been utilized as matrices for graphene-based nanofillers, yielding sensitive biosensors for various biomolecules, such as proteins, nucleic acids, and small molecules. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Monte Carlo simulations of lattice models for single polymer systems

Science.gov (United States)

Hsu, Hsiao-Ping

2014-10-01

Single linear polymer chains in dilute solutions under good solvent conditions are studied by Monte Carlo simulations with the pruned-enriched Rosenbluth method up to the chain length N ˜ O(10^4). Based on the standard simple cubic lattice model (SCLM) with fixed bond length and the bond fluctuation model (BFM) with bond lengths in a range between 2 and sqrt{10}, we investigate the conformations of polymer chains described by self-avoiding walks on the simple cubic lattice, and by random walks and non-reversible random walks in the absence of excluded volume interactions. In addition to flexible chains, we also extend our study to semiflexible chains for different stiffness controlled by a bending potential. The persistence lengths of chains extracted from the orientational correlations are estimated for all cases. We show that chains based on the BFM are more flexible than those based on the SCLM for a fixed bending energy. The microscopic differences between these two lattice models are discussed and the theoretical predictions of scaling laws given in the literature are checked and verified. Our simulations clarify that a different mapping ratio between the coarse-grained models and the atomistically realistic description of polymers is required in a coarse-graining approach due to the different crossovers to the asymptotic behavior.

Monte Carlo simulations of lattice models for single polymer systems

International Nuclear Information System (INIS)

Hsu, Hsiao-Ping

2014-01-01

Single linear polymer chains in dilute solutions under good solvent conditions are studied by Monte Carlo simulations with the pruned-enriched Rosenbluth method up to the chain length N∼O(10 4 ). Based on the standard simple cubic lattice model (SCLM) with fixed bond length and the bond fluctuation model (BFM) with bond lengths in a range between 2 and √(10), we investigate the conformations of polymer chains described by self-avoiding walks on the simple cubic lattice, and by random walks and non-reversible random walks in the absence of excluded volume interactions. In addition to flexible chains, we also extend our study to semiflexible chains for different stiffness controlled by a bending potential. The persistence lengths of chains extracted from the orientational correlations are estimated for all cases. We show that chains based on the BFM are more flexible than those based on the SCLM for a fixed bending energy. The microscopic differences between these two lattice models are discussed and the theoretical predictions of scaling laws given in the literature are checked and verified. Our simulations clarify that a different mapping ratio between the coarse-grained models and the atomistically realistic description of polymers is required in a coarse-graining approach due to the different crossovers to the asymptotic behavior

Challenges of the Modeling Methods for Investigating the Interaction between the CNT and the Surrounding Polymer

Directory of Open Access Journals (Sweden)

Roham Rafiee

2013-01-01

Full Text Available The interaction between the carbon nanotubes (CNT and the polymer is a key factor for determining the mechanical, thermal, and electrical properties of the CNT/polymer nanocomposite. However, it is difficult to measure experimentally the interfacial bonding properties between the CNT and the surrounding polymer. Therefore, computational modeling is used to predict the interaction properties. Different scale models, from atomistic to continuum, are critically reviewed addressing the advantages, the disadvantages, and the future challenges. Various methods of improvement for measuring the interaction properties are described. Finally, it is concluded that the semicontinuum modeling may be the best candidate for modeling the interaction between the CNT and the polymer.

Multiresolution Modeling of Semidilute Polymer Solutions: Coarse-Graining Using Wavelet-Accelerated Monte Carlo

Directory of Open Access Journals (Sweden)

Animesh Agarwal

2017-09-01

Full Text Available We present a hierarchical coarse-graining framework for modeling semidilute polymer solutions, based on the wavelet-accelerated Monte Carlo (WAMC method. This framework forms a hierarchy of resolutions to model polymers at length scales that cannot be reached via atomistic or even standard coarse-grained simulations. Previously, it was applied to simulations examining the structure of individual polymer chains in solution using up to four levels of coarse-graining (Ismail et al., J. Chem. Phys., 2005, 122, 234901 and Ismail et al., J. Chem. Phys., 2005, 122, 234902, recovering the correct scaling behavior in the coarse-grained representation. In the present work, we extend this method to the study of polymer solutions, deriving the bonded and non-bonded potentials between coarse-grained superatoms from the single chain statistics. A universal scaling function is obtained, which does not require recalculation of the potentials as the scale of the system is changed. To model semi-dilute polymer solutions, we assume the intermolecular potential between the coarse-grained beads to be equal to the non-bonded potential, which is a reasonable approximation in the case of semidilute systems. Thus, a minimal input of microscopic data is required for simulating the systems at the mesoscopic scale. We show that coarse-grained polymer solutions can reproduce results obtained from the more detailed atomistic system without a significant loss of accuracy.

Modelling Polymer Deformation and Welding Behaviour during 3D Printing

Science.gov (United States)

McIlroy, Claire; Olmsted, Peter

2016-11-01

3D printing has the potential to transform manufacturing processes, yet improving the strength of printed parts, to equal that of traditionally-manufactured parts, remains an underlying issue. The most common method, fused deposition modelling, involves melting a thermoplastic, followed by layer-by-layer extrusion of the material to fabricate a three-dimensional object. The key to the ensuring strength at the weld between these layers is successful inter-diffusion. However, as the printed layer cools towards the glass transition temperature, the time available for diffusion is limited. In addition, the extrusion process significantly deforms the polymer micro-structure prior to welding and consequently affects how the polymers "re-entangle" across the weld. We have developed a simple model of the non-isothermal printing process to explore the effects that typical printing conditions and amorphous polymer rheology have on the ultimate weld structure. In particular, we incorporate both the stretch and orientation of the polymer using the Rolie-Poly constitutive equation to examine how the melt flows through the nozzle and is deposited onto the build plate. We then address how this deformation relaxes and contributes to the thickness and structure of the weld. National Institute for Standards and Technology (NIST) and Georgetown University.

Analytical and numerical techniques for predicting the interfacial stresses of wavy carbon nanotube/polymer composites

NARCIS (Netherlands)

Yazdchi, K.; Salehi, M.; Shokrieh, M.M.

2009-01-01

By introducing a new simplified 3D representative volume element for wavy carbon nanotubes, an analytical model is developed to study the stress transfer in single-walled carbon nanotube-reinforced polymer composites. Based on the pull-out modeling technique, the effects of waviness, aspect ratio,

Development and evaluation of a micro-macro algorithm for the simulation of polymer flow

International Nuclear Information System (INIS)

Feigl, Kathleen; Tanner, Franz X.

2006-01-01

A micro-macro algorithm for the calculation of polymer flow is developed and numerically evaluated. The system being solved consists of the momentum and mass conservation equations from continuum mechanics coupled with a microscopic-based rheological model for polymer stress. Standard finite element techniques are used to solve the conservation equations for velocity and pressure, while stochastic simulation techniques are used to compute polymer stress from the simulated polymer dynamics in the rheological model. The rheological model considered combines aspects of reptation, network and continuum models. Two types of spatial approximation are considered for the configuration fields defining the dynamics in the model: piecewise constant and piecewise linear. The micro-macro algorithm is evaluated by simulating the abrupt planar die entry flow of a polyisobutylene solution described in the literature. The computed velocity and stress fields are found to be essentially independent of mesh size and ensemble size, while there is some dependence of the results on the order of spatial approximation to the configuration fields close to the die entry. Comparison with experimental data shows that the piecewise linear approximation leads to better predictions of the centerline first normal stress difference. Finally, the computational time associated with the piecewise constant spatial approximation is found to be about 2.5 times lower than that associated with the piecewise linear approximation. This is the result of the more efficient time integration scheme that is possible with the former type of approximation due to the pointwise incompressibility guaranteed by the choice of velocity-pressure finite element

A Finite Element Model of a White-Metzner Viscoelastic Polymer Extrudate.

Science.gov (United States)

1981-02-01

for Va as: Forward Difference: ail~ a WiX + Yl Jjxf + 2 1 jijX 2 + 1 32a~i jAy2 + 0i,j+l = i~j + Da~Ax 1 92a iA*2+ 1 32a *2 ’T -a .Ax + 75. h...and gyro element coincide, and 5. The rotor bearing structure is rigid. For a platform stabilized single degree of freedom gyro, these assumptions lead

Framework for analyzing hyper-viscoelastic polymers

Science.gov (United States)

Trivedi, Akash; Siviour, Clive

2017-06-01

Hyper-viscoelastic polymers have multiple areas of application including aerospace, biomedicine, and automotive. Their mechanical responses are therefore extremely important to understand, particularly because they exhibit strong rate and temperature dependence, including a low temperature brittle transition. Relationships between the response at various strain rates and temperatures are investigated and a framework developed to predict response at rates where experiments are unfeasible. A master curve of the storage modulus's rate dependence at a reference temperature is constructed using a DMA test of the polymer. A frequency sweep spanning two decades and a temperature range from pre-glass transition to pre-melt is used. A fractional derivative model is fitted to the experimental data, and this model's parameters are used to derive stress-strain relationships at a desired strain rate. Finite element simulations with this constitutive model are used for verification with experimental data. This material is based upon work supported by the Air Force Office of Scientific Research, Air Force Materiel Command, USAF under Award No. FA9550-15-1-0448.

Microstructure-based numerical modeling method for effective permittivity of ceramic/polymer composites

Science.gov (United States)

Jylhä, Liisi; Honkamo, Johanna; Jantunen, Heli; Sihvola, Ari

2005-05-01

Effective permittivity was modeled and measured for composites that consist of up to 35vol% of titanium dioxide powder dispersed in a continuous epoxy matrix. The study demonstrates a method that enables fast and accurate numerical modeling of the effective permittivity values of ceramic/polymer composites. The model requires electrostatic Monte Carlo simulations, where randomly oriented homogeneous prism-shaped inclusions occupy random positions in the background phase. The computation cost of solving the electrostatic problem by a finite-element code is decreased by the use of an averaging method where the same simulated sample is solved three times with orthogonal field directions. This helps to minimize the artificial anisotropy that results from the pseudorandomness inherent in the limited computational domains. All the required parameters for numerical simulations are calculated from the lattice structure of titanium dioxide. The results show a very good agreement between the measured and numerically calculated effective permittivities. When the prisms are approximated by oblate spheroids with the corresponding axial ratio, a fairly good prediction for the effective permittivity of the mixture can be achieved with the use of an advanced analytical mixing formula.

Statistical mechanics of directed models of polymers in the square lattice

CERN Document Server

Rensburg, J V

2003-01-01

Directed square lattice models of polymers and vesicles have received considerable attention in the recent mathematical and physical sciences literature. These are idealized geometric directed lattice models introduced to study phase behaviour in polymers, and include Dyck paths, partially directed paths, directed trees and directed vesicles models. Directed models are closely related to models studied in the combinatorics literature (and are often exactly solvable). They are also simplified versions of a number of statistical mechanics models, including the self-avoiding walk, lattice animals and lattice vesicles. The exchange of approaches and ideas between statistical mechanics and combinatorics have considerably advanced the description and understanding of directed lattice models, and this will be explored in this review. The combinatorial nature of directed lattice path models makes a study using generating function approaches most natural. In contrast, the statistical mechanics approach would introduce...

MODELLING OF CHARGE CARRIER MOBILITY FOR TRANSPORT BETWEEN ELASTIC POLYACETYLENE-LIKE POLYMER NANORODS

Directory of Open Access Journals (Sweden)

M. Mensik

2017-03-01

Full Text Available A quantum model solving the charge carrier mobility between polyacetylene-like polymer nanorods is presented. The model assumes: a Quantum mechanical calculation of hole on-chain delocalization involving electron-phonon coupling leading to the Peierls instability, b Hybridization coupling between the polymer backbone and side-groups (or environmental states, which act as hole traps, and c Semiclassical description of the inter-chain hole transfer in an applied voltage based on Marcus theory. We have found that mobility resonantly depends on the hybridization coupling between polymer and linked groups. We observed also non-trivial mobility dependences on the difference of energies of the highest occupied molecular orbitals localized on the polymer backbone and side-groups, respectively, and hole concentration. Those findings are important for optimization of hybrid opto-electronic devices.

Non-linear finite element modeling

DEFF Research Database (Denmark)

Mikkelsen, Lars Pilgaard

The note is written for courses in "Non-linear finite element method". The note has been used by the author teaching non-linear finite element modeling at Civil Engineering at Aalborg University, Computational Mechanics at Aalborg University Esbjerg, Structural Engineering at the University...

Polymer flooding effect of seepage characteristics of the second tertiary combined model of L oilfield block B

Directory of Open Access Journals (Sweden)

Huan ZHAO

2015-06-01

Full Text Available The second tertiary combined model is applied to develop the second and third type reservoirs which have more oil layer quantity and strong anisotropism, compared to the regular main reservoir with polymer injection, whose seepage characteristics of polymer-injection-after-water-drive shows a remarkable difference, in addition. This development appears to have a larger effect on the remaining oil development and production. Simulating the second tertiary combined model by reservoir numerical simulation under different polymer molecular weight, polymer concentration, polymer injection rate on the polymer injection period, conclusions of the influenced seepage characteristics of original and added perforated interval pressure and water saturation are drawn. The conclusion shows that the polymer molecular weight could influence water saturation of added perforated interval; polymer concentration makes a significant impact on reservoir pressure; polymer injection rate has a great influence on the separate rate of original and added perforated interval. This research provides firm science evidence to the theory of the second tertiary combined model to develop and enhance oil injection-production rate.

Modeling and control of a self-sensing polymer metal composite actuator

International Nuclear Information System (INIS)

Nam, Doan Ngoc Chi; Ahn, Kyoung Kwan

2014-01-01

An ion polymer metal composite (IPMC) is an electro-active polymer (EAP) that bends in response to a small applied electrical field as a result of mobility of cations in the polymer network and vice versa. One drawback in the use of an IPMC is the sensing problem for such a small size actuator. The aim of this paper is to develop a physical model for a self-sensing IPMC actuator and to verify its applicability for practical position control. Firstly, ion dynamics inside a polymer membrane is investigated with an asymmetric solution in the presence of distributed surface resistance. Based on this analysis, a modified equivalent circuit and a simple configuration to realize the self-sensing IPMC actuator are proposed. Mathematical modelling and experimental evaluation indicate that the bending curvature can be obtained accurately using several feedback voltage signals along with the IPMC length. Finally, the controllability of the developed self-sensing IPMC actuator is investigated using a robust position control. Experimental results prove that the self-sensing characteristics can be applied in engineering control problems to provide a more convenient sensing method for IPMC actuating systems. (paper)

Numerical Well Testing Interpretation Model and Applications in Crossflow Double-Layer Reservoirs by Polymer Flooding

Directory of Open Access Journals (Sweden)

Haiyang Yu

2014-01-01

Full Text Available This work presents numerical well testing interpretation model and analysis techniques to evaluate formation by using pressure transient data acquired with logging tools in crossflow double-layer reservoirs by polymer flooding. A well testing model is established based on rheology experiments and by considering shear, diffusion, convection, inaccessible pore volume (IPV, permeability reduction, wellbore storage effect, and skin factors. The type curves were then developed based on this model, and parameter sensitivity is analyzed. Our research shows that the type curves have five segments with different flow status: (I wellbore storage section, (II intermediate flow section (transient section, (III mid-radial flow section, (IV crossflow section (from low permeability layer to high permeability layer, and (V systematic radial flow section. The polymer flooding field tests prove that our model can accurately determine formation parameters in crossflow double-layer reservoirs by polymer flooding. Moreover, formation damage caused by polymer flooding can also be evaluated by comparison of the interpreted permeability with initial layered permeability before polymer flooding. Comparison of the analysis of numerical solution based on flow mechanism with observed polymer flooding field test data highlights the potential for the application of this interpretation method in formation evaluation and enhanced oil recovery (EOR.

Structure and Dynamics of Polymer/Polymer grafted nanoparticle composite

Science.gov (United States)

Archer, Lynden

Addition of nanoparticles to polymers is a well-practiced methodology for augmenting various properties of the polymer host, including mechanical strength, thermal stability, barrier properties, dimensional stability and wear resistance. Many of these property changes are known to arise from nanoparticle-induced modification of polymer structure and chain dynamics, which are strong functions of the dispersion state of the nanoparticles' and on their relative size (D) to polymer chain dimensions (e.g. Random coil radius Rg or entanglement mesh size a) . This talk will discuss polymer nanocomposites (PNCs) comprised of Polyethylene Glycol (PEG) tethered silica nanoparticles (SiO2-PEG) dispersed in polymers as model systems for investigating phase stability and dynamics of PNCs. On the basis of small-angle X-ray Scattering, it will be shown that favorable enthalpic interactions between particle-tethered chains and a polymer host provides an important mechanism for creating PNCs in which particle aggregation is avoided. The talk will report on polymer and particle scale dynamics in these materials and will show that grafted nanoparticles well dispersed in a polymer host strongly influence the host polymer relaxation dynamics on all timescales and the polymers in turn produce dramatic changes in the nature (from diffusive to hyperdiffusive) and speed of nano particle decorrelation dynamics at the polymer entanglement threshold. A local viscosity model capable of explaining these observations is discussed and the results compared with scaling theories for NP motions in polymers This material is based on work supported by the National Science Foundation Award Nos. DMR-1609125 and CBET-1512297.

Numerical simulation of the hole-flanging process for steel-polymer sandwich sheets

Science.gov (United States)

Griesel, Dominic; Keller, Marco C.; Groche, Peter

2018-05-01

In light of increasing demand for lightweight structures, hybrid materials are frequently used in load-optimized parts. Sandwich structures like metal-polymer sandwich sheets provide equal bending stiffness as their monolithic counterparts at a drastically reduced weight. In addition, sandwich sheets have noise-damping properties, thus they are well-suited for a large variety of parts, e.g. façade and car body panels, but also load-carrying components. However, due to the creep tendency and low heat resistance of the polymer cores, conventional joining technologies are only applicable to a limited degree. Through hole-flanging it is possible to create branches in sandwich sheets to be used as reinforced joints. While it is state of the art for monolithic materials, hole-flanging of sandwich sheets has not been investigated yet. In order to simulate this process for different material combinations and tool geometries, an axisymmetric model has been developed in the FE software Abaqus/CAE. In the present paper, various modeling strategies for steel-polymer sandwich sheets are examined, including volume elements, shell elements and combinations thereof. Different methods for joining the distinct layers in the FE model are discussed. By comparison with CT scans and optical 3D measurements of experimentally produced hole-flanges, the feasibility of the presented models is evaluated. Although a good agreement of the numerical and experimental results has been achieved, it becomes clear that the classical forming limit diagram (FLD) does not adequately predict failure of the steel skins.

Formulation of 3D Printed Tablet for Rapid Drug Release by Fused Deposition Modeling: Screening Polymers for Drug Release, Drug-Polymer Miscibility and Printability.

Science.gov (United States)

Solanki, Nayan G; Tahsin, Md; Shah, Ankita V; Serajuddin, Abu T M

2018-01-01

The primary aim of this study was to identify pharmaceutically acceptable amorphous polymers for producing 3D printed tablets of a model drug, haloperidol, for rapid release by fused deposition modeling. Filaments for 3D printing were prepared by hot melt extrusion at 150°C with 10% and 20% w/w of haloperidol using Kollidon ® VA64, Kollicoat ® IR, Affinsiol ™ 15 cP, and HPMCAS either individually or as binary blends (Kollidon ® VA64 + Affinisol ™ 15 cP, 1:1; Kollidon ® VA64 + HPMCAS, 1:1). Dissolution of crushed extrudates was studied at pH 2 and 6.8, and formulations demonstrating rapid dissolution rates were then analyzed for drug-polymer, polymer-polymer and drug-polymer-polymer miscibility by film casting. Polymer-polymer (1:1) and drug-polymer-polymer (1:5:5 and 2:5:5) mixtures were found to be miscible. Tablets with 100% and 60% infill were printed using MakerBot printer at 210°C, and dissolution tests of tablets were conducted at pH 2 and 6.8. Extruded filaments of Kollidon ® VA64-Affinisol ™ 15 cP mixtures were flexible and had optimum mechanical strength for 3D printing. Tablets containing 10% drug with 60% and 100% infill showed complete drug release at pH 2 in 45 and 120 min, respectively. Relatively high dissolution rates were also observed at pH 6.8. The 1:1-mixture of Kollidon ® VA64 and Affinisol ™ 15 cP was thus identified as a suitable polymer system for 3D printing and rapid drug release. Copyright © 2018 American Pharmacists Association®. Published by Elsevier Inc. All rights reserved.

Modeling and analysis rheology of polymers for application in technologies “self-crimping” and its adaptation to the practices of Polymer Materials Engineering

Directory of Open Access Journals (Sweden)

N. Montanes

2017-01-01

Full Text Available Polymers are manufactured in molted state, so the rheological properties are mandatory in order to analyse and evaluate its processability. The prediction of the viscoelastic response of a material and the simulation of the behavior of the same when it is processed is achieved with the application of the rheological models. In  the  preparation  by  extrusion  of  bicomponent  polymer fibers  with  self-crimping  effect  it  is  essential that  the  two  components  have  the  same  viscosity  at  the  nozzle  outlet.  In  order  to  obtain  such  viscosity each  component must  be  extruded  at a  different  temperature maintaining  all  other  processing  conditions unchanged. Using Cross-WLF rheological modelization is it feasible to determine the temperatures for two polymeric materials in order to obtain the same melt viscosity. In the current work a practical session has been proposed for students of Materials Engineering. Using a capillary rheometer, the students should be able to determine the rheological behavior of two thermoplastic polymers. After adjusting the behavior of the polymers to Cross-WLF model and using the proposed model the students should be able to determine the temperatures in which both polymers have the same viscosity.

MODELLING THE DELAMINATION FAILURE ALONG THE CFRP-CFST BEAM INTERACTION SURFACE USING DIFFERENT FINITE ELEMENT TECHNIQUES

Directory of Open Access Journals (Sweden)

AHMED W. AL-ZAND

2017-01-01

Full Text Available Nonlinear finite element (FE models are prepared to investigate the behaviour of concrete-filled steel tube (CFST beams strengthened by carbon fibre reinforced polymer (CFRP sheets. The beams are strengthened from the bottom side only by varied sheet lengths (full and partial beam lengths and then subjected to ultimate flexural loads. Three surface interaction techniques are used to implement the bonding behaviour between the steel tube and the CFRP sheet, namely, full tie interaction (TI, cohesive element (CE and cohesive behaviour (CB techniques using ABAQUS software. Results of the comparison between the FE analysis and existing experimental study confirm that the FE models with the TI technique could be applicable for beams strengthened by CFRP sheets with a full wrapping length; the technique could not accurately implement the CFRP delamination failure, which occurred for beams with a partial wrapping length. Meanwhile, the FE models with the CE and CB techniques are applicable in the implementation of both CFRP failures (rapture and delamination for both full and partial wrapping lengths, respectively. Where, the ultimate loads' ratios achieved by the FE models using TI, CE and CB techniques about 1.122, 1.047 and 1.045, respectively, comparing to the results of existing experimental tests.

Time dependent mechanical modeling for polymers based on network theory

Energy Technology Data Exchange (ETDEWEB)

Billon, Noëlle [MINES ParisTech, PSL-Research University, CEMEF – Centre de mise en forme des matériaux, CNRS UMR 7635, CS 10207 rue Claude Daunesse 06904 Sophia Antipolis Cedex (France)

2016-05-18

Despite of a lot of attempts during recent years, complex mechanical behaviour of polymers remains incompletely modelled, making industrial design of structures under complex, cyclic and hard loadings not totally reliable. The non linear and dissipative viscoelastic, viscoplastic behaviour of those materials impose to take into account non linear and combined effects of mechanical and thermal phenomena. In this view, a visco-hyperelastic, viscoplastic model, based on network description of the material has recently been developed and designed in a complete thermodynamic frame in order to take into account those main thermo-mechanical couplings. Also, a way to account for coupled effects of strain-rate and temperature was suggested. First experimental validations conducted in the 1D limit on amorphous rubbery like PMMA in isothermal conditions led to pretty goods results. In this paper a more complete formalism is presented and validated in the case of a semi crystalline polymer, a PA66 and a PET (either amorphous or semi crystalline) are used. Protocol for identification of constitutive parameters is described. It is concluded that this new approach should be the route to accurately model thermo-mechanical behaviour of polymers using a reduced number of parameters of some physical meaning.

Dynamics of particle chain formation in a liquid polymer under ac electric field: modeling and experiments

International Nuclear Information System (INIS)

Belijar, G; Valdez-Nava, Z; Diaham, S; Laudebat, L; Lebey, T; Jones, T B

2017-01-01

Polymer/ceramic composite materials are of great interest for their many potential applications because of their ability to combine at least two properties of the constitutive elements: particles and matrix. In most cases, such enhanced properties are required only in one direction. Orthotropic materials can be elaborated by applying an ac electric field to form particle chain structures in the direction of the electric field due to the dielectrophoretic interactions affecting the particles. However, there is still a lack in the understanding of the impact of the structures on the properties of the material. The aim of this study is to propose a predictive model for the evolution of the permittivity during the chain formation, by including micro- and macroscopic phenomena. The chaining model is based on dipole–dipole interactions and the dielectric permittivity is computed through a finite element method. In parallel, an experimental study is performed with online permittivity measurements of composites during chaining. The developed model is able to predict the experimental results from 1 vol% while taking into account parameters such as the resin viscosity and permittivity and the transient evolution of the applied electric field. The formation of particle chains inside a material has applications in many domains such as electrorheological fluids, anisotropic composites, self-recovery materials etc. Such a developed model is a valuable tool for the tailoring of materials. (paper)

Real time polymer nanocomposites-based physical nanosensors: theory and modeling

Science.gov (United States)

Bellucci, Stefano; Shunin, Yuri; Gopeyenko, Victor; Lobanova-Shunina, Tamara; Burlutskaya, Nataly; Zhukovskii, Yuri

2017-09-01

Functionalized carbon nanotubes and graphene nanoribbons nanostructures, serving as the basis for the creation of physical pressure and temperature nanosensors, are considered as tools for ecological monitoring and medical applications. Fragments of nanocarbon inclusions with different morphologies, presenting a disordered system, are regarded as models for nanocomposite materials based on carbon nanoсluster suspension in dielectric polymer environments (e.g., epoxy resins). We have formulated the approach of conductivity calculations for carbon-based polymer nanocomposites using the effective media cluster approach, disordered systems theory and conductivity mechanisms analysis, and obtained the calibration dependences. Providing a proper description of electric responses in nanosensoring systems, we demonstrate the implementation of advanced simulation models suitable for real time control nanosystems. We also consider the prospects and prototypes of the proposed physical nanosensor models providing the comparisons with experimental calibration dependences.

Finite element modeling of piezoelectric elements with complex electrode configuration

International Nuclear Information System (INIS)

Paradies, R; Schläpfer, B

2009-01-01

It is well known that the material properties of piezoelectric materials strongly depend on the state of polarization of the individual element. While an unpolarized material exhibits mechanically isotropic material properties in the absence of global piezoelectric capabilities, the piezoelectric material properties become transversally isotropic with respect to the polarization direction after polarization. Therefore, for evaluating piezoelectric elements the material properties, including the coupling between the mechanical and the electromechanical behavior, should be addressed correctly. This is of special importance for the micromechanical description of piezoelectric elements with interdigitated electrodes (IDEs). The best known representatives of this group are active fiber composites (AFCs), macro fiber composites (MFCs) and the radial field diaphragm (RFD), respectively. While the material properties are available for a piezoelectric wafer with a homogeneous polarization perpendicular to its plane as postulated in the so-called uniform field model (UFM), the same information is missing for piezoelectric elements with more complex electrode configurations like the above-mentioned ones with IDEs. This is due to the inhomogeneous field distribution which does not automatically allow for the correct assignment of the material, i.e. orientation and property. A variation of the material orientation as well as the material properties can be accomplished by including the polarization process of the piezoelectric transducer in the finite element (FE) simulation prior to the actual load case to be investigated. A corresponding procedure is presented which automatically assigns the piezoelectric material properties, e.g. elasticity matrix, permittivity, and charge vector, for finite element models (FEMs) describing piezoelectric transducers according to the electric field distribution (field orientation and strength) in the structure. A corresponding code has been

Nanoporous materials modified with biodegradable polymers as models for drug delivery applications

DEFF Research Database (Denmark)

Gruber, Mathias F; Schulte, Lars; Ndoni, Sokol

2013-01-01

of principle for a system combining these two encapsulation methods and consisting of a nanoporous polymer (NP) with the pores filled with a degradable polymer mixed with a drug model. Rhodamine 6G (R6G) mixed with Poly(l-Lactic Acid) (PLLA) were confined within the 14nm pores of a NP with gyroid morphology...

Multilayer Electroactive Polymer Composite Material

Science.gov (United States)

Harrison, Joycelyn S. (Inventor); Holloway, Nancy M. (Inventor); Park, Cheol (Inventor); Draughon, Gregory K. (Inventor); Ounaies, Zoubeida (Inventor)

2011-01-01

An electroactive material comprises multiple layers of electroactive composite with each layer having unique dielectric, electrical and mechanical properties that define an electromechanical operation thereof when affected by an external stimulus. For example, each layer can be (i) a 2-phase composite made from a polymer with polarizable moieties and an effective amount of carbon nanotubes incorporated in the polymer for a predetermined electromechanical operation, or (ii) a 3-phase composite having the elements of the 2-phase composite and further including a third component of micro-sized to nano-sized particles of an electroactive ceramic incorporated in the polymer matrix.

Organic thin film transistors and polymer light-emitting diodes patterned by polymer inking and stamping

International Nuclear Information System (INIS)

Li Dawen; Guo, L Jay

2008-01-01

To fully realize the advantages of organic flexible electronics, patterning is very important. In this paper we show that a purely additive patterning technique, termed polymer inking and stamping, can be used to pattern conductive polymer PEDOT and fabricate sub-micron channel length organic thin film transistors. In addition, we applied the technique to transfer a stack of metal/conjugated polymer in one step and fabricated working polymer light-emitting devices. Based on the polymer inking and stamping technique, a roll-to-roll printing for high throughput fabrication has been demonstrated. We investigated and explained the mechanism of this process based on the interfacial energy consideration and by using the finite element analysis. This technique can be further extended to transfer more complex stacked layer structures, which may benefit the research on patterning on flexible substrates

Grafted polymers with annealed excluded volume : a model for surfactant association in brushes

NARCIS (Netherlands)

Currie, E.P.K.; Fleer, G.J.; Cohen Stuart, M.A.; Borisov, O.V.

2000-01-01

We present an analytical self-consistent-field (SCF) theory for a neutral polymer brush (a layer of long polymer chains end-grafted to a surface) with annealed excluded volume interactions between the monomer units. This model mimics the reversible adsorption of solute molecules or aggregates, such

Critically Important Object Security System Element Model

Directory of Open Access Journals (Sweden)

I. V. Khomyackov

2012-03-01

Full Text Available A stochastic model of critically important object security system element has been developed. The model includes mathematical description of the security system element properties and external influences. The state evolution of the security system element is described by the semi-Markov process with finite states number, the semi-Markov matrix and the initial semi-Markov process states probabilities distribution. External influences are set with the intensity of the Poisson thread.

Modelling the short-circuit current of polymer bulk heterojunction solar cells

International Nuclear Information System (INIS)

Geens, Wim; Martens, Tom; Poortmans, Jef; Aernouts, Tom; Manca, Jean; Lutsen, Laurence; Heremans, Paul; Borghs, Staf; Mertens, Robert; Vanderzande, Dirk

2004-01-01

An analytical model has been developed to estimate the short-circuit current density of conjugated polymer/fullerene bulk heterojunction solar cells. The model takes into account the solvent-dependent molecular morphology of the donor/acceptor blend, which was revealed by transmission electron microscopy. Field-effect transistors based on single and composite organic layers were fabricated to determine values for the charge carrier mobilities of such films. These values served as input parameters of the model. It is shown that the difference in short-circuit current density that was measured between toluene-cast and chlorobenzene-cast conjugated polymer/fullerene photovoltaic cells (Appl. Phys. Lett. 78 (2001) 841) could be very well simulated with the model. Moreover, the calculations illustrate how increasing the hole and electron mobilities in the photoactive blend can improve the overall short-circuit current density of the solar cell

FINITE ELEMENT MODEL FOR PREDICTING RESIDUAL ...

African Journals Online (AJOL)

FINITE ELEMENT MODEL FOR PREDICTING RESIDUAL STRESSES IN ... the transverse residual stress in the x-direction (σx) had a maximum value of 375MPa ... the finite element method are in fair agreement with the experimental results.

Fabrication and modelling of 3-3 piezoelectric composites

Energy Technology Data Exchange (ETDEWEB)

Perry, Andrew John

2002-07-01

Three-dimensional modelling of a 3-3 piezoelectric structure was carried out using ANSYS finite element modelling software. Hydrophone figures of merit were calculated for structures with increasing amounts of interconnecting porosity. In addition to air being the second phase, polymer fillers were added to the three dimensional model in order to observe the effect of polymer Young's modulus and Poisson's ratio on the piezoelectric response of the composite material. Results show that increasing the porosity has the effect of improving the hydrostatic piezoelectric properties for applications such as low frequency hydrophones. The optimum amount of porosity depends on the figure of merit to be maximised. In order to validate model predictions, porous piezoelectric structures were fabricated by either the BurPS (Burnt out Polymer Spheres) method or polymer foam reticulation. Corresponding measurements of piezoelectric coefficients were carried out on the porous samples. Experimental results confirmed finite element modelling predictions. PZT-porosity composites and PZT-polymer composites were produced exhibiting superior hydrostatic strain constant (d{sub h}), hydrostatic voltage constant (g{sub h}) and hydrostatic figure of merit (d{sub h}g{sub h}) compared to that of dense PZT. (author)

Molecular dynamics modeling the synthetic and biological polymers interactions pre-studied via docking

Science.gov (United States)

Tsvetkov, Vladimir B.; Serbin, Alexander V.

2014-06-01

In previous works we reported the design, synthesis and in vitro evaluations of synthetic anionic polymers modified by alicyclic pendant groups (hydrophobic anchors), as a novel class of inhibitors of the human immunodeficiency virus type 1 ( HIV-1) entry into human cells. Recently, these synthetic polymers interactions with key mediator of HIV-1 entry-fusion, the tri-helix core of the first heptad repeat regions [ HR1]3 of viral envelope protein gp41, were pre-studied via docking in terms of newly formulated algorithm for stepwise approximation from fragments of polymeric backbone and side-group models toward real polymeric chains. In the present article the docking results were verified under molecular dynamics ( MD) modeling. In contrast with limited capabilities of the docking, the MD allowed of using much more large models of the polymeric ligands, considering flexibility of both ligand and target simultaneously. Among the synthesized polymers the dinorbornen anchors containing alternating copolymers of maleic acid were selected as the most representative ligands (possessing the top anti-HIV activity in vitro in correlation with the highest binding energy in the docking). To verify the probability of binding of the polymers with the [HR1]3 in the sites defined via docking, various starting positions of polymer chains were tried. The MD simulations confirmed the main docking-predicted priority for binding sites, and possibilities for axial and belting modes of the ligands-target interactions. Some newly MD-discovered aspects of the ligand's backbone and anchor units dynamic cooperation in binding the viral target clarify mechanisms of the synthetic polymers anti-HIV activity and drug resistance prevention.

Modeling and inverse feedforward control for conducting polymer actuators with hysteresis

International Nuclear Information System (INIS)

Wang, Xiangjiang; Alici, Gursel; Tan, Xiaobo

2014-01-01

Conducting polymer actuators are biocompatible with a small footprint, and operate in air or liquid media under low actuation voltages. This makes them excellent actuators for macro- and micro-manipulation devices, however, their positioning ability or accuracy is adversely affected by their hysteresis non-linearity under open-loop control strategies. In this paper, we establish a hysteresis model for conducting polymer actuators, based on a rate-independent hysteresis model known as the Duhem model. The hysteresis model is experimentally identified and integrated with the linear dynamics of the actuator. This combined model is inverted to control the displacement of the tri-layer actuators considered in this study, without using any external feedback. The inversion requires an inverse hysteresis model which was experimentally identified using an inverse neural network model. Experimental results show that the position tracking errors are reduced by more than 50% when the hysteresis inverse model is incorporated into an inversion-based feedforward controller, indicating the potential of the proposed method in enabling wider use of such smart actuators. (paper)

Infrared laser-induced chaos and conformational disorder in a model polymer crystal: Melting vs ablation

International Nuclear Information System (INIS)

Sumpter, B.G.; Noid, D.W.; Voth, G.A.; Wunderlich, B.

1990-01-01

Molecular dynamics-based computer simulations are presented for the interaction of one and two infrared (IR) laser beams with a model polymer surface. When a single laser beam system is studied over a wide range of intensities, only melting of the polymer, or melting followed by bond dissociation, is observed for up to 100 picoseconds. In contrast, the two-laser simulation results exhibit a marked difference in the energy absorption behavior of the irradiated polymer which, in turn, results in multiple bond dissociations. The results for the one- and two-laser cases studied can be divided into four different classes of physical behavior: (a) the polymer remains in the solid state; (b) the polymer crystal melts; (c) the polymer ablates, but with significant melting (charring); or (d) the polymer ablates with minimal melting. Damage to the model polymer crystal from absorption of energy from either one or two lasers occurs through a mechanism that involves the competition between the absorption of energy and internal energy redistribution. The rate of energy loss from the absorption site(s) relative to the rate of absorption of energy from the radiation field determines rather the polymer melts or ablates (low absorption rates lead to melting or no change and high rates lead to ablation). A sufficiently large rate of energy absorption is only obtainable through the use of two lasers. Two lasers also significantly decrease the total laser intensity required to cause polymer crystal melting. The differences between the one- and two-laser cases are studied by adapting novel signal/subspace techniques to analyze the dynamical changes in the mode spectrum of the polymer as it melts

Determination of elemental impurities in polymer materials of electrical cables of safety systems of nuclear power plants by k(0)-INAA

Czech Academy of Sciences Publication Activity Database

Kučera, Jan; Kubešová, Marie; Bartoníček, B.

2014-01-01

Roč. 300, č. 2 (2014), s. 685-691 ISSN 0236-5731. [6th International Ko Users Workshop. Budapest, 22.09.2013-27.09.2013] R&D Projects: GA TA ČR TA02010218; GA MŠk(XE) LM2011019 Institutional support: RVO:61389005 Keywords : neutron activation analysis * k(0) standardization * polymer materials * element additives * cables of safety systems * nuclear power plant Subject RIV: JF - Nuclear Energetics Impact factor: 1.034, year: 2014

Finite Element Modeling of Reheat Stretch Blow Molding of PET

Science.gov (United States)

Krishnan, Dwarak; Dupaix, Rebecca B.

2004-06-01

Poly (ethylene terephthalate) or PET is a polymer used as a packaging material for consumer products such as beverages, food or other liquids, and in other applications including drawn fibers and stretched films. Key features that make it widely used are its transparency, dimensional stability, gas impermeability, impact resistance, and high stiffness and strength in certain preferential directions. These commercially useful properties arise from the fact that PET crystallizes upon deformation above the glass transition temperature. Additionally, this strain-induced crystallization causes the deformation behavior of PET to be highly sensitive to processing conditions. It is thus crucial for engineers to be able to predict its performance at various process temperatures, strain rates and strain states so as to optimize the manufacturing process. In addressing these issues; a finite element analysis of the reheat blow molding process with PET has been carried out using ABAQUS. The simulation employed a constitutive model for PET developed by Dupaix and Boyce et al.. The model includes the combined effects of molecular orientation and strain-induced crystallization on strain hardening when the material is deformed above the glass transition temperature. The simulated bottles were also compared with actual blow molded bottles to evaluate the validity of the simulation.

Finite element modeling and simulation with ANSYS workbench

CERN Document Server

Chen, Xiaolin

2014-01-01

IntroductionSome Basic ConceptsAn Example in FEA: Spring SystemOverview of ANSYS WorkbenchSummaryProblemsBars and TrussesIntroductionReview of the 1-D Elasticity TheoryModeling of TrussesFormulation of the Bar ElementExamples with Bar ElementsCase Study with ANSYS WorkbenchSummaryProblemsBeams and FramesIntroductionReview of the Beam TheoryModeling of Beams and FramesFormulation of the Beam ElementExamples with Beam ElementsCase Study with ANSYS WorkbenchSummaryProblemsTwo-Dimensional ElasticityIntroductionReview of 2-D Elasticity TheoryModeling of 2-D Elasticity ProblemsFormulation of the Pla

Consistent model reduction of polymer chains in solution in dissipative particle dynamics: Model description

KAUST Repository

Moreno Chaparro, Nicolas

2015-06-30

We introduce a framework for model reduction of polymer chain models for dissipative particle dynamics (DPD) simulations, where the properties governing the phase equilibria such as the characteristic size of the chain, compressibility, density, and temperature are preserved. The proposed methodology reduces the number of degrees of freedom required in traditional DPD representations to model equilibrium properties of systems with complex molecules (e.g., linear polymers). Based on geometrical considerations we explicitly account for the correlation between beads in fine-grained DPD models and consistently represent the effect of these correlations in a reduced model, in a practical and simple fashion via power laws and the consistent scaling of the simulation parameters. In order to satisfy the geometrical constraints in the reduced model we introduce bond-angle potentials that account for the changes in the chain free energy after the model reduction. Following this coarse-graining process we represent high molecular weight DPD chains (i.e., ≥200≥200 beads per chain) with a significant reduction in the number of particles required (i.e., ≥20≥20 times the original system). We show that our methodology has potential applications modeling systems of high molecular weight molecules at large scales, such as diblock copolymer and DNA.

Static, rheological and mechanical properties of polymer nanocomposites studied by computer modeling and simulation.

Science.gov (United States)

Liu, Jun; Zhang, Liqun; Cao, Dapeng; Wang, Wenchuan

2009-12-28

Polymer nanocomposites (PNCs) often exhibit excellent mechanical, thermal, electrical and optical properties, because they combine the performances of both polymers and inorganic or organic nanoparticles. Recently, computer modeling and simulation are playing an important role in exploring the reinforcement mechanism of the PNCs and even the design of functional PNCs. This report provides an overview of the progress made in past decades in the investigation of the static, rheological and mechanical properties of polymer nanocomposites studied by computer modeling and simulation. Emphases are placed on exploring the mechanisms at the molecular level for the dispersion of nanoparticles in nanocomposites, the effects of nanoparticles on chain conformation and glass transition temperature (T(g)), as well as viscoelastic and mechanical properties. Finally, some future challenges and opportunities in computer modeling and simulation of PNCs are addressed.

Modelling the permeability of polymers: a neural network approach

NARCIS (Netherlands)

Wessling, Matthias; Mulder, M.H.V.; Bos, A.; Bos, A.; van der Linden, M.K.T.; Bos, M.; van der Linden, W.E.

1994-01-01

In this short communication, the prediction of the permeability of carbon dioxide through different polymers using a neural network is studied. A neural network is a numeric-mathematical construction that can model complex non-linear relationships. Here it is used to correlate the IR spectrum of a

Primary Metabolism during Biosynthesis of Secondary Wall Polymers of Protoxylem Vessel Elements1[OPEN

Science.gov (United States)

Morisaki, Keiko; Sawada, Yuji; Sano, Ryosuke; Yamamoto, Atsushi; Kurata, Tetsuya; Suzuki, Shiro; Matsuda, Mami; Hasunuma, Tomohisa; Hirai, Masami Yokota

2016-01-01

Xylem vessels, the water-conducting cells in vascular plants, undergo characteristic secondary wall deposition and programmed cell death. These processes are regulated by the VASCULAR-RELATED NAC-DOMAIN (VND) transcription factors. Here, to identify changes in metabolism that occur during protoxylem vessel element differentiation, we subjected tobacco (Nicotiana tabacum) BY-2 suspension culture cells carrying an inducible VND7 system to liquid chromatography-mass spectrometry-based wide-target metabolome analysis and transcriptome analysis. Time-course data for 128 metabolites showed dynamic changes in metabolites related to amino acid biosynthesis. The concentration of glyceraldehyde 3-phosphate, an important intermediate of the glycolysis pathway, immediately decreased in the initial stages of cell differentiation. As cell differentiation progressed, specific amino acids accumulated, including the shikimate-related amino acids and the translocatable nitrogen-rich amino acid arginine. Transcriptome data indicated that cell differentiation involved the active up-regulation of genes encoding the enzymes catalyzing fructose 6-phosphate biosynthesis from glyceraldehyde 3-phosphate, phosphoenolpyruvate biosynthesis from oxaloacetate, and phenylalanine biosynthesis, which includes shikimate pathway enzymes. Concomitantly, active changes in the amount of fructose 6-phosphate and phosphoenolpyruvate were detected during cell differentiation. Taken together, our results show that protoxylem vessel element differentiation is associated with changes in primary metabolism, which could facilitate the production of polysaccharides and lignin monomers and, thus, promote the formation of the secondary cell wall. Also, these metabolic shifts correlate with the active transcriptional regulation of specific enzyme genes. Therefore, our observations indicate that primary metabolism is actively regulated during protoxylem vessel element differentiation to alter the cell’s metabolic

Damping mathematical modelling and dynamic responses for FRP laminated composite plates with polymer matrix

Science.gov (United States)

Liu, Qimao

2018-02-01

This paper proposes an assumption that the fibre is elastic material and polymer matrix is viscoelastic material so that the energy dissipation depends only on the polymer matrix in dynamic response process. The damping force vectors in frequency and time domains, of FRP (Fibre-Reinforced Polymer matrix) laminated composite plates, are derived based on this assumption. The governing equations of FRP laminated composite plates are formulated in both frequency and time domains. The direct inversion method and direct time integration method for nonviscously damped systems are employed to solve the governing equations and achieve the dynamic responses in frequency and time domains, respectively. The computational procedure is given in detail. Finally, dynamic responses (frequency responses with nonzero and zero initial conditions, free vibration, forced vibrations with nonzero and zero initial conditions) of a FRP laminated composite plate are computed using the proposed methodology. The proposed methodology in this paper is easy to be inserted into the commercial finite element analysis software. The proposed assumption, based on the theory of material mechanics, needs to be further proved by experiment technique in the future.

Nonlinear finite element modeling of corrugated board

Science.gov (United States)

A. C. Gilchrist; J. C. Suhling; T. J. Urbanik

1999-01-01

In this research, an investigation on the mechanical behavior of corrugated board has been performed using finite element analysis. Numerical finite element models for corrugated board geometries have been created and executed. Both geometric (large deformation) and material nonlinearities were included in the models. The analyses were performed using the commercial...

Finite element modelling

International Nuclear Information System (INIS)

Tonks, M.R.; Williamson, R.; Masson, R.

2015-01-01

The Finite Element Method (FEM) is a numerical technique for finding approximate solutions to boundary value problems. While FEM is commonly used to solve solid mechanics equations, it can be applied to a large range of BVPs from many different fields. FEM has been used for reactor fuels modelling for many years. It is most often used for fuel performance modelling at the pellet and pin scale, however, it has also been used to investigate properties of the fuel material, such as thermal conductivity and fission gas release. Recently, the United Stated Department Nuclear Energy Advanced Modelling and Simulation Program has begun using FEM as the basis of the MOOSE-BISON-MARMOT Project that is developing a multi-dimensional, multi-physics fuel performance capability that is massively parallel and will use multi-scale material models to provide a truly predictive modelling capability. (authors)

Magnetic resonance studies of solid polymers

International Nuclear Information System (INIS)

Lenk, R.

1969-01-01

This paper is a review of the application of nuclear magnetic resonance (NMR) to solid polymers. In the first, theoretical part, the elements of the theory of NMR, which are necessary for the study of the properties of solid polymers are discussed: the moments method, nuclear relaxation and the distribution of correlation times. In the second part the experimental results are presented. (author) [fr

Solubility of gases and solvents in silicon polymers: molecular simulation and equation of state modeling

DEFF Research Database (Denmark)

Economou, Ioannis; Makrodimitri, Zoi A.; Kontogeorgis, Georgios

2007-01-01

of gas and solvent solubilities using the test particle insertion method of Widom. Polymer chains are modelled using recently developed realistic atomistic force fields. Calculations are performed at various temperatures and ambient pressure. A crossover in the temperature dependence of solubility......) and also the phase equilibria of these mixtures over a wide composition range. In all cases, the agreement between model predictions/correlations and literature experimental data, when available, is excellent.......The solubility of n-alkanes, perfluoroalkanes, noble gases and light gases in four elastomer polymers containing silicon is examined based on molecular simulation and macroscopic equation of state modelling. Polymer melt samples generated from molecular dynamics ( MD) are used for the calculation...

Diffusion driven optofluidic dye lasers encapsulated into polymer chips

DEFF Research Database (Denmark)

Wienhold, Tobias; Breithaupt, Felix; Vannahme, Christoph

2012-01-01

Lab-on-a-chip systems made of polymers are promising for the integration of active optical elements, enabling e.g. on-chip excitation of fluorescent markers or spectroscopy. In this work we present diffusion operation of tunable optofluidic dye lasers in a polymer foil. We demonstrate that these ......Lab-on-a-chip systems made of polymers are promising for the integration of active optical elements, enabling e.g. on-chip excitation of fluorescent markers or spectroscopy. In this work we present diffusion operation of tunable optofluidic dye lasers in a polymer foil. We demonstrate...... that these first order distributed feedback lasers can be operated for more than 90 min at a pulse repetition rate of 2 Hz without fluidic pumping. Ultra-high output pulse energies of more than 10 μJ and laser thresholds of 2 μJ are achieved for resonator lengths of 3 mm. By introducing comparatively large on......-chip dye solution reservoirs, the required exchange of dye molecules is accomplished solely by diffusion. Polymer chips the size of a microscope cover slip (18 × 18 mm2) were fabricated in batches on a wafer using a commercially available polymer (TOPAS® Cyclic Olefin Copolymer). Thermal imprinting...

Ballistic nanoindentation of polymers

Science.gov (United States)

Gotsmann, B.; Rothuizen, H.; Duerig, U.

2008-09-01

Indentation of a sharp (20 nm) cantilevered silicon tip into a polymer (SU8) surface is analyzed experimentally and through finite-element simulations. A rate effect on the microsecond scale that eases indentation is found, in contrast to the commonly observed hardening at high strain rates. The observed rate effect is discussed in terms of adiabatic heating and inertial force overshoot. The estimated magnitude of adiabatic heating is marginal, but the force overshoot itself is large enough to explain the data. The data imply that topographic patterning of a polymer at megahertz rates is feasible.

Characterizing and modeling the pressure- and rate-dependent elastic-plastic-damage behaviors of polypropylene-based polymers

KAUST Repository

Pulungan, Ditho Ardiansyah

2018-02-24

Polymers in general exhibit pressure- and rate-dependent behavior. Modeling such behavior requires extensive, costly and time-consuming experimental work. Common simplifications may lead to severe inaccuracy when using the model for predicting the failure of structures. Here, we propose a viscoelastic viscoplastic damage model for polypropylene-based polymers. Such a set of constitutive equations can be used to describe the response of polypropylene under various strain-rates and stress-triaxiality conditions. Our model can also be applied to a broad range of thermoplastic polymers. We detail the experimental campaign that is needed to identify every parameter of the model at best. We validated the proposed model by performing 3-point bending tests at different loading speeds, where the load-displacement response of polypropylene beam up to failure was accurately predicted.

SULFUR POLYMER ENCAPSULATION

International Nuclear Information System (INIS)

KALB, P.

2001-01-01

Sulfur polymer cement (SPC) is a thermoplastic polymer consisting of 95 wt% elemental sulfur and 5 wt% organic modifiers to enhance long-term durability. SPC was originally developed by the U.S. Bureau of Mines as an alternative to hydraulic cement for construction applications. Previous attempts to use elemental sulfur as a construction material in the chemical industry failed due to premature degradation. These failures were caused by the internal stresses that result from changes in crystalline structure upon cooling of the material. By reacting elemental sulfur with organic polymers, the Bureau of Mines developed a product that successfully suppresses the solid phase transition and significantly improves the stability of the product. SPC, originally named modified sulfur cement, is produced from readily available, inexpensive waste sulfur derived from desulfurization of both flue gases and petroleum. The commercial production of SPC is licensed in the United States by Martin Resources (Odessa, Texas) and is marketed under the trade name Chement 2000. It is sold in granular form and is relatively inexpensive ((approx)$0.10 to 0.12/lb). Application of SPC for the treatment of radioactive, hazardous, and mixed wastes was initially developed and patented by Brookhaven National Laboratory (BNL) in the mid-1980s (Kalb and Colombo, 1985; Colombo et al., 1997). The process was subsequently investigated by the Commission of the European Communities (Van Dalen and Rijpkema, 1989), Idaho National Engineering Laboratory (Darnell, 1991), and Oak Ridge National Laboratory (Mattus and Mattus, 1994). SPC has been used primarily in microencapsulation applications but can also be used for macroencapsulation of waste. SPC microencapsulation has been demonstrated to be an effective treatment for a wide variety of wastes, including incinerator hearth and fly ash; aqueous concentrates such as sulfates, borates, and chlorides; blowdown solutions; soils; and sludges. It is not

Computational modeling of elastic properties of carbon nanotube/polymer composites with interphase regions. Part II: Mechanical modeling

KAUST Repository

Han, Fei; Azdoud, Yan; Lubineau, Gilles

2014-01-01

We present two modeling approaches for predicting the macroscopic elastic properties of carbon nanotubes/polymer composites with thick interphase regions at the nanotube/matrix frontier. The first model is based on local continuum mechanics

Modeling the Coupled Chemo-Thermo-Mechanical Behavior of Amorphous Polymer Networks.

Energy Technology Data Exchange (ETDEWEB)

Zimmerman, Jonathan A. [Sandia National Lab. (SNL-CA), Livermore, CA (United States); Nguyen, Thao D. [Sandia National Lab. (SNL-CA), Livermore, CA (United States); Xiao, Rui [Sandia National Lab. (SNL-CA), Livermore, CA (United States)

2015-02-01

Amorphous polymers exhibit a rich landscape of time-dependent behavior including viscoelasticity, structural relaxation, and viscoplasticity. These time-dependent mechanisms can be exploited to achieve shape-memory behavior, which allows the material to store a programmed deformed shape indefinitely and to recover entirely the undeformed shape in response to specific environmental stimulus. The shape-memory performance of amorphous polymers depends on the coordination of multiple physical mechanisms, and considerable opportunities exist to tailor the polymer structure and shape-memory programming procedure to achieve the desired performance. The goal of this project was to use a combination of theoretical, numerical and experimental methods to investigate the effect of shape memory programming, thermo-mechanical properties, and physical and environmental aging on the shape memory performance. Physical and environmental aging occurs during storage and through exposure to solvents, such as water, and can significantly alter the viscoelastic behavior and shape memory behavior of amorphous polymers. This project – executed primarily by Professor Thao Nguyen and Graduate Student Rui Xiao at Johns Hopkins University in support of a DOE/NNSA Presidential Early Career Award in Science and Engineering (PECASE) – developed a theoretical framework for chemothermo- mechanical behavior of amorphous polymers to model the effects of physical aging and solvent-induced environmental factors on their thermoviscoelastic behavior.

Fluorescense Anisotropy Studies of Molecularly Imprinted Polymer Sensors

Energy Technology Data Exchange (ETDEWEB)

Chen, Yin-Chu; Wang, Zheming; Yan, Mingdi; Prahl, Scott A.

2005-08-03

Molecularly imprinted polymers (MIPs) are used as recognition elements in biochemical sensors. In a fluorescence-based MIP sensor system, it is difficult to distinguish the analyte fluorescence from the background fluorescence of the polymer itself. We studied steady-state fluorescence anisotropy of anthracene imprinted in a polymer (polyurethane) matrix. Vertically polarized excitation light was incident on MIP films coated on silicon wafers; vertically and horizontally polarized emission was measured. We compared the fluorescence anisotropy of MIPs with imprinted molecules, MIPs with the imprinted molecules extracted, MIPs with rebound molecules, and nonimprinted control polymers (without binding cavities). It is shown that differences in fluorescence anisotropy between the polymers and imprinted fluorescent molecules may provide a means to discriminate the fluorescence of analyte from that of the background polymer.

Glass transition temperature of polymer nano-composites with polymer and filler interactions

Science.gov (United States)

Hagita, Katsumi; Takano, Hiroshi; Doi, Masao; Morita, Hiroshi

2012-02-01

We systematically studied versatile coarse-grained model (bead spring model) to describe filled polymer nano-composites for coarse-grained (Kremer-Grest model) molecular dynamics simulations. This model consists of long polymers, crosslink, and fillers. We used the hollow structure as the filler to describe rigid spherical fillers with small computing costs. Our filler model consists of surface particles of icosahedra fullerene structure C320 and a repulsive force from the center of the filler is applied to the surface particles in order to make a sphere and rigid. The filler's diameter is 12 times of beads of the polymers. As the first test of our model, we study temperature dependence of volumes of periodic boundary conditions under constant pressures through NPT constant Andersen algorithm. It is found that Glass transition temperature (Tg) decrease with increasing filler's volume fraction for the case of repulsive interaction between polymer and fillers and Tg weakly increase for attractive interaction.

Particle-in-a-box model of one-dimensional excitons in conjugated polymers

Science.gov (United States)

Pedersen, Thomas G.; Johansen, Per M.; Pedersen, Henrik C.

2000-04-01

A simple two-particle model of excitons in conjugated polymers is proposed as an alternative to usual highly computationally demanding quantum chemical methods. In the two-particle model, the exciton is described as an electron-hole pair interacting via Coulomb forces and confined to the polymer backbone by rigid walls. Furthermore, by integrating out the transverse part, the two-particle equation is reduced to one-dimensional form. It is demonstrated how essentially exact solutions are obtained in the cases of short and long conjugation length, respectively. From a linear combination of these cases an approximate solution for the general case is obtained. As an application of the model the influence of a static electric field on the electron-hole overlap integral and exciton energy is considered.

Discrete element modeling of microstructure of nacre

Science.gov (United States)

Chandler, Mei Qiang; Cheng, Jing-Ru C.

2018-04-01

The microstructure of nacre consists of polygon-shaped aragonite mineral tablets bonded by very thin layers of organic materials and is organized in a brick-mortar morphology. In this research, the discrete element method was utilized to model this structure. The aragonite mineral tablets were modeled with three-dimensional polygon particles generated by the Voronoi tessellation method to represent the Voronoi-like patterns of mineral tablets assembly observed in experiments. The organic matrix was modeled with a group of spring elements. The constitutive relations of the spring elements were inspired from the experimental results of organic molecules from the literature. The mineral bridges were modeled with simple elastic bonds with the parameters based on experimental data from the literature. The bulk stress-strain responses from the models agreed well with experimental results. The model results show that the mineral bridges play important roles in providing the stiffness and yield strength for the nacre, while the organic matrix in providing the ductility for the nacre. This work demonstrated the suitability of particle methods for modeling microstructures of nacre.

Deuteron NMR and modelling in solid polymers

International Nuclear Information System (INIS)

Hirschinger, J.

1992-01-01

Deuteron NMR techniques are described and some recent applications to the study of rotational motions in solid polymers are reviewed. The information content and the domain of applicability of each technique are presented. Ultra-slow motions are studied in real time without any motional model consideration. For very fast motions, computer molecular dynamics simulations are shown to complement the NMR results. Experimental examples deal with the chain motion in the crystalline α-phase of poly(vinylidenefluoride) and nylon 6,6

Study and modeling of heat transfer during the solidification of semi-crystalline polymers

Energy Technology Data Exchange (ETDEWEB)

Le Goff, R.; Poutot, G.; Delaunay, D. [Laboratoire de Thermocinetique de l' ecole polytechnique de l' universite de Nantes, UMR CNRS 6607, rue Christian Pauc, BP 50609 44306 Nantes cedex 3 (France); Fulchiron, R.; Koscher, E. [Laboratoire des Materiaux Polymeres et des Biomateriaux, IMP/UMR CNRS 5627, Universite Claude Bernard, Lyon 1, 69622 Villeurbanne Cedex (France)

2005-12-01

Semi-crystalline polymers are materials whose behavior during their cooling is difficult to model because of the strong coupling between the crystallization, heat transfer, pressure and shear. Thanks to two original apparatus we study solidification of such a polymer without shear. Firstly the comparison between experimental results and a numerical model will permit to validate crystallization kinetic for cooling rate reachable by DSC. The second experiment makes it possible to analyze solidification for high cooling rate, corresponding to some manufacturing processes. It appears that crystallization has an influence on the thermal contact resistance. (author)

Modeling Polymers Containing Rod-Like Fillers: From Morphology to Mechanical Behavior

National Research Council Canada - National Science Library

Balazs, Anna

2004-01-01

... ̂ Predict the macroscopic properties of the reinforced polymers In order to carry out these studies, we employed hybrid models that we recently developed to investigate both the dynamic and equilibrium...

Modeling beams with elements in phase space

International Nuclear Information System (INIS)

Nelson, E.M.

1998-01-01

Conventional particle codes represent beams as a collection of macroparticles. An alternative is to represent the beam as a collection of current carrying elements in phase space. While such a representation has limitations, it may be less noisy than a macroparticle model, and it may provide insights about the transport of space charge dominated beams which would otherwise be difficult to gain from macroparticle simulations. The phase space element model of a beam is described, and progress toward an implementation and difficulties with this implementation are discussed. A simulation of an axisymmetric beam using 1d elements in phase space is demonstrated

Multilayer Finite-Element Model Application to Define the Bearing Structure Element Stress State of Launch Complexes

Directory of Open Access Journals (Sweden)

V. A. Zverev

2016-01-01

Full Text Available The article objective is to justify the rationale for selecting the multilayer finite element model parameters of the bearing structure of a general-purpose launch complex unit.A typical design element of the launch complex unit, i.e. a mount of the hydraulic or pneumatic cylinder, block, etc. is under consideration. The mount represents a set of the cantilevered axis and external structural cage. The most loaded element of the cage is disk to which a moment is transferred from the cantilevered axis due to actuator effort acting on it.To calculate the stress-strain state of disk was used a finite element method. Five models of disk mount were created. The only difference in models was the number of layers of the finite elements through the thickness of disk. There were models, which had one, three, five, eight, and fourteen layers of finite elements through the thickness of disk. For each model, we calculated the equivalent stresses arising from the action of the test load. Disk models were formed and calculated using the MSC Nastran complex software.The article presents results in the table to show data of equivalent stresses in each of the multi-layered models and graphically to illustrate the changing equivalent stresses through the thickness of disk.Based on these results we have given advice on selecting the proper number of layers in the model allowing a desirable accuracy of results with the lowest run time. In addition, it is concluded that there is a need to use the multi-layer models in assessing the performance of structural elements in case the stress exceeds the allowable one in their surface layers.

Towards improved modeling of steel-concrete composite wall elements

International Nuclear Information System (INIS)

Vecchio, Frank J.; McQuade, Ian

2011-01-01

Highlights: → Improved analysis of double skinned steel concrete composite containment walls. → Smeared rotating crack concept applied in formulation of new analytical model. → Model implemented into finite element program; numerically stable and robust. → Models behavior of shear-critical elements with greater ease and improved accuracy. → Accurate assessments of strength, deformation and failure mode of test specimens. - Abstract: The Disturbed Stress Field Model, a smeared rotating crack model for reinforced concrete based on the Modified Compression Field Theory, is adapted to the analysis of double-skin steel-concrete wall elements. The computational model is then incorporated into a two-dimensional nonlinear finite element analysis algorithm. Verification studies are undertaken by modeling various test specimens, including panel elements subject to uniaxial compression, panel elements subjected to in-plane shear, and wall specimens subjected to reversed cyclic lateral displacements. In all cases, the analysis model is found to provide accurate calculations of structural load capacities, pre- and post-peak displacement responses, post-peak ductility, chronology of damage, and ultimate failure mode. Minor deficiencies are found in regards to the accurate portrayal of faceplate buckling and the effects of interfacial slip between the faceplates and the concrete. Other aspects of the modeling procedure that are in need of further research and development are also identified and discussed.

Design of polymer motifs for nucleic acid recognition and assembly stabilization

Science.gov (United States)

Zhou, Zhun

This dissertation describes the synthesis and assembly of bio-functional polymers and the applications of these polymers to drug encapsulation, delivery, and multivalent biomimetic macromolecular recognition between synthetic polymer and nucleic acids. The main content is divided into three parts: (1) polyacidic domains as strongly stabilizing design elements for aqueous phase polyacrylate diblock assembly; (2) small molecule/polymer recognition triggered macromolecular assembly and drug encapsulation; (3) trizaine derivatized polymer as a novel class of "bifacial polymer nucleic acid" (bPoNA) and applications of bPoNA to nanoparticle loading of DNA/RNA, silencing delivery as well as control of aptamer function. Through the studies in part (1) and part (2), it was demonstrated that well-designed polymer motifs are not only able to enhance assemblies driven by non-specific hydrophobic effect, but are also able to direct assemblies based on specific recognitions. In part (3) of this dissertation, this concept was further extended by the design of polyacrylate polymers that are capable of discrete and robust hybridization with nucleic acids. This surprising finding demonstrated both fundamental and practical applications. Overall, these studies provided insights into the rational design elements for improving the bio-functions of synthetic polymers, and significantly expanded the scope of biological applications in which polymers synthesized via controlled radical polymerization may play a role.

Finite element modeling of nanotube structures linear and non-linear models

CERN Document Server

Awang, Mokhtar; Muhammad, Ibrahim Dauda

2016-01-01

This book presents a new approach to modeling carbon structures such as graphene and carbon nanotubes using finite element methods, and addresses the latest advances in numerical studies for these materials. Based on the available findings, the book develops an effective finite element approach for modeling the structure and the deformation of grapheme-based materials. Further, modeling processing for single-walled and multi-walled carbon nanotubes is demonstrated in detail.

Damping mathematical modelling and dynamic responses for FRP laminated composite plates with polymer matrix

Directory of Open Access Journals (Sweden)

Liu Qimao

2018-02-01

Full Text Available This paper proposes an assumption that the fibre is elastic material and polymer matrix is viscoelastic material so that the energy dissipation depends only on the polymer matrix in dynamic response process. The damping force vectors in frequency and time domains, of FRP (Fibre-Reinforced Polymer matrix laminated composite plates, are derived based on this assumption. The governing equations of FRP laminated composite plates are formulated in both frequency and time domains. The direct inversion method and direct time integration method for nonviscously damped systems are employed to solve the governing equations and achieve the dynamic responses in frequency and time domains, respectively. The computational procedure is given in detail. Finally, dynamic responses (frequency responses with nonzero and zero initial conditions, free vibration, forced vibrations with nonzero and zero initial conditions of a FRP laminated composite plate are computed using the proposed methodology. The proposed methodology in this paper is easy to be inserted into the commercial finite element analysis software. The proposed assumption, based on the theory of material mechanics, needs to be further proved by experiment technique in the future.

Cellular Automata Modelling of Photo-Induced Oxidation Processes in Molecularly Doped Polymers

Directory of Open Access Journals (Sweden)

David M. Goldie

2016-11-01

Full Text Available The possibility of employing cellular automata (CA to model photo-induced oxidation processes in molecularly doped polymers is explored. It is demonstrated that the oxidation dynamics generated using CA models exhibit stretched-exponential behavior. This dynamical characteristic is in general agreement with an alternative analysis conducted using standard rate equations provided the molecular doping levels are sufficiently low to prohibit the presence of safe-sites which are impenetrable to dissolved oxygen. The CA models therefore offer the advantage of exploring the effect of dopant agglomeration which is difficult to assess from standard rate equation solutions. The influence of UV-induced bleaching or darkening upon the resulting oxidation dynamics may also be easily incorporated into the CA models and these optical effects are investigated for various photo-oxidation product scenarios. Output from the CA models is evaluated for experimental photo-oxidation data obtained from a series of hydrazone-doped polymers.

Finite Element Modeling of GFRP-Reinforced Concrete Interior Slab-Column Connections Subjected to Moment Transfer

Directory of Open Access Journals (Sweden)

Ahmed Gouda

2015-10-01

Full Text Available A finite element model (FEM was constructed using specialized three-dimensional (3D software to investigate the punching shear behavior of interior slab-column connections subjected to a moment-to-shear ratio of 0.15 m. The FEM was then verified against the experimental results of full-scale interior slab-column connections reinforced with glass fiber reinforcement polymer (GFRP bars previously tested by the authors. The FEM results showed that the constructed model was able to predict the behavior of the slabs with reasonable accuracy. Afterward, the verified model was used to conduct a parametric study to investigate the effects of reinforcement ratio, perimeter-to-depth ratio, and column aspect ratio on the punching shear behavior of such connections. The test results showed that increasing the tested parameters enhanced the overall behavior of the connections in terms of decreasing deflections and reinforcement strain and increasing the ultimate capacity. In addition, the obtained punching shear stresses of the connections were compared to the predictions of the Canadian standard and the American guideline for FRP-reinforced concrete structures.

Time-Dependent Behavior of Reinforced Polymer Concrete Columns under Eccentric Axial Loading

Directory of Open Access Journals (Sweden)

Valentino Paolo Berardi

2012-11-01

Full Text Available Polymer concretes (PCs represent a promising alternative to traditional cementitious materials in the field of new construction. In fact, PCs exhibit high compressive strength and ultimate compressive strain values, as well as good chemical resistance. Within the context of these benefits, this paper presents a study on the time-dependent behavior of polymer concrete columns reinforced with different bar types using a mechanical model recently developed by the authors. Balanced internal reinforcements are considered (i.e., two bars at both the top and bottom of the cross-section. The investigation highlights relevant stress and strain variations over time and, consequently, the emergence of a significant decrease in concrete’s stiffness and strength over time. Therefore, the results indicate that deferred effects due to viscous flow may significantly affect the reliability of reinforced polymer concrete elements over time.

Modeling programmable deformation of self-folding all-polymer structures with temperature-sensitive hydrogels

International Nuclear Information System (INIS)

Guo, Wei; Zhou, Jinxiong; Li, Meie

2013-01-01

Combination of soft active hydrogels with hard passive polymers gives rise to all-polymer composites. The hydrogel is sensitive to external stimuli while the passive polymer is inert. Utilizing the different behaviors of two materials subject to environmental variation, for example temperature, results in self-folding soft machines. We report our efforts to model the programmable deformation of self-folding structures with temperature-sensitive hydrogels. The self-folding structures are realized either by constructing a bilayer structure or by incorporating hydrogels as hinges. The methodology and the results may aid the design, control and fabrication of 3D complex structures from 2D simple configurations through self-assembly. (paper)

A Mechanistic Model for Drug Release in PLGA Biodegradable Stent Coatings Coupled with Polymer Degradation and Erosion

Science.gov (United States)

Zhu, Xiaoxiang; Braatz, Richard D.

2015-01-01

Biodegradable poly(D,L-lactic-co-glycolic acid) (PLGA) coating for applications in drug-eluting stents has been receiving increasing interest as a result of its unique properties compared with biodurable polymers in delivering drug for reducing stents-related side effects. In this work, a mathematical model for describing the PLGA degradation and erosion and coupled drug release from PLGA stent coating is developed and validated. An analytical expression is derived for PLGA mass loss that predicts multiple experimental studies in the literature. An analytical model for the change of the number-average degree of polymerization (or molecular weight) is also derived. The drug transport model incorporates simultaneous drug diffusion through both the polymer solid and the liquid-filled pores in the coating, where an effective drug diffusivity model is derived taking into account factors including polymer molecular weight change, stent coating porosity change, and drug partitioning between solid and aqueous phases. The model is used to describe in vitro sirolimus release from PLGA stent coating, and demonstrates the significance of simultaneous sirolimus release via diffusion through both polymer solid and pore space. The proposed model is compared to existing drug transport models, and the impact of model parameters, limitations and possible extensions of the model are also discussed. PMID:25345656

Discrete Element Modeling

Energy Technology Data Exchange (ETDEWEB)

Morris, J; Johnson, S

2007-12-03

The Distinct Element Method (also frequently referred to as the Discrete Element Method) (DEM) is a Lagrangian numerical technique where the computational domain consists of discrete solid elements which interact via compliant contacts. This can be contrasted with Finite Element Methods where the computational domain is assumed to represent a continuum (although many modern implementations of the FEM can accommodate some Distinct Element capabilities). Often the terms Discrete Element Method and Distinct Element Method are used interchangeably in the literature, although Cundall and Hart (1992) suggested that Discrete Element Methods should be a more inclusive term covering Distinct Element Methods, Displacement Discontinuity Analysis and Modal Methods. In this work, DEM specifically refers to the Distinct Element Method, where the discrete elements interact via compliant contacts, in contrast with Displacement Discontinuity Analysis where the contacts are rigid and all compliance is taken up by the adjacent intact material.

Microcomputed tomography and microfinite element modeling for evaluating polymer scaffolds architecture and their mechanical properties.

Science.gov (United States)

Alberich-Bayarri, Angel; Moratal, David; Ivirico, Jorge L Escobar; Rodríguez Hernández, José C; Vallés-Lluch, Ana; Martí-Bonmatí, Luis; Estellés, Jorge Más; Mano, Joao F; Pradas, Manuel Monleón; Ribelles, José L Gómez; Salmerón-Sánchez, Manuel

2009-10-01

Detailed knowledge of the porous architecture of synthetic scaffolds for tissue engineering, their mechanical properties, and their interrelationship was obtained in a nondestructive manner. Image analysis of microcomputed tomography (microCT) sections of different scaffolds was done. The three-dimensional (3D) reconstruction of the scaffold allows one to quantify scaffold porosity, including pore size, pore distribution, and struts' thickness. The porous morphology and porosity as calculated from microCT by image analysis agrees with that obtained experimentally by scanning electron microscopy and physically measured porosity, respectively. Furthermore, the mechanical properties of the scaffold were evaluated by making use of finite element modeling (FEM) in which the compression stress-strain test is simulated on the 3D structure reconstructed from the microCT sections. Elastic modulus as calculated from FEM is in agreement with those obtained from the stress-strain experimental test. The method was applied on qualitatively different porous structures (interconnected channels and spheres) with different chemical compositions (that lead to different elastic modulus of the base material) suitable for tissue regeneration. The elastic properties of the constructs are explained on the basis of the FEM model that supports the main mechanical conclusion of the experimental results: the elastic modulus does not depend on the geometric characteristics of the pore (pore size, interconnection throat size) but only on the total porosity of the scaffold. (c) 2009 Wiley Periodicals, Inc.

Prebiotic polymers and infrared spectra of galactic sources

International Nuclear Information System (INIS)

Wickramasinghe, N.C.; Hoyle, F.; Brooks, J.; Shaw, G.

1977-01-01

It is stated that infrared absorption features characteristic of molecular dust clouds in the Galaxy may be assigned to complex organic polymers or prebiotic polymers. It could be argued that such highly stable, complex polymers evolve due to radiation processing of molecular mantles on interstellar grains - essentially by a type of natural selection which operates in the interstellar medium. A large fraction of all C, N, O elements in the interstellar medium could be condensed in the form of these stable polymers. Such interstellar material may also account for a significant fraction of the 'insoluble organic matter' which is found in carbonaceous chondrites. (author)

Finite element analysis of three dimensional crack growth by the use of a boundary element sub model

DEFF Research Database (Denmark)

Lucht, Tore

2009-01-01

A new automated method to model non-planar three dimensional crack growth is proposed which combines the advantages of both the boundary element method and the finite element method. The proposed method links the two methods by a submodelling strategy in which the solution of a global finite...... element model containing an approximation of the crack is interpolated to a much smaller boundary element model containing a fine discretization of the real crack. The method is validated through several numerical comparisons and by comparison to crack growth measured in a test specimen for an engineering...

Constitutive model for a stress- and thermal-induced phase transition in a shape memory polymer

International Nuclear Information System (INIS)

Guo, Xiaogang; Liu, Liwu; Liu, Yanju; Zhou, Bo; Leng, Jinsong

2014-01-01

Recently, increasing applications of shape memory polymers have pushed forward the development of appropriate constitutive models for smart materials such as the shape memory polymer. During the heating process, the phase transition, which is a continuous time-dependent process, happens in the shape memory polymer, and various individual phases will form at different configuration temperatures. In addition, these phases can generally be divided into two parts: the frozen and active phase (Liu Y et al 2006 Int. J. Plast. 22 279–313). During the heating or cooling process, the strain will be stored or released with the occurring phase transition between these two parts. Therefore, a shape memory effect emerges. In this paper, a new type of model was developed to characterize the variation of the volume fraction in a shape memory polymer during the phase transition. In addition to the temperature variation, the applied stress was also taken as a significant influence factor on the phase transition. Based on the experimental results, an exponential equation was proposed to describe the relationship between the stress and phase transition temperature. For the sake of describing the mechanical behaviors of the shape memory polymer, a three-dimensional constitutive model was established. Also, the storage strain, which was the key factor of the shape memory effect, was also discussed in detail. Similar to previous works, we first explored the effect of applied stress on storage strain. Through comparisons with the DMA and the creep experimental results, the rationality and accuracy of the new phase transition and constitutive model were finally verified. (paper)

Hybrid Photonic Integration on a Polymer Platform

Directory of Open Access Journals (Sweden)

Ziyang Zhang

2015-09-01

Full Text Available To fulfill the functionality demands from the fast developing optical networks, a hybrid integration approach allows for combining the advantages of various material platforms. We have established a polymer-based hybrid integration platform (polyboard, which provides flexible optical input/ouptut interfaces (I/Os that allow robust coupling of indium phosphide (InP-based active components, passive insertion of thin-film-based optical elements, and on-chip attachment of optical fibers. This work reviews the recent progress of our polyboard platform. On the fundamental level, multi-core waveguides and polymer/silicon nitride heterogeneous waveguides have been fabricated, broadening device design possibilities and enabling 3D photonic integration. Furthermore, 40-channel optical line terminals and compact, bi-directional optical network units have been developed as highly functional, low-cost devices for the wavelength division multiplexed passive optical network. On a larger scale, thermo-optic elements, thin-film elements and an InP gain chip have been integrated on the polyboard to realize a colorless, dual-polarization optical 90° hybrid as the frontend of a coherent receiver. For high-end applications, a wavelength tunable 100Gbaud transmitter module has been demonstrated, manifesting the joint contribution from the polyboard technology, high speed polymer electro-optic modulator, InP driver electronics and ceramic electronic interconnects.

A Mathematical Model of Repeated Impregnation of Porous Bodies with Solutions of Polymers

Directory of Open Access Journals (Sweden)

I. V. Glebov

2015-01-01

Full Text Available The paper describes basic methods of impregnating porous bodies with solutions of polymers and their use to manufacture prepregs. It also describes the existing methods of manufacturing multilayer prepregs to produce aerospace coating of the spacecraft "Soyuz". It is shown that these prepregs have to meet high requirements for the content of the polymer, as compared with other composite materials, about 35 - 40% of the mass. Methods used for their manufacturing are long-term and non-controllable. The assumption is made that using the vacuum impregnation technology of a woven material will allow to accelerate the manufacturing process of these prepregs and improve their quality.In reviewing the technical literature have been found works on modeling the processes of impregnation, but they are aimed only at studying the speed of the woven material impregnation by various fluids and determining the time of impregnation. There were no models found to define prepreg parameters during the process of multiple impregnations. The aim of this work is to develop the simple mathematical model, which enables us to predict the polymer content of volatile products in the prepreg after each cycle of multiple impregnation of woven material with a solution of the polymer.To consider the vacuum impregnation method are used the prepregs based on silica and silica-nylon stitch-bonding fabric and bakelite varnish LBS-4 containing 50 - 60% of phenol resin and the solvent with minor impurities of pure phenol and water, as an example. To describe the process of vacuum impregnation of the porous work-piece is developed a mathematical description of the process of filling the porous space of the material with a varnish. It is assumed that the varnish components fill the porous space of the material in the same proportion as they are contained in the varnish.It is shown that a single impregnation cannot ensure the content of phenol resin in the prepreg over 32%, which does

Magnetic materials and 3D finite element modeling

CERN Document Server

Bastos, Joao Pedro A

2014-01-01

Magnetic Materials and 3D Finite Element Modeling explores material characterization and finite element modeling (FEM) applications. This book relates to electromagnetic analysis based on Maxwell’s equations and application of the finite element (FE) method to low frequency devices. A great source for senior undergraduate and graduate students in electromagnetics, it also supports industry professionals working in magnetics, electromagnetics, ferromagnetic materials science and electrical engineering. The authors present current concepts on ferromagnetic material characterizations and losses. They provide introductory material; highlight basic electromagnetics, present experimental and numerical modeling related to losses and focus on FEM applied to 3D applications. They also explain various formulations, and discuss numerical codes.

Advancements in the behavioral modeling of fuel elements and related structures

International Nuclear Information System (INIS)

Billone, M.C.; Montgomery, R.O.; Rashid, Y.R.; Head, J.L.

1989-01-01

An important aspect of the design and analysis of nuclear reactors is the ability to predict the behavior of fuel elements in the adverse environment of a reactor system. By understanding the thermomechanical behavior of the different materials which constitute a nuclear fuel element, analysis and predictions can be made regarding the integrity and reliability of fuel element designs. The SMiRT conference series, through the division on fuel elements and the post-conference seminars on fuel element modeling, provided technical forums for the international participation in the exchange of knowledge concerning the thermomechanical modeling of fuel elements. This paper discusses the technical advances in the behavioral modeling of fuel elements presented at the SMiRT conference series since its inception in 1971. Progress in the areas of material properties and constitutive relationships, modeling methodologies, and integral modeling approaches was reviewed and is summarized in light of their impact on the thermomechanical modeling of nuclear fuel elements. 34 refs., 5 tabs

Design and Modeling of Symmetric Three Branch Polymer Planar Optical Power Dividers

Directory of Open Access Journals (Sweden)

V. Prajzler

2013-04-01

Full Text Available Two types of polymer-based three-branch symmetric planar optical power dividers (splitters were designed, multimode interference (MMI splitter and triangular shape-spacing splitter. By means of modeling the real structures were simulated as made of Epoxy Novolak Resin on silicon substrate, with silica buffer layer and polymethylmethacrylate as protection cover layer. The design of polymer waveguide structure was done by Beam Propagation Method. After comparing properties of both types of the splitters we have demonstrated that our new polymer based triangular shaped splitter can work simultaneously in broader spectrum, the only condition would be that the waveguides are single-mode guiding. It practically means that, what concerns communication wavelengths, it can on principle simultaneously operate at two mainly used wavelengths, 1310 and 1550 nm.

From polymers to quantum gravity: Triple-scaling in rectangular random matrix models

International Nuclear Information System (INIS)

Myers, R.C.; Periwal, V.

1993-01-01

Rectangular NxM matrix models can be solved in several qualitatively distinct large-N limits, since two independent parameters govern the size of the matrix. Regarded as models of random surfaces, these matrix models interpolate between branched polymer behaviour and two-dimensional quantum gravity. We solve such models in a 'triple-scaling' regime in this paper, with N and M becoming large independently. A correspondence between phase transitions and singularities of mappings from R 2 to R 2 is indicated. At different critical points, the scaling behaviour is determined by (i) two decoupled ordinary differential equations; (ii) an ordinary differential equation and a finite-difference equation; or (iii) two coupled partial differential equations. The Painleve II equation arises (in conjunction with a difference equation) at a point associated with branched polymers. For critical points described by partial differential equations, there are dual weak-coupling/strong-coupling expansions. It is conjectured that the new physics is related to microscopic topology fluctuations. (orig.)

Thermal modelling of Li-ion polymer battery for electric vehicle drive cycles

Science.gov (United States)

Chacko, Salvio; Chung, Yongmann M.

2012-09-01

Time-dependent, thermal behaviour of a lithium-ion (Li-ion) polymer cell has been modelled for electric vehicle (EV) drive cycles with a view to developing an effective battery thermal management system. The fully coupled, three-dimensional transient electro-thermal model has been implemented based on a finite volume method. To support the numerical study, a high energy density Li-ion polymer pouch cell was tested in a climatic chamber for electric load cycles consisting of various charge and discharge rates, and a good agreement was found between the model predictions and the experimental data. The cell-level thermal behaviour under stressful conditions such as high power draw and high ambient temperature was predicted with the model. A significant temperature increase was observed in the stressful condition, corresponding to a repeated acceleration and deceleration, indicating that an effective battery thermal management system would be required to maintain the optimal cell performance and also to achieve a full battery lifesapn.

Micromechanical modeling of the elasto-viscoplastic bahavior of semi-crystalline polymers

NARCIS (Netherlands)

Dommelen, van J.A.W.; Parks, D.M.; Boyce, M.C.; Brekelmans, W.A.M.; Baaijens, F.P.T.

2003-01-01

A micromechanically-based constitutive model for the elasto-viscoplastic deformationand texture evolution of semi-crystalline polymers is developed. The modelidealizes the microstructure to consist of an aggregate of two-phase layered compositeinclusions. A new framework for the composite inclusion

Thermo-mechanical interaction effects in foam cored sandwich panels-correlation between High-order models and Finite element analysis results

DEFF Research Database (Denmark)

Palleti, Hara Naga Krishna Teja; Santiuste, Carlos; Thomsen, Ole Thybo

2010-01-01

Thermo-mechanical interaction effects including thermal material degradation in polymer foam cored sandwich structures is investigated using the commercial Finite Element Analysis (FEA) package ABAQUS/Standard. Sandwich panels with different boundary conditions in the form of simply supported...

Three-Dimensional (3D) Printing of Polymer-Metal Hybrid Materials by Fused Deposition Modeling.

Science.gov (United States)

Fafenrot, Susanna; Grimmelsmann, Nils; Wortmann, Martin; Ehrmann, Andrea

2017-10-19

Fused deposition modeling (FDM) is a three-dimensional (3D) printing technology that is usually performed with polymers that are molten in a printer nozzle and placed line by line on the printing bed or the previous layer, respectively. Nowadays, hybrid materials combining polymers with functional materials are also commercially available. Especially combinations of polymers with metal particles result in printed objects with interesting optical and mechanical properties. The mechanical properties of objects printed with two of these metal-polymer blends were compared to common poly (lactide acid) (PLA) printed objects. Tensile tests and bending tests show that hybrid materials mostly containing bronze have significantly reduced mechanical properties. Tensile strengths of the 3D-printed objects were unexpectedly nearly identical with those of the original filaments, indicating sufficient quality of the printing process. Our investigations show that while FDM printing allows for producing objects with mechanical properties similar to the original materials, metal-polymer blends cannot be used for the rapid manufacturing of objects necessitating mechanical strength.

Elements of matrix modeling and computing with Matlab

CERN Document Server

White, Robert E

2006-01-01

As discrete models and computing have become more common, there is a need to study matrix computation and numerical linear algebra. Encompassing a diverse mathematical core, Elements of Matrix Modeling and Computing with MATLAB examines a variety of applications and their modeling processes, showing you how to develop matrix models and solve algebraic systems. Emphasizing practical skills, it creates a bridge from problems with two and three variables to more realistic problems that have additional variables. Elements of Matrix Modeling and Computing with MATLAB focuses on seven basic applicat

Finite-Element Modeling of Timber Joints with Punched Metal Plate Fasteners

DEFF Research Database (Denmark)

Ellegaard, Peter

2006-01-01

The focus of this paper is to describe the idea and the theory behind a finite-element model developed for analysis of timber trusses with punched metal plate fasteners (nail plates). The finite-element model includes the semirigid and nonlinear behavior of the joints (nonlinear nail and plate...... elements) and contact between timber beams, if any (bilinear contact elements). The timber beams have linear-elastic properties. The section forces needed for design of the joints are given directly by the finite-element model, since special elements are used to model the nail groups and the nail plate...... the behavior of the joints very well at lower load levels. At higher load levels the stiffness is overestimated due to development of cracks in the timber and the linear-elastic timber properties in the finite-element model....

Modeling and analysis rheology of polymers for application in technologies “self-crimping” and its adaptation to the practices of Polymer Materials Engineering

OpenAIRE

N. Montanes; L. Sánchez-Nacher; M.J. Reig; O. Fenollar; T. Boronat

2017-01-01

[EN] Polymers are manufactured in molted state, so the rheological properties are mandatory in order to analyzeand evaluate its processability. The prediction of the viscoelastic response of a material and the simulationof the behavior of the same when it is processed is achieved with the application of the rheological models.In the preparation by extrusion of bicomponent polymer bers with self-crimping e ect it is essentialthat the two components have the same viscosity...

Particle-in-a-box model of exciton absorption and electroabsorption in conjugated polymers

Science.gov (United States)

Pedersen, Thomas G.

2000-12-01

The recently proposed particle-in-a-box model of one-dimensional excitons in conjugated polymers is applied in calculations of optical absorption and electroabsorption spectra. It is demonstrated that for polymers of long conjugation length a superposition of single exciton resonances produces a line shape characterized by a square-root singularity in agreement with experimental spectra near the absorption edge. The effects of finite conjugation length on both absorption and electroabsorption spectra are analyzed.

Chain confinement, phase transitions, and lamellar structure in semicrystalline polymers, polymer blends and polymer nanocomposites

Science.gov (United States)

Chen, Huipeng

Recent studies suggest that there are three phase fractions in semicrystalline polymers, the crystalline, the mobile amorphous and the rigid amorphous phases. Due to the distinct properties of the rigid amorphous fraction, RAF, it has been investigated for more than twenty years. In this thesis, a general method using quasi-isothermal temperature-modulated differential scaning calorimetry, DSC, is provided for the first time to obtain the temperature dependent RAF and the other two fractions, crystalline fraction and mobile amorphous fraction, MAF. For poly(ethylene terephthalate), PET, our results show RAF was vitrified during quasi-isothermal cooling after crystallization had been completed and became totally devitrified during quasi-isothermal heating before the start of melting. Several years after people initially discovered the existence of RAF, another issue arose relating to the physical location of RAF and mobile amorphous fraction, MAF, within a lamellar stack model. Two very different models to describe the location of RAF were proposed. In the Heterogeneous Stack Model, HET, RAF is located outside the lamellar stacks. In the Homogeneous Stack Model, HSM, RAF was located inside the lamellar stacks. To determine the lamellar structure of semicrystalline polymers comprising three phase, a general method is given in this thesis by using a combination of the DSC and small angle X-ray scattering, SAXS techniques. It has been applied to Nylon 6, isotactic polystyrene, iPS, and PET. It was found for all of these materials, the HSM model is correct to describe the lamellar structure. In addition to the determination of lamellar structures, this method can also provide the exact fraction of MAF inside and outside lamellar stacks for binary polymer blends. For binary polymer blends, MAF, normally is located partially inside and partially outside the lamellar stacks. However, the quantification of the MAF inside and outside the lamellar stacks has now been provided

Validation of High Displacement Piezoelectric Actuator Finite Element Models

Science.gov (United States)

Taleghani, B. K.

2000-01-01

The paper presents the results obtained by using NASTRAN(Registered Trademark) and ANSYS(Regitered Trademark) finite element codes to predict doming of the THUNDER piezoelectric actuators during the manufacturing process and subsequent straining due to an applied input voltage. To effectively use such devices in engineering applications, modeling and characterization are essential. Length, width, dome height, and thickness are important parameters for users of such devices. Therefore, finite element models were used to assess the effects of these parameters. NASTRAN(Registered Trademark) and ANSYS(Registered Trademark) used different methods for modeling piezoelectric effects. In NASTRAN(Registered Trademark), a thermal analogy was used to represent voltage at nodes as equivalent temperatures, while ANSYS(Registered Trademark) processed the voltage directly using piezoelectric finite elements. The results of finite element models were validated by using the experimental results.

SPLAI: Computational Finite Element Model for Sensor Networks

Directory of Open Access Journals (Sweden)

Ruzana Ishak

2006-01-01

Full Text Available Wireless sensor network refers to a group of sensors, linked by a wireless medium to perform distributed sensing task. The primary interest is their capability in monitoring the physical environment through the deployment of numerous tiny, intelligent, wireless networked sensor nodes. Our interest consists of a sensor network, which includes a few specialized nodes called processing elements that can perform some limited computational capabilities. In this paper, we propose a model called SPLAI that allows the network to compute a finite element problem where the processing elements are modeled as the nodes in the linear triangular approximation problem. Our model also considers the case of some failures of the sensors. A simulation model to visualize this network has been developed using C++ on the Windows environment.

Incorporating Embedded Microporous Layers into Topologically Equivalent Pore Network Models for Oxygen Diffusivity Calculations in Polymer Electrolyte Membrane Fuel Cell Gas Diffusion Layers

International Nuclear Information System (INIS)

Fazeli, Mohammadreza; Hinebaugh, James; Bazylak, Aimy

2016-01-01

Highlights: • Pore network model for modeling PEMFC MPL-coated GDL effective diffusivity. • Bilayered GDL (substrate and MPL) is modeled with a hybrid network of block MPL elements combined with discrete substrate pores. • Diffusivities of MPL-coated GDLs agree with analytical solutions. - Abstract: In this work, a voxel-based methodology is introduced for the hybridization of a pore network with interspersed nano-porous material elements allowing pore network based oxygen diffusivity calculations in a 3D image of a polymer electrolyte membrane (PEM) fuel cell gas diffusion layer (GDL) with an embedded microporous layer (MPL). The composite GDL is modeled by combining a hybrid network of block MPL elements with prescribed bulk material properties and a topologically equivalent network of larger discrete pores and throats that are directly derived from the 3D image of the GDL substrate. This hybrid network was incorporated into a pore network model, and effective diffusivity predictions of GDL materials with MPL coatings were obtained. Stochastically generated numerical models of carbon paper substrates with and without MPLs were used, and the pore space was directly extracted from this realistic geometry as the input for the pore network model. The effective diffusion coefficient of MPL-coated GDL materials was predicted from 3D images in a pore network modeling environment without resolving the nano-scale structure of the MPL. This method is particularly useful due to the disparate length scales that are involved when attempting to capture pore-scale transport in the GDL. Validation was performed by comparing our predicted diffusivity values to analytical predictions, and excellent agreement was observed. Upon conducting a mesh sensitivity study, it was determined that an MPL element size of 7 μm provided sufficiently high resolution for accurately describing the MPL nano-structure.

A holistic 3D finite element simulation model for thermoelectric power generator element

International Nuclear Information System (INIS)

Wu, Guangxi; Yu, Xiong

2014-01-01

Highlights: • Development of a holistic simulation model for the thermoelectric energy harvester. • Account for delta Seebeck coefficient and carrier charge densities variations. • Solution of thermo-electric coupling problem with finite element method. • Model capable of predicting phenomena not captured by traditional models. • A simulation tool for design of innovative TEM materials and structures. - Abstract: Harvesting the thermal energy stored in the ambient environment provides a potential sustainable energy source. Thermoelectric power generators have advantages of having no moving parts, being durable, and light-weighted. These unique features are advantageous for many applications (i.e., carry-on medical devices, embedded infrastructure sensors, aerospace, transportation, etc.). To ensure the efficient applications of thermoelectric energy harvesting system, the behaviors of such systems need to be fully understood. Finite element simulations provide important tools for such purpose. Although modeling the performance of thermoelectric modules has been conducted by many researchers, due to the complexity in solving the coupled problem, the influences of the effective Seebeck coefficient and carrier density variations on the performance of thermoelectric system are generally neglected. This results in an overestimation of the power generator performance under strong-ionization temperature region. This paper presents an advanced simulation model for thermoelectric elements that considers the effects of both factors. The mathematical basis of this model is firstly presented. Finite element simulations are then implemented on a thermoelectric power generator unit. The characteristics of the thermoelectric power generator and their relationship to its performance are discussed under different working temperature regions. The internal physics processes of the TEM harvester are analyzed from the results of computational simulations. The new model

Creep-Fatigue Relationsihps in Electroactive Polymer Systems and Predicted Effects in an Actuator Design

Science.gov (United States)

Vinogradov, Aleksandra M.; Ihlefeld, Curtis M.; Henslee, Issac

2009-01-01

The paper concerns the time-dependent behavior of electroactive polymers (EAP) and their use in advanced intelligent structures for space exploration. Innovative actuator design for low weight and low power valves required in small plants planned for use on the moon for chemical analysis is discussed. It is shown that in-depth understanding of cyclic loading effects observed through accelerated creep rates due to creep-fatigue interaction in polymers is critical in terms of proper functioning of EAP based actuator devices. In the paper, an overview of experimental results concerning the creep properties and cyclic creep response of a thin film piezoelectric polymer polyvinylidene fluoride (PVDF) is presented. The development of a constitutive creep-fatigue interaction model to predict the durability and service life of electroactive polymers is discussed. A novel method is proposed to predict damage accumulation and fatigue life of polymers under oyclic loading conditions in the presence of creep. The study provides a basis for ongoing research initiatives at the NASA Kennedy Space Center in the pursuit of new technologies using EAP as active elements for lunar exploration systems.

Polymer property modeling using grid technology for design of structured products

DEFF Research Database (Denmark)

Chelakara Satyanarayana, Kavitha; Gani, Rafiqul; Abildskov, Jens

2007-01-01

Property prediction for a given polymer structure using group contribution models require that the structure can be fully represented by groups with well-defined contributions for that particular property. Frequently this cannot be accomplished. To overcome this limitation a group contribution(+)...

Gas-phase synthesis of magnetic metal/polymer nanocomposites

Science.gov (United States)

Starsich, Fabian H. L.; Hirt, Ann M.; Stark, Wendelin J.; Grass, Robert N.

2014-12-01

Highly magnetic metal Co nanoparticles were produced via reducing flame spray pyrolysis, and directly coated with an epoxy polymer in flight. The polymer content in the samples varied between 14 and 56 wt% of nominal content. A homogenous dispersion of Co nanoparticles in the resulting nanocomposites was visualized by electron microscopy. The size and crystallinity of the metallic fillers was not affected by the polymer, as shown by XRD and magnetic hysteresis measurements. The good control of the polymer content in the product nanocomposite was shown by elemental analysis. Further, the successful polymerization in the gas phase was demonstrated by electron microscopy and size measurements. The presented effective, dry and scalable one-step synthesis method for highly magnetic metal nanoparticle/polymer composites presented here may drastically decrease production costs and increase industrial yields.

Demonstration of a multiscale modeling technique: prediction of the stress–strain response of light activated shape memory polymers

International Nuclear Information System (INIS)

Beblo, Richard V; Weiland, Lisa Mauck

2010-01-01

Presented is a multiscale modeling method applied to light activated shape memory polymers (LASMPs). LASMPs are a new class of shape memory polymer (SMPs) being developed for adaptive structures applications where a thermal stimulus is undesirable. LASMP developmental emphasis is placed on optical manipulation of Young's modulus. A multiscale modeling approach is employed to anticipate the soft and hard state moduli solely on the basis of a proposed molecular formulation. Employing such a model shows promise for expediting down-selection of favorable formulations for synthesis and testing, and subsequently accelerating LASMP development. An empirical adaptation of the model is also presented which has applications in system design once a formulation has been identified. The approach employs rotational isomeric state theory to build a molecular scale model of the polymer chain yielding a list of distances between the predicted crosslink locations, or r-values. The r-values are then fitted with Johnson probability density functions and used with Boltzmann statistical mechanics to predict stress as a function of the strain of the phantom polymer network. Empirical adaptation for design adds junction constraint theory to the modeling process. Junction constraint theory includes the effects of neighboring chain interactions. Empirical fitting results in numerically accurate Young's modulus predictions. The system is modular in nature and thus lends itself well to being adapted to other polymer systems and development applications

MOLECULARLY IMPRINTED POLYMER TECHNOLOGY: A ...

African Journals Online (AJOL)

dell

Cross-linking ensures polymer rigidity that “freezes” the 3-D molecular architecture of the binding cavity when the ... molecular technology applications whose potential is still .... recognition element is responsible for the selective ... organic treatments, making them superior ... efficiency with which such materials may be.

Some fundamental and applicative properties of [polymer/nano-SiC] hybrid nanocomposites

International Nuclear Information System (INIS)

Kassiba, A; Boucle, J; Makowska-Janusik, M; Errien, N

2007-01-01

Hybrid nanocomposites which combine polymer as host matrix and nanocrystals as active elements are promising functional materials for electronics, optics or photonics. In these systems, the physical response is governed by the nanocrystal features (size, surface and defect states), the polymer properties and the polymer-nanocrystal interface. This work reviews some selective nanostructured architectures based on active elements such as silicon carbide (SiC) nanocrystals and polymer host matrices. Beyond an overview of some key properties of the nanocrystals, a main part will be devoted to the electro-optical (EO) properties of SiC based hybrid systems where SiC nanocrystals are embedded in polymer matrices of different chemical nature such as poly-(methylmethacrylate) (PMMA), poly-vinylcarbazole (PVK) or polycarbonate. Using this approach, the organic-inorganic interface effects are emphasised with regard to the dielectric or hole transporting behaviour of PMMA and PVK respectively. These effects are illustrated through different EO responses associated with hybrid composites based on PMMA or PVK

Some fundamental and applicative properties of [polymer/nano-SiC] hybrid nanocomposites

Science.gov (United States)

Kassiba, A.; Bouclé, J.; Makowska-Janusik, M.; Errien, N.

2007-08-01

Hybrid nanocomposites which combine polymer as host matrix and nanocrystals as active elements are promising functional materials for electronics, optics or photonics. In these systems, the physical response is governed by the nanocrystal features (size, surface and defect states), the polymer properties and the polymer-nanocrystal interface. This work reviews some selective nanostructured architectures based on active elements such as silicon carbide (SiC) nanocrystals and polymer host matrices. Beyond an overview of some key properties of the nanocrystals, a main part will be devoted to the electro-optical (EO) properties of SiC based hybrid systems where SiC nanocrystals are embedded in polymer matrices of different chemical nature such as poly-(methylmethacrylate) (PMMA), poly-vinylcarbazole (PVK) or polycarbonate. Using this approach, the organic-inorganic interface effects are emphasised with regard to the dielectric or hole transporting behaviour of PMMA and PVK respectively. These effects are illustrated through different EO responses associated with hybrid composites based on PMMA or PVK.

An affine microsphere approach to modeling strain-induced crystallization in rubbery polymers

Science.gov (United States)

Nateghi, A.; Dal, H.; Keip, M.-A.; Miehe, C.

2018-01-01

Upon stretching a natural rubber sample, polymer chains orient themselves in the direction of the applied load and form crystalline regions. When the sample is retracted, the original amorphous state of the network is restored. Due to crystallization, properties of rubber change considerably. The reinforcing effect of the crystallites stiffens the rubber and increases the crack growth resistance. It is of great importance to understand the mechanism leading to strain-induced crystallization. However, limited theoretical work has been done on the investigation of the associated kinetics. A key characteristic observed in the stress-strain diagram of crystallizing rubber is the hysteresis, which is entirely attributed to strain-induced crystallization. In this work, we propose a micromechanically motivated material model for strain-induced crystallization in rubbers. Our point of departure is constructing a micromechanical model for a single crystallizing polymer chain. Subsequently, a thermodynamically consistent evolution law describing the kinetics of crystallization on the chain level is proposed. This chain model is then incorporated into the affine microsphere model. Finally, the model is numerically implemented and its performance is compared to experimental data.

Deformation analysis of polymers composites: rheological model involving time-based fractional derivative

DEFF Research Database (Denmark)

Zhou, H. W.; Yi, H. Y.; Mishnaevsky, Leon

2017-01-01

A modeling approach to time-dependent property of Glass Fiber Reinforced Polymers (GFRP) composites is of special interest for quantitative description of long-term behavior. An electronic creep machine is employed to investigate the time-dependent deformation of four specimens of dog-bond-shaped......A modeling approach to time-dependent property of Glass Fiber Reinforced Polymers (GFRP) composites is of special interest for quantitative description of long-term behavior. An electronic creep machine is employed to investigate the time-dependent deformation of four specimens of dog......-bond-shaped GFRP composites at various stress level. A negative exponent function based on structural changes is introduced to describe the damage evolution of material properties in the process of creep test. Accordingly, a new creep constitutive equation, referred to fractional derivative Maxwell model...... by the fractional derivative Maxwell model proposed in the paper are in a good agreement with the experimental data. It is shown that the new creep constitutive model proposed in the paper needs few parameters to represent various time-dependent behaviors....

Polymer dynamics from synthetic polymers to proteins

Indian Academy of Sciences (India)

Abstract. Starting from the standard model of polymer motion – the Rouse model – .... reptation and the escape processes (creep motion) from the tube. .... scattering curves from an arrangement of small mesoscopic spheres also allows a.

Controlled Interactions between Two Dimensional Layered Inorganic Nanosheets and Polymers

Science.gov (United States)

2016-06-15

AFRL-AFOSR-JP-TR-2016-0071 Controlled Interactions between Two Dimensional Layered Inorganic Nanosheets and Polymers Cheolmin Park YONSEI UNIVERSITY...Interactions between Two Dimensional Layered Inorganic Nanosheets and Polymers 5a.  CONTRACT NUMBER 5b.  GRANT NUMBER FA2386-14-1-4054 5c.  PROGRAM ELEMENT...prospects for a variety of emerging applications in a broad range of fields, such as electronics, energy conversion and storage, catalysis and polymer

Precise control of polymer coated nanopores by nanoparticle additives: Insights from computational modeling

Energy Technology Data Exchange (ETDEWEB)

Eskandari Nasrabad, Afshin; Coalson, Rob D. [Department of Chemistry, University of Pittsburgh, Pittsburgh, Pennsylvania 15260 (United States); Jasnow, David [Department of Physics and Astronomy, University of Pittsburgh, Pittsburgh, Pennsylvania 15260 (United States); Zilman, Anton [Department of Physics, University of Toronto, Toronto, Ontario M5S 1A7 (Canada)

2016-08-14

Polymer-nanoparticle composites are a promising new class of materials for creation of controllable nano-patterned surfaces and nanopores. We use coarse-grained molecular dynamics simulations augmented with analytical theory to study the structural transitions of surface grafted polymer layers (brushes) induced by infiltration of nanoparticles that are attracted to the polymers in the layer. We systematically compare two different polymer brush geometries: one where the polymer chains are grafted to a planar surface and the other where the chains are grafted to the inside of a cylindrical nanochannel. We perform a comprehensive study of the effects of the material parameters such as the polymer chain length, chain grafting density, nanoparticle size, strength of attraction between nanoparticles and polymer monomers, and, in the case of the cylindrically grafted brush, the radius of the cylinder. We find a very general behavioral motif for all geometries and parameter values: the height of the polymer brush is non-monotonic in the nanoparticle concentration in solution. As the nanoparticle concentration increases, the brush height first decreases and after passing through a minimum value begins to increase, resulting in the swelling of the nanoparticle infused brush. These morphological features may be useful for devising tunable “smart” nano-devices whose effective dimensions can be reversibly and precisely adjusted by changing the nanoparticle concentration in solution. The results of approximate Self-Consistent Field Theory (SCFT) calculations, applicable in the regime of strong brush stretching, are compared to the simulation results. The SCFT calculations are found to be qualitatively, even semi-quantitatively, accurate when applied within their intended regime of validity, and provide a useful and efficient tool for modeling such materials.

Multifunctional Polymer Microbubbles for Advanced Sentinel Lymph Node Imaging and Mapping

Science.gov (United States)

2012-06-01

of thiolated poly(acrylic acid) with fluorescein attached. (b) Bright field image of large bubbles stabilized by polymer and phospholipid...Page 1 of 6 AD_________________ Award Number: W81XWH-11-1-0215 TITLE:   Multifunctional Polymer Microbubbles for Advanced... Polymer Microbubbles for Advanced Sentinel Lymph Node Imaging and Mapping 5b. GRANT NUMBER W81XWH-11-1-0215   5c. PROGRAM ELEMENT NUMBER 6

Magnetic polymer nanocomposites for sensing applications

KAUST Repository

Alfadhel, Ahmed

2014-11-01

We report the fabrication and characterization of magnetic polymer nanocomposites for a wide range of sensing applications. The composites are made of magnetic nanowires (NWs) incorporated into polymers such as polydimethylsiloxane (PDMS) or UV sensitive SU-S. The developed composites utilize the permanent magnetic behavior of the NWs, allowing remote operation without an additional magnetic field to magnetize the NWs, which simplifies miniaturization and integration in microsystems. In addition, the nanocomposite benefits from the easy patterning of the polymer leading to a corrosion resistant, highly elastic, and permanent magnetic material that can be used to develop highly sensitive systems. Nanocomposite pillars are realized and integrated on magnetic sensor elements to achieve highly sensitive and power efficient flow and tactile sensors. The developed flow sensor can detect air and water flow at a power consumption as little as SO nW and a resolution up to 15 μm/s with easily modifiable performance. A tactile sensor element prototype is realized using the same concept, where a pressure range of 0-169 kPa is detected with a resolution of up to 1.3 kPa. © 2014 IEEE.

Studies on Effective Elastic Properties of CNT/Nano-Clay Reinforced Polymer Hybrid Composite

Science.gov (United States)

Thakur, Arvind Kumar; Kumar, Puneet; Srinivas, J.

2016-02-01

This paper presents a computational approach to predict elastic propertiesof hybrid nanocomposite material prepared by adding nano-clayplatelets to conventional CNT-reinforced epoxy system. In comparison to polymers alone/single-fiber reinforced polymers, if an additional fiber is added to the composite structure, it was found a drastic improvement in resultant properties. In this regard, effective elastic moduli of a hybrid nano composite are determined by using finite element (FE) model with square representative volume element (RVE). Continuum mechanics based homogenization of the nano-filler reinforced composite is considered for evaluating the volumetric average of the stresses and the strains under different periodic boundary conditions.A three phase Halpin-Tsai approach is selected to obtain the analytical result based on micromechanical modeling. The effect of the volume fractions of CNTs and nano-clay platelets on the mechanical behavior is studied. Two different RVEs of nano-clay platelets were used to investigate the influence of nano-filler geometry on composite properties. The combination of high aspect ratio of CNTs and larger surface area of clay platelets contribute to the stiffening effect of the hybrid samples. Results of analysis are validated with Halpin-Tsai empirical formulae.

A directed walk model of a long chain polymer in a slit with attractive walls

International Nuclear Information System (INIS)

Brak, R; Owczarek, A L; Rechnitzer, A; Whittington, S G

2005-01-01

We present the exact solutions of various directed walk models of polymers confined to a slit and interacting with the walls of the slit via an attractive potential. We consider three geometric constraints on the ends of the polymer and concentrate on the long chain limit. Apart from the general interest in the effect of geometrical confinement, this can be viewed as a two-dimensional model of steric stabilization and sensitized flocculation of colloidal dispersions. We demonstrate that the large width limit admits a phase diagram that is markedly different from the one found in a half-plane geometry, even when the polymer is constrained to be fixed at both ends on one wall. We are not able to find a closed form solution for the free energy for finite width, at all values of the interaction parameters, but we can calculate the asymptotic behaviour for large widths everywhere in the phase plane. This allows us to find the force between the walls induced by the polymer and hence the regions of the plane where either steric stabilization or sensitized flocculation would occur

Effect of porosity and tortuosity of electrodes on carbon polymer soft actuators

Science.gov (United States)

S, Sunjai Nakshatharan; Punning, Andres; Johanson, Urmas; Aabloo, Alvo

2018-01-01

This work presents an electro-mechanical model and simulation of ionic electroactive polymer soft actuators with a porous carbon electrode, polymer membrane, and ionic liquid electrolyte. An attempt is made to understand the effects of specific properties of the porous electrodes such as porosity and tortuosity on the charge dynamics and mechanical performance of the actuator. The model uses porous electrode theory to study the electrochemical response of the system. The mechanical response of the whole laminate is attributed to the evolution of local stresses caused by diffusion of ions (diffusion-induced stresses or chemical stresses). The model indicates that in actuators with porous electrode, the diffusion coefficient of ions, conductivity of the electrodes, and ionic conductivity in both electrodes and separator are altered significantly. In addition, the model leads to an obvious deduction that the ions that are highly active in terms of mobility will dominate the whole system in terms of resulting mechanical deformation direction and rate of deformation. Finally, to validate the model, simulations are conducted using the finite element method, and the outcomes are compared with the experimental data. Significant effort has been put forward to experimentally measure the key parameters essential for the validation of the model. The results show that the model developed is able to well predict the behavior of the actuator, providing a comprehensive understanding of charge dynamics in ionic polymer actuator with porous electrodes.

A multi-species exchange model for fully fluctuating polymer field theory simulations.

Science.gov (United States)

Düchs, Dominik; Delaney, Kris T; Fredrickson, Glenn H

2014-11-07

Field-theoretic models have been used extensively to study the phase behavior of inhomogeneous polymer melts and solutions, both in self-consistent mean-field calculations and in numerical simulations of the full theory capturing composition fluctuations. The models commonly used can be grouped into two categories, namely, species models and exchange models. Species models involve integrations of functionals that explicitly depend on fields originating both from species density operators and their conjugate chemical potential fields. In contrast, exchange models retain only linear combinations of the chemical potential fields. In the two-component case, development of exchange models has been instrumental in enabling stable complex Langevin (CL) simulations of the full complex-valued theory. No comparable stable CL approach has yet been established for field theories of the species type. Here, we introduce an extension of the exchange model to an arbitrary number of components, namely, the multi-species exchange (MSE) model, which greatly expands the classes of soft material systems that can be accessed by the complex Langevin simulation technique. We demonstrate the stability and accuracy of the MSE-CL sampling approach using numerical simulations of triblock and tetrablock terpolymer melts, and tetrablock quaterpolymer melts. This method should enable studies of a wide range of fluctuation phenomena in multiblock/multi-species polymer blends and composites.

Multiple Linear Regression Modeling To Predict the Stability of Polymer-Drug Solid Dispersions: Comparison of the Effects of Polymers and Manufacturing Methods on Solid Dispersion Stability.

Science.gov (United States)

Fridgeirsdottir, Gudrun A; Harris, Robert J; Dryden, Ian L; Fischer, Peter M; Roberts, Clive J

2018-03-29

Solid dispersions can be a successful way to enhance the bioavailability of poorly soluble drugs. Here 60 solid dispersion formulations were produced using ten chemically diverse, neutral, poorly soluble drugs, three commonly used polymers, and two manufacturing techniques, spray-drying and melt extrusion. Each formulation underwent a six-month stability study at accelerated conditions, 40 °C and 75% relative humidity (RH). Significant differences in times to crystallization (onset of crystallization) were observed between both the different polymers and the two processing methods. Stability from zero days to over one year was observed. The extensive experimental data set obtained from this stability study was used to build multiple linear regression models to correlate physicochemical properties of the active pharmaceutical ingredients (API) with the stability data. The purpose of these models is to indicate which combination of processing method and polymer carrier is most likely to give a stable solid dispersion. Six quantitative mathematical multiple linear regression-based models were produced based on selection of the most influential independent physical and chemical parameters from a set of 33 possible factors, one model for each combination of polymer and processing method, with good predictability of stability. Three general rules are proposed from these models for the formulation development of suitably stable solid dispersions. Namely, increased stability is correlated with increased glass transition temperature ( T g ) of solid dispersions, as well as decreased number of H-bond donors and increased molecular flexibility (such as rotatable bonds and ring count) of the drug molecule.

Evaluation of two models for predicting elemental accumulation by arthropods

International Nuclear Information System (INIS)

Webster, J.R.; Crossley, D.A. Jr.

1978-01-01

Two different models have been proposed for predicting elemental accumulation by arthropods. Parameters of both models can be quantified from radioisotope elimination experiments. Our analysis of the 2 models shows that both predict identical elemental accumulation for a whole organism, though differing in the accumulation in body and gut. We quantified both models with experimental data from 134 Cs and 85 Sr elimination by crickets. Computer simulations of radioisotope accumulation were then compared with actual accumulation experiments. Neither model showed exact fit to the experimental data, though both showed the general pattern of elemental accumulation

Accuracy of gastrocnemius muscles forces in walking and running goats predicted by one-element and two-element Hill-type models.

Science.gov (United States)

Lee, Sabrina S M; Arnold, Allison S; Miara, Maria de Boef; Biewener, Andrew A; Wakeling, James M

2013-09-03

Hill-type models are commonly used to estimate muscle forces during human and animal movement-yet the accuracy of the forces estimated during walking, running, and other tasks remains largely unknown. Further, most Hill-type models assume a single contractile element, despite evidence that faster and slower motor units, which have different activation-deactivation dynamics, may be independently or collectively excited. This study evaluated a novel, two-element Hill-type model with "differential" activation of fast and slow contractile elements. Model performance was assessed using a comprehensive data set (including measures of EMG intensity, fascicle length, and tendon force) collected from the gastrocnemius muscles of goats during locomotor experiments. Muscle forces predicted by the new two-element model were compared to the forces estimated using traditional one-element models and to the forces measured in vivo using tendon buckle transducers. Overall, the two-element model resulted in the best predictions of in vivo gastrocnemius force. The coefficient of determination, r(2), was up to 26.9% higher and the root mean square error, RMSE, was up to 37.4% lower for the two-element model than for the one-element models tested. All models captured salient features of the measured muscle force during walking, trotting, and galloping (r(2)=0.26-0.51), and all exhibited some errors (RMSE=9.63-32.2% of the maximum in vivo force). These comparisons provide important insight into the accuracy of Hill-type models. The results also show that incorporation of fast and slow contractile elements within muscle models can improve estimates of time-varying, whole muscle force during locomotor tasks. Copyright © 2013 Elsevier Ltd. All rights reserved.

Photochemical stability of electrochromic polymers and devices

DEFF Research Database (Denmark)

Jensen, Jacob; Madsen, Morten Vesterager; Krebs, Frederik C

2013-01-01

The stability of fully printed flexible organic electrochromics based on 11 different conjugated polymers is explored from the fundamental chemical degradation level to the operational device level. The photochemical stability of the electrochromic polymers (ECPs) is studied enabling an analysis ...... based on flexible barrier substrates exhibit increased stability and are indeed viable in devices such as shading elements, light management systems, displays with low switching speed requirements and signage. © 2013 The Royal Society of Chemistry....

Three-Dimensional (3D Printing of Polymer-Metal Hybrid Materials by Fused Deposition Modeling

Directory of Open Access Journals (Sweden)

Susanna Fafenrot

2017-10-01

Full Text Available Fused deposition modeling (FDM is a three-dimensional (3D printing technology that is usually performed with polymers that are molten in a printer nozzle and placed line by line on the printing bed or the previous layer, respectively. Nowadays, hybrid materials combining polymers with functional materials are also commercially available. Especially combinations of polymers with metal particles result in printed objects with interesting optical and mechanical properties. The mechanical properties of objects printed with two of these metal-polymer blends were compared to common poly (lactide acid (PLA printed objects. Tensile tests and bending tests show that hybrid materials mostly containing bronze have significantly reduced mechanical properties. Tensile strengths of the 3D-printed objects were unexpectedly nearly identical with those of the original filaments, indicating sufficient quality of the printing process. Our investigations show that while FDM printing allows for producing objects with mechanical properties similar to the original materials, metal-polymer blends cannot be used for the rapid manufacturing of objects necessitating mechanical strength.

Procurement model for copper and polymer electrical products

Directory of Open Access Journals (Sweden)

S. Sremac

2013-10-01

Full Text Available Procurement model for copper and polymer electrical products. Electrical cable structure (wire, insulation, filling and mantle is in accordance with the technical specifications of individual cable components in terms of the incorporated materials. Materials used in cable manufacture are copper, aluminum, rubber and polyvinyl chloride. One of the key issues in managing the flow of goods pertains to the timing of procurement. The combination of the two concepts can take advantage of individual strengths of fuzzy logic and neural networks in hybrid systems of homogeneous structure. The model has high practical significance, as, with minor modifications, it can be applied in any enterprise responsible for managing the goods flows.

THE DEVELOPMENT OF THE CALCULATION MODEL FOR THE ESTIMATION OF THE BOILING POINT OF THE ­POLYMER-SOLVENT MIXTURES

Directory of Open Access Journals (Sweden)

Matseevich Andrey Vyacheslavovich

2018-03-01

Full Text Available Subject of the study: one of the most promising areas in the field of polymer physics is the development of the calculation models allowing to quantify the properties of polymers. This work provides the calculation model for the quantitative assessment of the boiling point of solutions of polymer in the organic solvent. The model is based on the chemical structure of polymer and solvent. For the components the Hildebrand solubility parameter, the latent heat of vaporization and the boiling point of the solvent are calculated. Objectives: to generate the equation connecting the boiling point of polymer solution in the chosen solvent with the boiling point of the pure solvent, the molecular weights of the repeating unit of polymer and the molecule of solvent, the weight fraction of polymer in solution, the Hildebrand solubility parameter and the molar volume of the repeating unit of polymer. Materials and methods: the Hildebrand solubility parameter of solutions and polymers and also the van der Waals volume were calculated using the method of A.A. Askadsky; the enthalpy of vaporization of the solvent at the boiling point was expressed through the Hildebrand solubility parameter. The dependence of the enthalpy of vaporization from the temperature was taken into consideration. The computerization of the method was implemented, according to which all calculations are performed automatically after entering the information on the chemical structure of polymer and solvent into the computer. Results: the equation connecting the ebulliometric constant of the low concentration polymer solution with the boiling point of the solvent, the molar volume of the solvent and the Hildebrand parameter was generated. The results of the analysis were checked with regard to the system of polystyrene/toluene; the possibility of practical application of the offered method was shown. Conclusions: the method presented in this article allows to predict the ebulliometric

Multilayer Electroactive Polymer Composite Material Comprising Carbon Nanotubes

Science.gov (United States)

Ounaies, Zoubeida (Inventor); Park, Cheol (Inventor); Harrison, Joycelyn S. (Inventor); Holloway, Nancy M. (Inventor); Draughon, Gregory K. (Inventor)

2009-01-01

An electroactive material comprises multiple layers of electroactive composite with each layer having unique dielectric, electrical and mechanical properties that define an electromechanical operation thereof when affected by an external stimulus. For example, each layer can be (i) a 2-phase composite made from a polymer with polarizable moieties and an effective amount of carbon nanotubes incorporated in the polymer for a predetermined electromechanical operation, or (ii) a 3-phase composite having the elements of the 2-phase composite and further including a third component of micro-sized to nano-sized particles of an electroactive ceramic incorporated in the polymer matrix.

Modeling of the branching influence on liquid–liquid equilibrium of binary and ternary polymer solutions by lattice–cluster theory

International Nuclear Information System (INIS)

Browarzik, Dieter; Langenbach, Kai; Enders, Sabine; Browarzik, Christina

2013-01-01

Highlights: ► Liquid–liquid equilibrium (LLE) is calculated with the lattice–cluster theory (LCT). ► Equations of the LCT are reduced to only three geometrical parameters. ► Branching influence on the LLE is modeled for binary and ternary polymer solutions. ► Branched and linear solvents and polymers are compared in their influence on LLE. ► Solutions of branched polymers in branched solvents show the best miscibility. -- Abstract: The liquid–liquid equilibrium (LLE) of ternary model systems of the type solvent A + polymer B + solvent C is treated in the framework of lattice–cluster theory (LCT). There are a linear and a branched type of A-molecules as well as a linear and two types of strongly branched polymer molecules. The C-molecules are assumed to occupy only one lattice site. For nine binary and six ternary polymer solutions the branching influence on LLE is discussed. Currently, the LCT is the most useful model to take the architecture of the molecules into account. However, particularly for ternary systems the model is not comfortable because of the very numerous terms of the Gibbs energy. Using some relationships between the geometrical parameters of the model a considerable simplification is possible. In this paper the new and simpler equations of the LCT are presented. For comparison with experimental data critical temperatures of solutions of linear and branched polyethylene samples in diphenyl ether are calculated

Hualien forced vibration calculation with a finite element model

International Nuclear Information System (INIS)

Wang, F.; Gantenbein, F.; Nedelec, M.; Duretz, Ch.

1995-01-01

The forced vibration tests of the Hualien mock-up were useful to validate finite element models developed for soil-structure interaction. In this paper the two sets of tests with and without backfill were analysed. the methods used are based on finite element modeling for the soil. Two approaches were considered: calculation of soil impedance followed by the calculation of the transfer functions with a model taking into account the superstructure and the impedance; direct calculation of the soil-structure transfer functions, with the soil and the structure being represented in the same model by finite elements. Blind predictions and post-test calculations are presented and compared with the test results. (author). 4 refs., 8 figs., 2 tabs

The Finite Element Numerical Modelling of 3D Magnetotelluric

Directory of Open Access Journals (Sweden)

Ligang Cao

2014-01-01

Full Text Available The ideal numerical simulation of 3D magnetotelluric was restricted by the methodology complexity and the time-consuming calculation. Boundary values, the variation of weighted residual equation, and the hexahedral mesh generation method of finite element are three major causes. A finite element method for 3D magnetotelluric numerical modeling is presented in this paper as a solution for the problem mentioned above. In this algorithm, a hexahedral element coefficient matrix for magnetoelluric finite method is developed, which solves large-scale equations using preconditioned conjugate gradient of the first-type boundary conditions. This algorithm is verified using the homogeneous model, and the positive landform model, as well as the low resistance anomaly model.

Implantable polymer/metal thin film structures for the localized treatment of cancer by Joule heating

Science.gov (United States)

Kan-Dapaah, Kwabena; Rahbar, Nima; Theriault, Christian; Soboyejo, Wole

2015-04-01

This paper presents an implantable polymer/metal alloy thin film structure for localized post-operative treatment of breast cancer. A combination of experiments and models is used to study the temperature changes due to Joule heating by patterned metallic thin films embedded in poly-dimethylsiloxane. The heat conduction within the device and the surrounding normal/cancerous breast tissue is modeled with three-dimensional finite element method (FEM). The FEM simulations are used to explore the potential effects of device geometry and Joule heating on the temperature distribution and lesion (thermal dose). The FEM model is validated using a gel model that mimics biological media. The predictions are also compared to prior results from in vitro studies and relevant in vivo studies in the literature. The implications of the results are discussed for the potential application of polymer/metal thin film structures in hyperthermic treatment of cancer.

Laser ablation-inductively coupled plasma-dynamic reaction cell-mass spectrometry for the multi-element analysis of polymers

International Nuclear Information System (INIS)

Resano, M.; Garcia-Ruiz, E.; Vanhaecke, F.

2005-01-01

In this work, the potential of laser ablation-inductively coupled plasma-mass spectrometry for the fast analysis of polymers has been explored. Different real-life samples (polyethylene shopping bags, an acrylonitrile butadiene styrene material and various plastic bricks) as well as several reference materials (VDA 001 to 004, Cd in polyethylene) have been selected for the study. Two polyethylene reference materials (ERM-EC 680 and 681), for which a reference or indicative value for the most relevant metals is available, have proved their suitability as standards for calibration. Special attention has been paid to the difficulties expected for the determination of Cr at the μg g -1 level in this kind of materials, due to the interference of ArC + ions on the most abundant isotopes of Cr. The use of ammonia as a reaction gas in a dynamic reaction cell is shown to alleviate this problem, resulting in a limit of detection of 0.15 μg g -1 for this element, while limiting only modestly the possibilities of the technique for simultaneous multi-element analysis. In this regard, As is the analyte most seriously affected by the use of ammonia, and its determination has to be carried out in vented mode, at the expense of measuring time. In all cases studied, accurate results could be obtained for elements ranging in content from the sub-μg g -1 level to tens of thousands of μg g -1 . However, the use of an element of known concentration as internal standard may be needed for materials with a matrix significantly different from that of the standard (polyethylene in this work). Precision ranged between 5% and 10% RSD for elements found at the 10 μg g -1 level or higher, while this value could deteriorate to 20% for analytes found at the sub-μg g -1 level. Overall, the technique evaluated presents many advantages for the fast and accurate multi-element analysis of these materials, avoiding laborious digestion procedures and minimizing the risk of analyte losses due to the

Laser ablation inductively coupled plasma dynamic reaction cell mass spectrometry for the multi-element analysis of polymers

Science.gov (United States)

Resano, M.; García-Ruiz, E.; Vanhaecke, F.

2005-11-01

In this work, the potential of laser ablation-inductively coupled plasma-mass spectrometry for the fast analysis of polymers has been explored. Different real-life samples (polyethylene shopping bags, an acrylonitrile butadiene styrene material and various plastic bricks) as well as several reference materials (VDA 001 to 004, Cd in polyethylene) have been selected for the study. Two polyethylene reference materials (ERM-EC 680 and 681), for which a reference or indicative value for the most relevant metals is available, have proved their suitability as standards for calibration. Special attention has been paid to the difficulties expected for the determination of Cr at the μg g - 1 level in this kind of materials, due to the interference of ArC + ions on the most abundant isotopes of Cr. The use of ammonia as a reaction gas in a dynamic reaction cell is shown to alleviate this problem, resulting in a limit of detection of 0.15 μg g - 1 for this element, while limiting only modestly the possibilities of the technique for simultaneous multi-element analysis. In this regard, As is the analyte most seriously affected by the use of ammonia, and its determination has to be carried out in vented mode, at the expense of measuring time. In all cases studied, accurate results could be obtained for elements ranging in content from the sub-μg g - 1 level to tens of thousands of μg g - 1 . However, the use of an element of known concentration as internal standard may be needed for materials with a matrix significantly different from that of the standard (polyethylene in this work). Precision ranged between 5% and 10% RSD for elements found at the 10 μg g - 1 level or higher, while this value could deteriorate to 20% for analytes found at the sub-μg g - 1 level. Overall, the technique evaluated presents many advantages for the fast and accurate multi-element analysis of these materials, avoiding laborious digestion procedures and minimizing the risk of analyte losses due

Thermal-mechanical-chemical responses of polymer-bonded explosives using a mesoscopic reactive model under impact loading.

Science.gov (United States)

Wang, XinJie; Wu, YanQing; Huang, FengLei

2017-01-05

A mesoscopic framework is developed to quantify the thermal-mechanical-chemical responses of polymer-bonded explosive (PBX) samples under impact loading. A mesoscopic reactive model is developed for the cyclotetramethylenetetranitramine (HMX) crystal, which incorporates nonlinear elasticity, crystal plasticity, and temperature-dependent chemical reaction. The proposed model was implemented in the finite element code ABAQUS by the user subroutine VUMAT. A series of three-dimensional mesoscale models were constructed and calculated under low-strength impact loading scenarios from 100m/s to 600m/s where only the first wave transit is studied. Crystal anisotropy and microstructural heterogeneity are responsible for the nonuniform stress field and fluctuations of the stress wave front. At a critical impact velocity (≥300m/s), a chemical reaction is triggered because the temperature contributed by the volumetric and plastic works is sufficiently high. Physical quantities, including stress, temperature, and extent of reaction, are homogenized from those across the microstructure at the mesoscale to compare with macroscale measurements, which will advance the continuum-level models. The framework presented in this study has important implications in understanding hot spot ignition processes and improving predictive capabilities in energetic materials. Copyright © 2016 Elsevier B.V. All rights reserved.

Study of thermal stability and degradation of fire resistant candidate polymers for aircraft interiors

Science.gov (United States)

Hsu, M. T. S.

1976-01-01

The thermochemistry of bismaleimide resins and phenolphthalein polycarbonate was studied. Both materials are fire-resistant polymers and may be suitable for aircraft interiors. The chemical composition of the polymers has been determined by nuclear magnetic resonance and infrared spectroscopy and by elemental analysis. Thermal properties of these polymers have been characterized by thermogravimetric analyses. Qualitative evaluation of the volatile products formed in pyrolysis under oxidative and non-oxidative conditions has been made using infrared spectrometry. The residues after pyrolysis were analyzed by elemental analysis. The thermal stability of composite panel and thermoplastic materials for aircraft interiors was studied by thermogravimetric analyses.

Study the polymer coating for detecting and surface decontamination of uranium

International Nuclear Information System (INIS)

Pham Thi Quynh Luong; Nguyen Van Chinh

2011-01-01

Strippable polymer coating is one of the methods for effective surface decontamination. It has been developed in both detecting and removing the radioactive isotope and heavy metal elements from contaminated surfaces. A polymer coating is produced to be sprayed or brushed on contaminated material of uranium. The places of U contamination is shown by color change of polymer coating. As the polymer coating is dried up to form a strong film, the contaminations are absorbed in to the coating and contaminated surfaces are cleaned by removing the film. (author)

Novel and Efficient Methods for Calculating Pressure in Polymer Lattice Models

Science.gov (United States)

Zhang, Pengfei; Wang, Qiang

2014-03-01

Pressure calculation in polymer lattice models is an important but nontrivial subject. The three existing methods - thermodynamic integration, repulsive wall, and sedimentation equilibrium methods - all have their limitations and cannot be used to accurately calculate the pressure at all polymer volume fractions φ. Here we propose two novel methods. In the first method, we combine Monte Carlo simulation in an expanded grand-canonical ensemble with the Wang-Landau - Optimized Ensemble (WL-OE) simulation to calculate the pressure as a function of polymer volume fraction, which is very efficient at low to intermediate φ and exhibits negligible finite-size effects. In the second method, we introduce a repulsive plane with bridging bonds, which is similar to the repulsive wall method but eliminates its confinement effects, and estimate the two-dimensional density of states (in terms of the number of bridging bonds and the contact number) using the 1/ t version of Wang-Landau algorithm. This works well at all φ, especially at high φ where all the methods involving chain insertion trial moves fail.

Effects of gel composition on the radiation induced density change in PAG polymer gel dosimeters: a model and experimental investigations

International Nuclear Information System (INIS)

Hilts, M; Jirasek, A; Duzenli, C

2004-01-01

Due to a density change that occurs in irradiated polyacrylamide gel (PAG), x-ray computed tomography (CT) has emerged as a feasible method of performing polymer gel dosimetry. However, applicability of the technique is currently limited by low sensitivity of the density change to dose. This work investigates the effect of PAG composition on the radiation induced density change and provides direction for future work in improving the sensitivity of CT polymer gel dosimetry. A model is developed that describes the PAG density change (Δρ gel ) as a function of both polymer yield (%P) and an intrinsic density change, per unit polymer yield, that occurs on conversion of monomer to polymer (Δρ polymer ). %P is a function of the fraction of monomer consumed and the weight fraction of monomer in the unirradiated gel (%T). Applying the model to experimental CT and Raman spectroscopic data, two important fundamental properties of the response of PAG density to dose (Δρ gel dose response) are discovered. The first property is that Δρ polymer depends on PAG %C (cross-linking fraction of total monomer) such that low and high %C PAGs exhibit a higher Δρ polymer than do more intermediate %C PAGs. This relationship is opposite to the relationship of polymer yield to %C and is explained by the effect of %C on the type of polymer formed. The second property is that the Δρ gel dose response is linearly dependent on %T. From the model, the inference is that, at least for %T≤12%, monomer consumption and Δρ polymer depend solely on %C. In terms of optimizing CT polymer gel dosimetry for high sensitivity, these results indicate that Δρ polymer can be expected to vary with each polymer gel system and thus should be considered when choosing a polymer gel for CT gel dosimetry. However, Δρ polymer and %P cannot be maximized simultaneously and maximizing %P, by choosing gels with intermediate %C and high %T, is found to have the greatest impact on increasing the

Calculation of the band structure of 2d conducting polymers using the network model

International Nuclear Information System (INIS)

Sabra, M. K.; Suman, H.

2007-01-01

the network model has been used to calculate the band structure the gap energy and Fermi level of conducting polymers in two dimensions. For this purpose, a geometrical classification of possible polymer chains configurations in two dimensions has been introduced leading to a classification of the unit cells based on the number of bonds in them. The model has been applied to graphite in 2D, represented by a three bonds unit cell, and, as a new case, the anti-parallel Polyacetylene chains (PA) in two dimensions, represented by a unit cell with four bons. The results are in good agreement with the first principles calculations. (author)

Thermoviscoelastic shape memory behavior for epoxy-shape memory polymer

International Nuclear Information System (INIS)

Chen, Jianguo; Liu, Liwu; Liu, Yanju; Leng, Jinsong

2014-01-01

There are various applications for shape memory polymer (SMP) in the smart materials and structures field due to its large recoverable strain and controllable driving method. The mechanical shape memory deformation mechanism is so obscure that many samples and test schemes have to be tried in order to verify a final design proposal for a smart structure system. This paper proposes a simple and very useful method to unambiguously analyze the thermoviscoelastic shape memory behavior of SMP smart structures. First, experiments under different temperature and loading conditions are performed to characterize the large deformation and thermoviscoelastic behavior of epoxy-SMP. Then, a rheological constitutive model, which is composed of a revised standard linear solid (SLS) element and a thermal expansion element, is proposed for epoxy-SMP. The thermomechanical coupling effect and nonlinear viscous flowing rules are considered in the model. Then, the model is used to predict the measured rubbery and time-dependent response of the material, and different thermomechanical loading histories are adopted to verify the shape memory behavior of the model. The results of the calculation agree with experiments satisfactorily. The proposed shape memory model is practical for the design of SMP smart structures. (paper)

Computational analysis of particle reinforced viscoelastic polymer nanocomposites - statistical study of representative volume element

Science.gov (United States)

Hu, Anqi; Li, Xiaolin; Ajdari, Amin; Jiang, Bing; Burkhart, Craig; Chen, Wei; Brinson, L. Catherine

2018-05-01

The concept of representative volume element (RVE) is widely used to determine the effective material properties of random heterogeneous materials. In the present work, the RVE is investigated for the viscoelastic response of particle-reinforced polymer nanocomposites in the frequency domain. The smallest RVE size and the minimum number of realizations at a given volume size for both structural and mechanical properties are determined for a given precision using the concept of margin of error. It is concluded that using the mean of many realizations of a small RVE instead of a single large RVE can retain the desired precision of a result with much lower computational cost (up to three orders of magnitude reduced computation time) for the property of interest. Both the smallest RVE size and the minimum number of realizations for a microstructure with higher volume fraction (VF) are larger compared to those of one with lower VF at the same desired precision. Similarly, a clustered structure is shown to require a larger minimum RVE size as well as a larger number of realizations at a given volume size compared to the well-dispersed microstructures.

Hydraulic modelling of the CARA Fuel element

International Nuclear Information System (INIS)

Brasnarof, Daniel O.; Juanico, Luis; Giorgi, M.; Ghiselli, Alberto M.; Zampach, Ruben; Fiori, Jose M.; Yedros, Pablo A.

2004-01-01

The CARA fuel element is been developing by the National Atomic Energy Commission for both Argentinean PHWRs. In order to keep the hydraulic restriction in their fuel channels, one of CARA's goals is to keep its similarity with both present fuel elements. In this paper is presented pressure drop test performed at a low-pressure facility (Reynolds numbers between 5x10 4 and 1,5x10 5 ) and rational base models for their spacer grid and rod assembly. Using these models, we could estimate the CARA hydraulic performance in reactor conditions that have shown to be satisfactory. (author) [es

Finite Element Method Based Modeling of Resistance Spot-Welded Mild Steel

Directory of Open Access Journals (Sweden)

Miloud Zaoui

Full Text Available Abstract This paper deals with Finite Element refined and simplified models of a mild steel spot-welded specimen, developed and validated based on quasi-static cross-tensile experimental tests. The first model was constructed with a fine discretization of the metal sheet and the spot weld was defined as a special geometric zone of the specimen. This model provided, in combination with experimental tests, the input data for the development of the second model, which was constructed with respect to the mesh size used in the complete car finite element model. This simplified model was developed with coarse shell elements and a spring-type beam element was used to model the spot weld behavior. The global accuracy of the two models was checked by comparing simulated and experimental load-displacement curves and by studying the specimen deformed shapes and the plastic deformation growth in the metal sheets. The obtained results show that both fine and coarse finite element models permit a good prediction of the experimental tests.

Preparation and mechanical property of polymer-based biomaterials

International Nuclear Information System (INIS)

Zhang, P; Chen, G; Zheng, X F

2010-01-01

The porous polymer-based biomaterial has been synthesized from PLGA, dioxane and tricalcium phosphate (TCP) by low-temperature deposition process. The deformation behaviours and fracture mechanism of polymer-based biomaterials were investigated using the compression test and the finite element (FE) simulation. The results show that the stress-strain curve of compression process includes linear elastic stage I, platform stage II and densification stage III, and the fracture mechanism can be considered as brittle fracture.

2D mesoscale colloidal crystal patterns on polymer substrates

Science.gov (United States)

Bredikhin, Vladimir; Bityurin, Nikita

2018-05-01

The development of nanosphere lithography relies on the ability of depositing 2D colloidal crystals comprising micro- and nano-size elements on substrates of different materials. One of the most difficult problems here is deposition of coatings on hydrophobic substrates, e.g. polymers, from aqueous colloidal solutions. We use UV photooxidation for substrate hydrophilization. We demonstrate a new method of producing a two-dimensional ordered array of polymer microparticles (polystyrene microspheres ∼1 μm in diameter) on a polymer substrate (PMMA). We show that implementation of the new deposition technique for directed self-assembly of microspheres on an UV irradiated surface provides an opportunity to obtain coatings on a hydrophilized PMMA surface of large area (∼5 cm2). UV irradiation of the surface through masks allows creating 2D patterns consisting of mesoscale elements formed by the deposited self-assembled microparticles owing to the fact that the colloidal particles are deposited only on the irradiated area leaving the non-irradiated sections intact.

Buckling Resistance of Basalt Fiber Reinforced Polymer Infill Panel Subjected to Elevated Temperatures

OpenAIRE

Viriyavudh Sim; Woo Young Jung

2017-01-01

Performance of Basalt Fiber Reinforced Polymer (BFRP) sandwich infill panel system under diagonal compression was studied by means of numerical analysis. Furthermore, the variation of temperature was considered to affect the mechanical properties of BFRP, since their composition was based on polymeric material. Moreover, commercial finite element analysis platform ABAQUS was used to model and analyze this infill panel system. Consequently, results of the analyses show that the overall perform...

A computational model for heterogeneous heating during pulsed laser irradiation of polymers doped with light-absorbing microparticles

DEFF Research Database (Denmark)

Marla, Deepak; Zhang, Yang; Jabbaribehnam, Mirmasoud

2016-01-01

characteristics. This work presents a study based on a computational model of laser heating of polymer doped with light-absorbing microparticles accounting for the heterogeneous nature of heating. The work aims at gaining a fundamental insight into the nature of the heating process and to understand the role......Doping of polymers with light-absorbing microparticles to increase their optical properties is a commonly used pre-treatment technique in laser processing of polymers. The presence of these particles plays an important role during laser heating of the polymer that influences its surface...... of microparticles. The results suggest that apart from the laser intensity and pulse duration, the properties of the microparticles including their size and distribution also play an important role during the laser heating of polymers....

Strain Rate Dependent Deformation of a Polymer Matrix Composite with Different Microstructures Subjected to Off-Axis Loading

Directory of Open Access Journals (Sweden)

Xiaojun Zhu

2014-01-01

Full Text Available This paper aims to investigate the comprehensive influence of three microstructure parameters (fiber cross-section shape, fiber volume fraction, and fiber off-axis orientation and strain rate on the macroscopic property of a polymer matrix composite. During the analysis, AS4 fibers are considered as elastic solids, while the surrounding PEEK resin matrix exhibiting rate sensitivities are described using the modified Ramaswamy-Stouffer viscoplastic state variable model. The micromechanical method based on generalized model of cells has been used to analyze the representative volume element of composites. An acceptable agreement is observed between the model predictions and experimental results found in the literature. The research results show that the stress-strain curves are sensitive to the strain rate and the microstructure parameters play an important role in the behavior of polymer matrix.

Production of porous filter elements from PEUAPM nanocomposites and silver nanoparticles

International Nuclear Information System (INIS)

Bizzo, M.A.; Hui, W.S.

2014-01-01

The production of filter elements for water based in polymers is widespread in the market, but has an undesirable characteristic: they are not efficient and able to retain or eliminate microorganisms at all times. This paper proposes to produce nanocomposite filters with biocidal properties composed of ultra-high molecular weight polyethylene(UHMWPE) and silver nanoparticles, the UHMWPE is responsible for the uniform porous structure of the filters and the silver nanoparticles incorporated on the polymer are responsible for the biocide action. Particulate polymer that presents a different particle size curve was used for sintering the filters. Samples of filter elements obtained in this work were characterized by the techniques of X-ray diffraction, scanning electron microscopy and EDS microanalysis. The results indicated a porosity of approximately 49% in the filter, and the formation of the nanocomposite. key-words: nanocomposites, silver, UHMWPE, filter elements. (author)

Multi-scale modeling of diffusion-controlled reactions in polymers: renormalisation of reactivity parameters.

Science.gov (United States)

Everaers, Ralf; Rosa, Angelo

2012-01-07

The quantitative description of polymeric systems requires hierarchical modeling schemes, which bridge the gap between the atomic scale, relevant to chemical or biomolecular reactions, and the macromolecular scale, where the longest relaxation modes occur. Here, we use the formalism for diffusion-controlled reactions in polymers developed by Wilemski, Fixman, and Doi to discuss the renormalisation of the reactivity parameters in polymer models with varying spatial resolution. In particular, we show that the adjustments are independent of chain length. As a consequence, it is possible to match reactions times between descriptions with different resolution for relatively short reference chains and to use the coarse-grained model to make quantitative predictions for longer chains. We illustrate our results by a detailed discussion of the classical problem of chain cyclization in the Rouse model, which offers the simplest example of a multi-scale descriptions, if we consider differently discretized Rouse models for the same physical system. Moreover, we are able to explore different combinations of compact and non-compact diffusion in the local and large-scale dynamics by varying the embedding dimension.

3D printing of CNT- and graphene-based conductive polymer nanocomposites by fused deposition modeling

OpenAIRE

Gnanasekaran, K.; Heijmans, T.; van Bennekom, S.; Woldhuis, H.; Wijnia, S.; de With, G.; Friedrich, H.

2017-01-01

Fused deposition modeling (FDM) is limited by the availability of application specific functional materials. Here we illustrate printing of non-conventional polymer nanocomposites (CNT- and graphene-based polybutylene terephthalate (PBT)) on a commercially available desktop 3D printer leading toward printing of electrically conductive structures. The printability, electrical conductivity and mechanical stability of the polymer nanocomposites before and after 3D printing was evaluated. The res...

Heterogeneous nucleation of polymorphs on polymer surfaces: polymer-molecule interactions using a Coulomb and van der Waals model.

Science.gov (United States)

Wahlberg, Nanna; Madsen, Anders Ø; Mikkelsen, Kurt V

2018-06-09

The nucleation processes of acetaminophen on poly(methyl methacrylate) and poly(vinyl acetate) have been investigated and the mechanisms of the processes are studied. This is achieved by a combination of theoretical models and computational investigations within the framework of a modified QM/MM method; a Coulomb-van der Waals model. We have combined quantum mechanical computations and electrostatic models at the atomistic level for investigating the stability of different orientations of acetaminophen on the polymer surfaces. Based on the Coulomb-van der Waals model, we have determined the most stable orientation to be a flat orientation, and the strongest interaction is seen between poly(vinyl acetate) and the molecule in a flat orientation in vacuum.

Numerical simulation of drag-reducing channel flow by using bead-spring chain model

International Nuclear Information System (INIS)

Fujimura, M.; Atsumi, T.; Mamori, H.; Iwamoto, K.; Murata, A.; Masuda, M.; Ando, H.

2017-01-01

Highlights: • Numerical simulations of drag-reduced turbulent flow by polymer additives were performed by using a discrete element model. • A decreasing pressure-strain correlation mainly contributes to drag reduction by polymer addition. • Energy transport by the polymer attenuates the turbulence. • The viscoelastic effects on the drag-reducing flow are intensified with increasing relaxation time of polymer. • The polymer energy transport is related to the orientation of the polymer. - Abstract: Numerical simulations of the drag-reducing turbulent channel flow caused by polymer addition are performed. A bead-spring chain model is employed as a model of polymer aggregation. The model consists of beads and springs to represent the polymer dynamics. Three drag-reduction cases are studied with different spring constants that correspond to the relaxation time of the polymer. The energy budget is mainly focused upon to discuss the drag-reduction mechanism. Our results show that a decreasing pressure-strain correlation mainly contributes to strengthening the anisotropy of the turbulence. Furthermore, energy transport by the polymer models attenuates the turbulence. These viscoelastic effects on the drag-reducing flow are intensified with decreasing spring constant. By visualizing the flow field, it is found that this polymer energy transport is related to the orientation of the polymer.

Modeling 3D PCMI using the Extended Finite Element Method with higher order elements

Energy Technology Data Exchange (ETDEWEB)

Jiang, W. [Idaho National Lab. (INL), Idaho Falls, ID (United States); Spencer, Benjamin W. [Idaho National Lab. (INL), Idaho Falls, ID (United States)

2017-03-31

This report documents the recent development to enable XFEM to work with higher order elements. It also demonstrates the application of higher order (quadratic) elements to both 2D and 3D models of PCMI problems, where discrete fractures in the fuel are represented using XFEM. The modeling results demonstrate the ability of the higher order XFEM to accurately capture the effects of a crack on the response in the vicinity of the intersecting surfaces of cracked fuel and cladding, as well as represent smooth responses in the regions away from the crack.

Cationic Antimicrobial Polymers and Their Assemblies

Science.gov (United States)

Carmona-Ribeiro, Ana Maria; de Melo Carrasco, Letícia Dias

2013-01-01

Cationic compounds are promising candidates for development of antimicrobial agents. Positive charges attached to surfaces, particles, polymers, peptides or bilayers have been used as antimicrobial agents by themselves or in sophisticated formulations. The main positively charged moieties in these natural or synthetic structures are quaternary ammonium groups, resulting in quaternary ammonium compounds (QACs). The advantage of amphiphilic cationic polymers when compared to small amphiphilic molecules is their enhanced microbicidal activity. Besides, many of these polymeric structures also show low toxicity to human cells; a major requirement for biomedical applications. Determination of the specific elements in polymers, which affect their antimicrobial activity, has been previously difficult due to broad molecular weight distributions and random sequences characteristic of radical polymerization. With the advances in polymerization control, selection of well defined polymers and structures are allowing greater insight into their structure-antimicrobial activity relationship. On the other hand, antimicrobial polymers grafted or self-assembled to inert or non inert vehicles can yield hybrid antimicrobial nanostructures or films, which can act as antimicrobials by themselves or deliver bioactive molecules for a variety of applications, such as wound dressing, photodynamic antimicrobial therapy, food packing and preservation and antifouling applications. PMID:23665898

Cationic Antimicrobial Polymers and Their Assemblies

Directory of Open Access Journals (Sweden)

Ana Maria Carmona-Ribeiro

2013-05-01

Full Text Available Cationic compounds are promising candidates for development of antimicrobial agents. Positive charges attached to surfaces, particles, polymers, peptides or bilayers have been used as antimicrobial agents by themselves or in sophisticated formulations. The main positively charged moieties in these natural or synthetic structures are quaternary ammonium groups, resulting in quaternary ammonium compounds (QACs. The advantage of amphiphilic cationic polymers when compared to small amphiphilic molecules is their enhanced microbicidal activity. Besides, many of these polymeric structures also show low toxicity to human cells; a major requirement for biomedical applications. Determination of the specific elements in polymers, which affect their antimicrobial activity, has been previously difficult due to broad molecular weight distributions and random sequences characteristic of radical polymerization. With the advances in polymerization control, selection of well defined polymers and structures are allowing greater insight into their structure-antimicrobial activity relationship. On the other hand, antimicrobial polymers grafted or self-assembled to inert or non inert vehicles can yield hybrid antimicrobial nanostructures or films, which can act as antimicrobials by themselves or deliver bioactive molecules for a variety of applications, such as wound dressing, photodynamic antimicrobial therapy, food packing and preservation and antifouling applications.

Polymer-coated compliant receivers for intact laser-induced forward transfer of thin films: experimental results and modelling

Science.gov (United States)

Feinaeugle, Matthias; Horak, Peter; Sones, Collin L.; Lippert, Thomas; Eason, Rob W.

2014-09-01

In this study, we investigate both experimentally and numerically laser-induced forward transfer (LIFT) of thin films to determine the role of a thin polymer layer coating the receiver with the aim of modifying the rate of deceleration and reduction of material stress preventing intact material transfer. A numerical model of the impact phase during LIFT shows that such a layer reduces the modelled stress. The evolution of stress within the transferred deposit and the substrate as a function of the thickness of the polymer layer, the transfer velocity and the elastic properties of the polymer are evaluated. The functionality of the polymer layer is verified experimentally by LIFT printing intact 1- m-thick bismuth telluride films and polymeric light-emitting diode pads onto a layer of 12-m-thick polydimethylsiloxane and 50-nm-thick poly(3,4-ethylenedioxythiophene) blended with poly(styrenesulfonate) (PEDOT:PSS), respectively. Furthermore, it is demonstrated experimentally that the introduction of such a compliant layer improves adhesion between the deposit and its substrate.

Specific heat study of quasi-one-dimensional antiferromagnetic model for an organic polymer chain

International Nuclear Information System (INIS)

Qu Shaohua; Zhu Lin

2008-01-01

The specific heat of an infinite one-dimensional polymer chain bearing periodically arranged side radicals connected to the even sites is studied by means of quantum transfer-matrix method based on a Ising-Heisenberg model. In the absence of the exchange interactions between side radicals and the main chain, the curves of specific heat show a round peak due to the antiferromagnetic excitations for the all antiferromagnetic interactions along the polymer chain. Considering the exchange interactions between the side radicals and the main chain, the curves of the specific heat show double-peak structure for ferromagnetic interactions between the radicals and main chain, indicating that a competition between ferromagnetic and antiferromagnetic interactions and the possibility of the occurrence of the stable ferrimagnetic state along the polymer chain

Self-assembly and glass-formation in a lattice model of telechelic polymer melts: Influence of stiffness of the sticky bonds

Energy Technology Data Exchange (ETDEWEB)

Xu, Wen-Sheng, E-mail: wsxu@uchicago.edu [James Franck Institute, The University of Chicago, Chicago, Illinois 60637 (United States); Freed, Karl F., E-mail: freed@uchicago.edu [James Franck Institute, The University of Chicago, Chicago, Illinois 60637 (United States); Department of Chemistry, The University of Chicago, Chicago, Illinois 60637 (United States)

2016-06-07

Telechelic polymers are chain macromolecules that may self-assemble through the association of their two mono-functional end groups (called “stickers”). A deep understanding of the relation between microscopic molecular details and the macroscopic physical properties of telechelic polymers is important in guiding the rational design of telechelic polymer materials with desired properties. The lattice cluster theory (LCT) for strongly interacting, self-assembling telechelic polymers provides a theoretical tool that enables establishing the connections between important microscopic molecular details of self-assembling polymers and their bulk thermodynamics. The original LCT for self-assembly of telechelic polymers considers a model of fully flexible linear chains [J. Dudowicz and K. F. Freed, J. Chem. Phys. 136, 064902 (2012)], while our recent work introduces a significant improvement to the LCT by including a description of chain semiflexibility for the bonds within each individual telechelic chain [W.-S. Xu and K. F. Freed, J. Chem. Phys. 143, 024901 (2015)], but the physically associative (or called “sticky”) bonds between the ends of the telechelics are left as fully flexible. Motivated by the ubiquitous presence of steric constraints on the association of real telechelic polymers that impart an additional degree of bond stiffness (or rigidity), the present paper further extends the LCT to permit the sticky bonds to be semiflexible but to have a stiffness differing from that within each telechelic chain. An analytical expression for the Helmholtz free energy is provided for this model of linear telechelic polymer melts, and illustrative calculations demonstrate the significant influence of the stiffness of the sticky bonds on the self-assembly and thermodynamics of telechelic polymers. A brief discussion is also provided for the impact of self-assembly on glass-formation by combining the LCT description for this extended model of telechelic polymers with

Self-assembly and glass-formation in a lattice model of telechelic polymer melts: Influence of stiffness of the sticky bonds

International Nuclear Information System (INIS)

Xu, Wen-Sheng; Freed, Karl F.

2016-01-01

Telechelic polymers are chain macromolecules that may self-assemble through the association of their two mono-functional end groups (called “stickers”). A deep understanding of the relation between microscopic molecular details and the macroscopic physical properties of telechelic polymers is important in guiding the rational design of telechelic polymer materials with desired properties. The lattice cluster theory (LCT) for strongly interacting, self-assembling telechelic polymers provides a theoretical tool that enables establishing the connections between important microscopic molecular details of self-assembling polymers and their bulk thermodynamics. The original LCT for self-assembly of telechelic polymers considers a model of fully flexible linear chains [J. Dudowicz and K. F. Freed, J. Chem. Phys. 136, 064902 (2012)], while our recent work introduces a significant improvement to the LCT by including a description of chain semiflexibility for the bonds within each individual telechelic chain [W.-S. Xu and K. F. Freed, J. Chem. Phys. 143, 024901 (2015)], but the physically associative (or called “sticky”) bonds between the ends of the telechelics are left as fully flexible. Motivated by the ubiquitous presence of steric constraints on the association of real telechelic polymers that impart an additional degree of bond stiffness (or rigidity), the present paper further extends the LCT to permit the sticky bonds to be semiflexible but to have a stiffness differing from that within each telechelic chain. An analytical expression for the Helmholtz free energy is provided for this model of linear telechelic polymer melts, and illustrative calculations demonstrate the significant influence of the stiffness of the sticky bonds on the self-assembly and thermodynamics of telechelic polymers. A brief discussion is also provided for the impact of self-assembly on glass-formation by combining the LCT description for this extended model of telechelic polymers with

Finite element analysis of the high strain rate testing of polymeric materials

International Nuclear Information System (INIS)

Gorwade, C V; Ashcroft, I A; Silberschmidt, V V; Alghamdi, A S; Song, M

2012-01-01

Advanced polymer materials are finding an increasing range of industrial and defence applications. Ultra-high molecular weight polymers (UHMWPE) are already used in lightweight body armour because of their good impact resistance with light weight. However, a broader use of such materials is limited by the complexity of the manufacturing processes and the lack of experimental data on their behaviour and failure evolution under high-strain rate loading conditions. The current study deals with an investigation of the internal heat generation during tensile of UHMWPE. A 3D finite element (FE) model of the tensile test is developed and validated the with experimental work. An elastic-plastic material model is used with adiabatic heat generation. The temperature and stresses obtained with FE analysis are found to be in a good agreement with the experimental results. The model can be used as a simple and cost effective tool to predict the thermo-mechanical behaviour of UHMWPE part under various loading conditions.

Finite element analysis of the high strain rate testing of polymeric materials

Science.gov (United States)

Gorwade, C. V.; Alghamdi, A. S.; Ashcroft, I. A.; Silberschmidt, V. V.; Song, M.

2012-08-01

Advanced polymer materials are finding an increasing range of industrial and defence applications. Ultra-high molecular weight polymers (UHMWPE) are already used in lightweight body armour because of their good impact resistance with light weight. However, a broader use of such materials is limited by the complexity of the manufacturing processes and the lack of experimental data on their behaviour and failure evolution under high-strain rate loading conditions. The current study deals with an investigation of the internal heat generation during tensile of UHMWPE. A 3D finite element (FE) model of the tensile test is developed and validated the with experimental work. An elastic-plastic material model is used with adiabatic heat generation. The temperature and stresses obtained with FE analysis are found to be in a good agreement with the experimental results. The model can be used as a simple and cost effective tool to predict the thermo-mechanical behaviour of UHMWPE part under various loading conditions.

ELASTO-KINEMATIC COMPUTATIONAL MODEL OF SUSPENSION WITH FLEXIBLE SUPPORTING ELEMENTS

Directory of Open Access Journals (Sweden)

Tomáš Vrána

2016-04-01

Full Text Available This paper analyzes the impact of flexibility of individual supporting elements of independent suspension on its elasto-kinematic characteristics. The toe and camber angle are the geometric parameters of the suspension, which waveforms and their changes under the action of vertical, longitudinal and transverse forces affect the stability of the vehicle. To study these dependencies, the computational multibody system (MBS model of axle suspension in the system HyperWorks is created. There are implemented Finite-Element-Method (FEM models reflecting the flexibility of the main supporting elements. These are subframe, the longitudinal arms, transverse arms and knuckle. Flexible models are developed using Component Mode Synthesis (CMS by Craig-Bampton. The model further comprises force elements, such as helical springs, shock absorbers with a stop of the wheel and the anti-roll bar. Rubber-metal bushings are modeled flexibly, using nonlinear deformation characteristics. Simulation results are validated by experimental measurements of geometric parameters of real suspension.

Assessment of Some Synthetic Polymers for the Removal of Pollutants from Waste Solutions

International Nuclear Information System (INIS)

Ayoub, R.; El-Naggar, H.A.; Ezz EL-Din, M.R.; Moussa, A.R.

1999-01-01

The sorption capacity of 134 Cs, 60 Co, 152+154 Eu and Cu (II) by three prepared has been studied using batch and column techniques. The three polymers are polyacrylic acid (PAA), polyacrylamide-acrylic acid (PAM-AA) and polyacrylamide-N-vinyl-2-pyrraldone (PAM-NVP). These polymers were prepared by gamma radiation initiated polymerization of their corresponding monomer solutions. The appropriate value for V/m ratio (volume of solution to mass of polymer) that can result in reasonably high distribution coefficient, Kd, was determined. The variation of the amount sorbed of the isotope per gram polymer (X/m) with concentration of the relevant element was found to follow a Frendlich type isotherm. The distribution coefficient, Kd, of the studied element was found to be affected by the ph of the solution. The desorption of the investigated metal ions is also studied at different ph. For column studies, the percent removed of the radioisotopes 134 Cs, 60 Co, ( 152+154 )Eu in addition to some heavy metals ions such as Pb, Cd, Zn and Cu(II) was determined. More than 95% of these elements were removed when 3 beds column of PAA or PAM-AA was used. From the data obtained we can conclude that the polymer PAA or PAM-AA can considered as an efficient sorbent for metal cations from their aqueous solution

Finite strain formulation of viscoelastic damage model for simulation of fabric reinforced polymers under dynamic loading

Directory of Open Access Journals (Sweden)

Treutenaere S.

2015-01-01

Full Text Available The use of fabric reinforced polymers in the automotive industry is growing significantly. The high specific stiffness and strength, the ease of shaping as well as the great impact performance of these materials widely encourage their diffusion. The present model increases the predictability of explicit finite element analysis and push the boundaries of the ongoing phenomenological model. Carbon fibre composites made up various preforms were tested by applying different mechanical load up to dynamic loading. This experimental campaign highlighted the physical mechanisms affecting the initial mechanical properties, namely intra- and interlaminar matrix damage, viscoelasticty and fibre failure. The intralaminar behaviour model is based on the explicit formulation of the matrix damage model developed by the ONERA as the given damage formulation correlates with the experimental observation. Coupling with a Maxwell-Wiechert model, the viscoelasticity is included without losing the direct explicit formulation. Additionally, the model is formulated under a total Lagrangian scheme in order to maintain consistency for finite strain. Thus, the material frame-indifference as well as anisotropy are ensured. This allows reorientation of fibres to be taken into account particularly for in-plane shear loading. Moreover, fall within the framework of the total Lagrangian scheme greatly makes the parameter identification easier, as based on the initial configuration. This intralaminar model thus relies upon a physical description of the behaviour of fabric composites and the numerical simulations show a good correlation with the experimental results.

Statistical thermodynamics of equilibrium polymers at interfaces

NARCIS (Netherlands)

Gucht, van der J.; Besseling, N.A.M.

2002-01-01

The behavior of a solution of equilibrium polymers (or living polymers) at an interface is studied, using a Bethe-Guggenheim lattice model for molecules with orientation dependent interactions. The density profile of polymers and the chain length distribution are calculated. For equilibrium polymers

A short summary on finite element modelling of fatigue crack closure

Energy Technology Data Exchange (ETDEWEB)

Singh, Konjengbam Darunkumar [Indian Institute of Technology, Guwahati (India); Parry, Matthew Roger [Airbus Operations Ltd, Bristol(United Kingdom); Sinclair, Ian [University of Southampton, Southampton (United Kingdom)

2011-12-15

This paper presents a short summary pertaining to the finite element modelling of fatigue crack closure. Several key issues related to finite element modelling of fatigue crack closure are highlighted: element type, mesh refinement, stabilization of crack closure, crack-tip node release scheme, constitutive model, specimen geometry, stress-states (i.e., plane stress, plane strain), crack closure monitoring. Reviews are presented for both straight and deflected cracks.

Time-dependent deformation of polymer network in polymer-stabilized cholesteric liquid crystals (Conference Presentation)

Science.gov (United States)

Lee, Kyung Min; Tondiglia, Vincent P.; Bunning, Timothy J.; White, Timothy J.

2017-02-01

Recently, we reported direct current (DC) field controllable electro-optic (EO) responses of negative dielectric anisotropy polymer stabilized cholesteric liquid crystals (PSCLCs). A potential mechanism is: Ions in the liquid crystal mixtures are trapped in/on the polymer network during the fast photopolymerization process, and the movement of ions by the application of the DC field distorts polymer network toward the negative electrode, inducing pitch variation through the cell thickness, i.e., pitch compression on the negative electrode side and pitch expansion on positive electrode side. As the DC voltage is directly applied to a target voltage, charged polymer network is deformed and the reflection band is tuned. Interestingly, the polymer network deforms further (red shift of reflection band) with time when constantly applied DC voltage, illustrating DC field induced time dependent deformation of polymer network (creep-like behavior). This time dependent reflection band changes in PSCLCs are investigated by varying the several factors, such as type and concentration of photoinitiators, liquid crystal monomer content, and curing condition (UV intensity and curing time). In addition, simple linear viscoelastic spring-dashpot models, such as 2-parameter Kelvin and 3-parameter linear models, are used to investigate the time-dependent viscoelastic behaviors of polymer networks in PSCLC.

Flow behavior of polymers during the roll-to-roll hot embossing process

International Nuclear Information System (INIS)

Deng, Yujun; Yi, Peiyun; Peng, Linfa; Lai, Xinmin; Lin, Zhongqin

2015-01-01

The roll-to-roll (R2R) hot embossing process is a recent advancement in the micro hot embossing process and is capable of continuously fabricating micro/nano-structures on polymers, with a high efficiency and a high throughput. However, the fast forming of the R2R hot embossing process limits the time for material flow and results in complicated flow behavior in the polymers. This study presents a fundamental investigation into the flow behavior of polymers and aims towards the comprehensive understanding of the R2R hot embossing process. A three-dimensional (3D) finite element (FE) model based on the viscoelastic model of polymers is established and validated for the fabrication of micro-pyramids using the R2R hot embossing process. The deformation and recovery of micro-pyramids on poly(vinyl chloride) (PVC) film are analyzed in the filling stage and the demolding stage, respectively. Firstly, in the analysis of the filling stage, the temperature distribution on the PVC film is discussed. A large temperature gradient is observed along the thickness direction of the PVC film and the temperature of the top surface is found to be higher than that of the bottom surface, due to the poor thermal conductivity of PVC. In addition, creep strains are demonstrated to depend highly on the temperature and are also observed to concentrate on the top layer of the PVC film because of high local temperature. In the demolding stage, the recovery of the embossed micro-pyramids is obvious. The cooling process is shown to be efficient for the reduction of recovery, especially when the mold temperature is high. In conclusion, this research advances the understanding of the flow behavior of polymers in the R2R hot embossing process and might help in the development of the highly accurate and highly efficient fabrication of microstructures on polymers. (paper)

Polymer microchip impedance spectroscopy through two parallel planar embedded microelectrodes: Understanding the impedance contribution of the surrounding polymer on the measurement accuracy

International Nuclear Information System (INIS)

Kechadi, Mohammed; Gamby, Jean; Chaal, Lila; Girault, Hubert; Saidani, Boualem; Tribollet, Bernard

2013-01-01

The present work describes a new methodology for contact free impedance of a solution in a polymer microchip taking into account the role played by the surrounding polymer on the impedance accuracy. Measurements were carried out using a photoablated polyethylene terephthalate (PET) microchannel above two embedded microband electrodes. The impedance diagrams exhibit a loop from high frequencies to medium frequencies (1 MHz–100 Hz) and a capacitive behavior at low frequencies (100–1 Hz). The impedance diagrams were corrected by eliminating from the global microchip response the contribution of the impedance of the PET layer between the two microband electrodes. This operation enables a clear observation of the impedance in the microchannel solution, including the bulk solution contribution and the interfacial capacitance related to the surface roughness of the photoablated microchannel. Models for the impedance of solutions of varying conductivity showed that the capacitance of the polymer–solution interface can be modeled by a constant phase element (CPE) with an exponent of 0.5. The loop diameter was found to be proportional to the microchannel resistivity, allowing a cell constant around 4.93 × 10 5 m −1 in contactless microelectrodes configuration

Polymer-based platform for microfluidic systems

Science.gov (United States)

Benett, William [Livermore, CA; Krulevitch, Peter [Pleasanton, CA; Maghribi, Mariam [Livermore, CA; Hamilton, Julie [Tracy, CA; Rose, Klint [Boston, MA; Wang, Amy W [Oakland, CA

2009-10-13

A method of forming a polymer-based microfluidic system platform using network building blocks selected from a set of interconnectable network building blocks, such as wire, pins, blocks, and interconnects. The selected building blocks are interconnectably assembled and fixedly positioned in precise positions in a mold cavity of a mold frame to construct a three-dimensional model construction of a microfluidic flow path network preferably having meso-scale dimensions. A hardenable liquid, such as poly (dimethylsiloxane) is then introduced into the mold cavity and hardened to form a platform structure as well as to mold the microfluidic flow path network having channels, reservoirs and ports. Pre-fabricated elbows, T's and other joints are used to interconnect various building block elements together. After hardening the liquid the building blocks are removed from the platform structure to make available the channels, cavities and ports within the platform structure. Microdevices may be embedded within the cast polymer-based platform, or bonded to the platform structure subsequent to molding, to create an integrated microfluidic system. In this manner, the new microfluidic platform is versatile and capable of quickly generating prototype systems, and could easily be adapted to a manufacturing setting.

The development of a curved beam element model applied to finite elements method

International Nuclear Information System (INIS)

Bento Filho, A.

1980-01-01

A procedure for the evaluation of the stiffness matrix for a thick curved beam element is developed, by means of the minimum potential energy principle, applied to finite elements. The displacement field is prescribed through polynomial expansions, and the interpolation model is determined by comparison of results obtained by the use of a sample of different expansions. As a limiting case of the curved beam, three cases of straight beams, with different dimensional ratios are analised, employing the approach proposed. Finally, an interpolation model is proposed and applied to a curved beam with great curvature. Desplacements and internal stresses are determined and the results are compared with those found in the literature. (Author) [pt

A new model and extension of Wong-Sandler mixing rule for prediction of (vapour + liquid) equilibrium of polymer solutions using EOS/GE

International Nuclear Information System (INIS)

Haghtalab, Ali; Espanani, Reza

2004-01-01

The cubic equation of state (CEOS) is a powerful method for calculation of (vapour + liquid) equilibrium (VLE) in polymer solutions. Using CEOS for both the vapour and liquid phases allows one to calculate the non-ideality of polymer solutions based on a single EOS approach. However, the traditional mixing rules are not appropriate to extend the CEOS to non-ideal mixtures such as polymer solutions. Several authors have applied the EOS/G E approach to predict (vapour + liquid) equilibria in polymer solutions, however, incorporating an appropriate excess Gibbs free energy for the new mixing rule is a major step. In this research, the NRTL-NRF model was extended in terms of volume fraction of polymer and solvent (instead of mole fraction), then equilibrium calculations were carried out using PRSV EOS and Wong-Sandler mixing rules. Using the adjustable parameters as a function of solution temperature, the NRTL-NRF model can be used as a predictive model. In comparison with NRTL model, the results of the new NRTL-NRF model show better accuracy

A study of SEC chromatograms on the basis of polymer structure properties

DEFF Research Database (Denmark)

Size Exclusion Chromatography (SEC), widely used in polymer laboratories, provides a convenient method for the determination of full molecular weight distribution (MWD) of polymers. For linear homogeneous polymer samples, the procedure to estimate the true MWD based on the elution curve of SEC has...... already been well established, while for nonlinear polymer samples and mixtures of linear and nonlinear polymers, the measured SEC data are often used just qualitatively. The SEC separation process is rather complicated, and a detailed study using finite element method and/or Brownian Dynamics simulation...... technique is rather difficult without oversimplifying the problem dramatically. However, it has been known for long that SEC separates polymer molecules according to their size in dilute solutions, and experimental studies with well-defined linear and nonlinear polymer samples have shown that a universal...

A Study of SEC Chromatograms on the basis of Polymer Structure Calculations

DEFF Research Database (Denmark)

Hassager, Ole; Wang, Yanwei

2007-01-01

Size Exclusion Chromatography (SEC), widely used in polymer laboratories, provides a convenient method for the determination of full molecular weight distribution (MWD) of polymers. For linear homogeneous polymer samples, the procedure to estimate the true MWD based on the elution curve of SEC has...... already been well established, while for nonlinear polymer samples and mixtures of linear and nonlinear polymers, the measured SEC data are often used just qualitatively. The SEC separation process is rather complicated, and a detailed study using finite element method and/or Brownian Dynamics simulation...... technique is rather difficult without oversimplifying the problem dramatically. However, it has been known for long that SEC separates polymer molecules according to their size in dilute solutions, and experimental studies with well-defined linear and nonlinear polymer samples have shown that a universal...

Ecosystem element transport model for Lake Eckarfjaerden

Energy Technology Data Exchange (ETDEWEB)

Konovalenko, L.; Bradshaw, C. [The Department of Ecology, Environment and Plant Sciences, Stockholm University (Sweden); Andersson, E.; Kautsky, U. [Swedish Nuclear Fuel and Waste Management Co. - SKB (Sweden)

2014-07-01

The ecosystem transport model of elements was developed for Lake Eckarfjaerden located in the Forsmark area in Sweden. Forsmark has currently a low level repository (SFR) and a repository for spent fuel is planned. A large number of data collected during site-investigation program 2002-2009 for planning the repository were available for the creation of the compartment model based on carbon circulation, physical and biological processes (e.g. primary production, consumption, respiration). The model is site-specific in the sense that the food web model is adapted to the actual food web at the site, and most estimates of biomass and metabolic rates for the organisms and meteorological data originate from site data. The functional organism groups of Lake Eckarfjaerden were considered as separate compartments: bacterio-plankton, benthic bacteria, macro-algae, phytoplankton, zooplankton, fish, benthic fauna. Two functional groups of bacteria were taken into account for the reason that they have the highest biomass of all functional groups during the winter, comprising 36% of the total biomass. Effects of ecological parameters, such as bacteria and algae biomass, on redistribution of a hypothetical radionuclide release in the lake were examined. The ecosystem model was used to estimate the environmental transfer of several elements (U, Th, Ra) and their isotopes (U-238, U-234,Th-232, Ra-226) to various aquatic organisms in the lake, using element-specific distribution coefficients for suspended particle and sediment. Results of chemical analyses of the water, sediment and biota were used for model validation. The model gives estimates of concentration factors for fish based on modelling rather on in situ measurement, which reduces the uncertainties for many radionuclides with scarce of data. Document available in abstract form only. (authors)

Polymer Based Biosensors for Medical Applications

DEFF Research Database (Denmark)

Cherré, Solène; Rozlosnik, Noemi

2015-01-01

, environmental monitoring and food safety. The detected element varies from a single molecule (such as glucose), a biopolymer (such as DNA or a protein) to a whole organism (such as bacteria). Due to their easy use and possible miniaturization, biosensors have a high potential to come out of the lab...... and be available for use by everybody. To fulfil these purposes, polymers represent very appropriate materials. Many nano- and microfabrication methods for polymers are available, allowing a fast and cheap production of devices. This chapter will present the general concept of a biosensor in a first part......The objective of this chapter is to give an overview about the newest developments in biosensors made of polymers for medical applications. Biosensors are devices that can recognize and detect a target with high selectivity. They are widely used in many fields such as medical diagnostic...

Consistent biokinetic models for the actinide elements

International Nuclear Information System (INIS)

Leggett, R.W.

2001-01-01

The biokinetic models for Th, Np, Pu, Am and Cm currently recommended by the International Commission on Radiological Protection (ICRP) were developed within a generic framework that depicts gradual burial of skeletal activity in bone volume, depicts recycling of activity released to blood and links excretion to retention and translocation of activity. For other actinide elements such as Ac, Pa, Bk, Cf and Es, the ICRP still uses simplistic retention models that assign all skeletal activity to bone surface and depicts one-directional flow of activity from blood to long-term depositories to excreta. This mixture of updated and older models in ICRP documents has led to inconsistencies in dose estimates and interpretation of bioassay for radionuclides with reasonably similar biokinetics. This paper proposes new biokinetic models for Ac, Pa, Bk, Cf and Es that are consistent with the updated models for Th, Np, Pu, Am and Cm. The proposed models are developed within the ICRP's generic model framework for bone-surface-seeking radionuclides, and an effort has been made to develop parameter values that are consistent with results of comparative biokinetic data on the different actinide elements. (author)

APPLICATION OF ADDITIVELY MANUFACTURED POLYMER COMPOSITE PROTOTYPES IN FOUNDRY

Directory of Open Access Journals (Sweden)

Wiesław Kuczko

2015-05-01

Full Text Available The paper presents a method, developed by the authors, for manufacturing polymer composites with the matrix manufactured in a layered manner (via 3D printing – Fused Deposition Modeling out of a thermoplastic material. As an example of practical application of this method, functional prototypes are presented, which were used as elements of foundry tooling – patterns for sand molding. In case of manufacturing prototype castings or short series of products, foundries usually cooperate with modeling studios, which produce patterns by conventional, subtractive manufacturing technologies. If patterns have complex shapes, this results in high manufacturing costs and significantly longer time of tooling preparation. The method proposed by the authors allows manufacturing functional prototypes in a short time thanks to utilizing capabilities of additive manufacturing (3D printing technology. Thanks to using two types of materials simultaneously (ABS combined with chemically hardened resins, the produced prototypes are capable of carrying increased loads. Moreover, the method developed by the authors is characterized by manufacturing costs lower than in the basic technology of Fused Deposition Modeling. During the presented studies, the pattern was produced as a polymer composite and it was used to prepare a mold and a set of metal castings.

Communication: Polarizable polymer chain under external electric field in a dilute polymer solution.

Science.gov (United States)

Budkov, Yu A; Kolesnikov, A L; Kiselev, M G

2015-11-28

We study the conformational behavior of polarizable polymer chain under an external homogeneous electric field within the Flory type self-consistent field theory. We consider the influence of electric field on the polymer coil as well as on the polymer globule. We show that when the polymer chain conformation is a coil, application of external electric field leads to its additional swelling. However, when the polymer conformation is a globule, a sufficiently strong field can induce a globule-coil transition. We show that such "field-induced" globule-coil transition at the sufficiently small monomer polarizabilities goes quite smoothly. On the contrary, when the monomer polarizability exceeds a certain threshold value, the globule-coil transition occurs as a dramatic expansion in the regime of first-order phase transition. The developed theoretical model can be applied to predicting polymer globule density change under external electric field in order to provide more efficient processes of polymer functionalization, such as sorption, dyeing, and chemical modification.

Theory of polymer blends

International Nuclear Information System (INIS)

Curro, J.G.; Schweizer, K.S.

1989-01-01

We have recently developed a new theoretical approach to the study of polymer liquids. The theory is based on the ''reference interaction site model'' (RISM theory) of Chandler and Andersen, which has been successful in describing the structure of small molecule liquids. We have recently extended our polymer RISM theory to the case of polymer blends. In the present investigation we have applied this theory to two special binary blends: (1) the athermal mixture where we isolate structural effects, and (2) the isotopic mixture in which structurally identical polymer chains interact with dissimilar attractive interactions. By studying these two special cases we are able to obtain insights into the molecular factors which control the miscibility in polymer mixtures. 18 refs., 2 figs

Measurement of infinite dilution activity coefficient and application of modified ASOG model for solvent-polymer systems

Energy Technology Data Exchange (ETDEWEB)

Choi, B.; Choi, J. [Kwangwoon University, Seoul (Korea, Republic of); Tochigi, K.; Kojima, K. [Nihon University, Tokyo (Japan)

1996-04-20

A gas chromatographic method was used in order to measure vapor-liquid equilibria for solvent (1)-polymer (2) systems in which the polymers were polystyrene, poly(a-methyl) styrene and the advents were benzene toluene cyclohexane methylisobutylketone, ethylacetate, and vinylacetate. The activity coefficients of solvents for solvent (1)-polymer (2) systems were measured at infinite dilution and the modified ASOG (Analytical Solution of Group) model was suggested to describe vapor-liquid equilibria of those systems within a range of temperatures 423.15K through 498.15K. The model consists of the original ASOG and the free volume term. An external degree of freedom in the free volume term empirically became to a C1={alpha}+{beta}/T as a function of temperature. Each tern in the modified ASOG model is based on the weight fraction. The external degree of freedom in the model was estimated by experimental data within a range of temperatures. As a result of doing it the infinite dilution activity coefficients calculated were agreed with the experimental data within an error of 0.1%. 27 refs., 3 figs., 7 tabs.

Elucidating fluctuating diffusivity in center-of-mass motion of polymer models with time-averaged mean-square-displacement tensor

Science.gov (United States)

Miyaguchi, Tomoshige

2017-10-01

There have been increasing reports that the diffusion coefficient of macromolecules depends on time and fluctuates randomly. Here a method is developed to elucidate this fluctuating diffusivity from trajectory data. Time-averaged mean-square displacement (MSD), a common tool in single-particle-tracking (SPT) experiments, is generalized to a second-order tensor with which both magnitude and orientation fluctuations of the diffusivity can be clearly detected. This method is used to analyze the center-of-mass motion of four fundamental polymer models: the Rouse model, the Zimm model, a reptation model, and a rigid rodlike polymer. It is found that these models exhibit distinctly different types of magnitude and orientation fluctuations of diffusivity. This is an advantage of the present method over previous ones, such as the ergodicity-breaking parameter and a non-Gaussian parameter, because with either of these parameters it is difficult to distinguish the dynamics of the four polymer models. Also, the present method of a time-averaged MSD tensor could be used to analyze trajectory data obtained in SPT experiments.

Analytical and finite element modeling of grounding systems

Energy Technology Data Exchange (ETDEWEB)

Luz, Mauricio Valencia Ferreira da [University of Santa Catarina (UFSC), Florianopolis, SC (Brazil)], E-mail: mauricio@grucad.ufsc.br; Dular, Patrick [University of Liege (Belgium). Institut Montefiore], E-mail: Patrick.Dular@ulg.ac.be

2007-07-01

Grounding is the art of making an electrical connection to the earth. This paper deals with the analytical and finite element modeling of grounding systems. An electrokinetic formulation using a scalar potential can benefit from floating potentials to define global quantities such as electric voltages and currents. The application concerns a single vertical grounding with one, two and three-layer soil, where the superior extremity stays in the surface of the soil. This problem has been modeled using a 2D axi-symmetric electrokinetic formulation. The grounding resistance obtained by finite element method is compared with the analytical one for one-layer soil. With the results of this paper it is possible to show that finite element method is a powerful tool in the analysis of the grounding systems in low frequencies. (author)

Coulomb matrix elements in multi-orbital Hubbard models.

Science.gov (United States)

Bünemann, Jörg; Gebhard, Florian

2017-04-26

Coulomb matrix elements are needed in all studies in solid-state theory that are based on Hubbard-type multi-orbital models. Due to symmetries, the matrix elements are not independent. We determine a set of independent Coulomb parameters for a d-shell and an f-shell and all point groups with up to 16 elements (O h , O, T d , T h , D 6h , and D 4h ). Furthermore, we express all other matrix elements as a function of the independent Coulomb parameters. Apart from the solution of the general point-group problem we investigate in detail the spherical approximation and first-order corrections to the spherical approximation.

CONTRIBUTIONS TO THE FINITE ELEMENT MODELING OF LINEAR ULTRASONIC MOTORS

Directory of Open Access Journals (Sweden)

Oana CHIVU

2013-05-01

Full Text Available The present paper is concerned with the main modeling elements as produced by means of thefinite element method of linear ultrasonic motors. Hence, first the model is designed and then a modaland harmonic analysis are carried out in view of outlining the main outcomes

Continuum Model for Decontamination of Chemical Warfare Agent from a Rubbery Polymer using the Maxwell-Stefan Formulation

Science.gov (United States)

Varady, Mark; Bringuier, Stefan; Pearl, Thomas; Stevenson, Shawn; Mantooth, Brent

Decontamination of polymers exposed to chemical warfare agents (CWA) often proceeds by application of a liquid solution. Absorption of some decontaminant components proceed concurrently with extraction of the CWA, resulting in multicomponent diffusion in the polymer. In this work, the Maxwell-Stefan equations were used with the Flory-Huggins model of species activity to mathematically describe the transport of two species within a polymer. This model was used to predict the extraction of the nerve agent O-ethyl S-[2(diisopropylamino)ethyl] methylphosphonothioate (VX) from a silicone elastomer into both water and methanol. Comparisons with experimental results show good agreement with minimal fitting of model parameters from pure component uptake data. Reaction of the extracted VX with sodium hydroxide in the liquid-phase was also modeled and used to predict the overall rate of destruction of VX. Although the reaction proceeds more slowly in the methanol-based solution compared to the aqueous solution, the extraction rate is faster due to increasing VX mobility as methanol absorbs into the silicone, resulting in an overall faster rate of VX destruction.

Modeling the Pyrolysis and Combustion Behaviors of Non-Charring and Intumescent-Protected Polymers Using “FiresCone”

Directory of Open Access Journals (Sweden)

Long Shi

2015-10-01

Full Text Available A mathematical model, named FiresCone, was developed to simulate the pyrolysis and combustion processes of different types of combustible materials, which also took into account both gas and solid phases. In the present study, some non-charring and intumescent-protected polymer samples were investigated regarding their combustion behaviors in response to pre-determined external heat fluxes. The modeling results were validated against the experimental outcomes obtained from a cone calorimeter. The predicted mass loss rates of the samples were found to fit reasonably well with the experimental data collected under various levels of external irradiation. Both the experimental and modeling results showed that the peak mass loss rate of the non-charring polymer material occurred near the end of burning, whereas for the intumescent-protected polymer it happed shortly after the start of the experiment. “FiresCone” is expected to act as a practical tool for the investigation of fire behavior of combustible materials. It is also expected to model fire scenarios under complicated conditions.

Modeling of an ionic polymer metal composite actuator based on an extended Kalman filter trained neural network

International Nuclear Information System (INIS)

Truong, Dinh Quang; Ahn, Kyoung Kwan

2014-01-01

An ion polymer metal composite (IPMC) is an electroactive polymer that bends in response to a small applied electric field as a result of mobility of cations in the polymer network and vice versa. This paper presents an innovative and accurate nonlinear black-box model (NBBM) for estimating the bending behavior of IPMC actuators. The model is constructed via a general multilayer perceptron neural network (GMLPNN) integrated with a smart learning mechanism (SLM) that is based on an extended Kalman filter with self-decoupling ability (SDEKF). Here the GMLPNN is built with an ability to autoadjust its structure based on its characteristic vector. Furthermore, by using the SLM based on the SDEKF, the GMLPNN parameters are optimized with small computational effort, and the modeling accuracy is improved. An apparatus employing an IPMC actuator is first set up to investigate the IPMC characteristics and to generate the data for training and validating the model. The advanced NBBM model for the IPMC system is then created with the proper inputs to estimate IPMC tip displacement. Next, the model is optimized using the SLM mechanism with the training data. Finally, the optimized NBBM model is verified with the validating data. A comparison between this model and the previously developed model is also carried out to prove the effectiveness of the proposed modeling technique. (paper)

Relaxation of entangled model H-shaped polymers a SANS investigation

CERN Document Server

Heinrich, M; Richter, D; Straube, E; Wiedenmann, A

2002-01-01

This study is related to the understanding of rheology of long-chain branched polymers. A model compound for long-chain branching (H-shaped architecture) was investigated in elongational flow as a function of time after a step strain to lambda=2. The experiments were performed in a strain rig with temperature and strain-rate control. The structure factor was measured after specific relaxation times intimately connected to the microscopic hierarchy of the polymer structure. The correlation hole effect and the quenched disorder in the scattering were described in a random phase approximation approach. This approach, already used for permanent rubber-elastic networks, has been modified to permit the observation of strain locally along the faster-relaxing arms. The data roughly follow the time scale of linear-shear rheology from which shift factors were derived. They confirm that bridge and arm relaxations can be treated in a decoupled, hierarchical way in time, although details of the analysis remain unsolved. (...

Understanding diffusion of intrinsically disordered proteins in polymer solutions: A disorder plus collapse model

Directory of Open Access Journals (Sweden)

Juan Wang

2017-11-01

Full Text Available Understanding diffusion of intrinsically disordered proteins (IDPs under crowded environments is of ubiquitous importance to modelling related dynamics in biological systems. In the present work, we proposed a theoretical framework to study the diffusion behavior of IDPs in polymer solutions. IDP is modeled as an ensemble of particles with a wide range of gyration radius subject to Flory-Fisk distribution, where the collapse effect which leads to the shrink of IDP due to polymer crowding is included. The diffusion coefficient of IDP is calculated as the average, denoted by 〈D〉, over the values of the particle samples. By properly incorporating the scaling relations for diffusion coefficient of nanoparticle (NP in polymer solutions, we are able to evaluate 〈D〉 straightforwardly and reveal the disorder and collapse effects on IDP’s diffusion in an explicit manner. Particular attentions are paid on comparison between the diffusion coefficient of an IDP and that of a NP. Results demonstrate that both disorder and collapse can enhance IDP diffusion rate. Our analysis shows that the crossover behavior reported by experiments can be actually a general phenomenon, namely, while a NP with smaller size than that of an IDP diffuses faster in simple solutions, the IDP may become the faster one under crowded conditions. We apply our theory to analyze the diffusion of several types of IDP in a few different polymer solutions. Good agreements between the theoretical results and the experimental data are obtained.

Interaction of energetic particles with polymer surfaces: surface morphology development and sputtered polymer-fragment ion analysis

International Nuclear Information System (INIS)

Michael, R.S.

1987-01-01

The core of this thesis is based on a series of papers that have been published or will soon be published in which the various processes taking place in the energetic particle-polymer surface interaction scene is investigated. Results presented show different developments on polymer surfaces when compared to the vast experimental data on energetic particle-metal surface interactions. The surface morphology development depends on the physical characteristics of the polymer. Sputtering yields of fluoropolymers were several orders higher than the sputtering yields of aliphatic and aromatic polymers. Depending on the chemical nature of the polymer, the surface morphology development was dependent upon the extent of radiation-damage accumulation. Fast Atom Bombardment Mass Spectrometry at low and high resolution was applied to the characterization of sputtered polymer fragment ions. Fragment ions and their intensities were used to identify polymer samples, observe radiation damage accumulation and probe polymer-polymer interface of a polymer-polymer sandwich structure. A model was proposed which attempts to explain the nature of processes involved in the energetic particle-polymer surface interaction region

Modeling of the (liquid + liquid) equilibrium of polydisperse hyperbranched polymer solutions by lattice-cluster theory

International Nuclear Information System (INIS)

Enders, Sabine; Browarzik, Dieter

2014-01-01

Graphical abstract: - Highlights: • Calculation of the (liquid + liquid) equilibrium of hyperbranched polymer solutions. • Description of branching effects by the lattice-cluster theory. • Consideration of self- and cross association by chemical association models. • Treatment of the molar-mass polydispersity by the use of continuous thermodynamics. • Improvement of the theoretical results by the incorporation of polydispersity. - Abstract: The (liquid + liquid) equilibrium of solutions of hyperbranched polymers of the Boltorn type is modeled in the framework of lattice-cluster theory. The association effects are described by the chemical association models CALM (for self association) and ECALM (for cross association). For the first time the molar mass polydispersity of the hyperbranched polymers is taken into account. For this purpose continuous thermodynamics is applied. Because the segment-molar excess Gibbs free energy depends on the number average of the segment number of the polymer the treatment is more general than in previous papers on continuous thermodynamics. The polydispersity is described by a generalized Schulz–Flory distribution. The calculation of the cloud-point curve reduces to two equations that have to be numerically solved. Conditions for the calculation of the spinodal curve and of the critical point are derived. The calculated results are compared to experimental data taken from the literature. For Boltorn solutions in non-polar solvents the polydispersity influence is small. In all other of the considered cases polydispersity influences the (liquid + liquid) equilibrium considerably. However, association and polydispersity influence phase equilibrium in a complex manner. Taking polydispersity into account the accuracy of the calculations is improved, especially, in the diluted region

Model Reduction in Dynamic Finite Element Analysis of Lightweight Structures

DEFF Research Database (Denmark)

Flodén, Ola; Persson, Kent; Sjöström, Anders

2012-01-01

models may be created by assembling models of floor and wall structures into large models of complete buildings. When assembling the floor and wall models, the number of degrees of freedom quickly increases to exceed the limits of computer capacity, at least in a reasonable amount of computational time...... Hz. Three different methods of model reduction were investigated; Guyan reduction, component mode synthesis and a third approach where a new finite element model was created with structural elements. Eigenvalue and steady-state analyses were performed in order to compare the errors...

Modeling CO2 laser ablation impulse of polymers in vapor and plasma regimes

International Nuclear Information System (INIS)

Sinko, John E.; Phipps, Claude R.

2009-01-01

An improved model for CO 2 laser ablation impulse in polyoxymethylene and similar polymers is presented that describes the transition effects from the onset of vaporization to the plasma regime in a continuous fashion. Several predictions are made for ablation behavior.

Finite element model for heat conduction in jointed rock masses

International Nuclear Information System (INIS)

Gartling, D.K.; Thomas, R.K.

1981-01-01

A computatonal procedure for simulating heat conduction in a fractured rock mass is proposed and illustrated in the present paper. The method makes use of a simple local model for conduction in the vicinity of a single open fracture. The distributions of fractures and fracture properties within the finite element model are based on a statistical representation of geologic field data. Fracture behavior is included in the finite element computation by locating local, discrete fractures at the element integration points

Miscibility of polymer blends with engineering models

DEFF Research Database (Denmark)

Vassilis, Harismiadis; van Bergen, A. R. D.; Goncalves, Ana Saraiva

1996-01-01

compared. The van der Waals equation of state was recently shown to accurately correlate and predict vapor-liquid and liquid-liquid equilibria for binary polymer/solvent solutions. In this work, it is demonstrated that it correlates the upper critical solution behavior of polymer blends with excellent...... accuracy using the usual mixing and combining rules and a single temperature- and composition-independent binary interaction parameter. This interaction parameter can be predicted via a generalized expression that uses only the pure component equation-of-state parameters. Using this generalized expression...

Finite-element modeling and micromagnetic modeling of perpendicular writers

Science.gov (United States)

Heinonen, Olle; Bozeman, Steven P.

2006-04-01

We compare finite-element modeling (FEM) and fully micromagnetic modeling results of four prototypical writers for perpendicular recording. In general, the agreement between the two models is quite good in the vicinity of saturated or near-saturated magnetic material, such as the pole tip, for quantities such as the magnetic field, the gradient of the magnetic field and the write width. However, in the vicinity of magnetic material far from saturation, e.g., return pole or trailing edge write shield, there can be large qualitative and quantitative differences.

Finite element model updating of concrete structures based on imprecise probability

Science.gov (United States)

Biswal, S.; Ramaswamy, A.

2017-09-01

Imprecise probability based methods are developed in this study for the parameter estimation, in finite element model updating for concrete structures, when the measurements are imprecisely defined. Bayesian analysis using Metropolis Hastings algorithm for parameter estimation is generalized to incorporate the imprecision present in the prior distribution, in the likelihood function, and in the measured responses. Three different cases are considered (i) imprecision is present in the prior distribution and in the measurements only, (ii) imprecision is present in the parameters of the finite element model and in the measurement only, and (iii) imprecision is present in the prior distribution, in the parameters of the finite element model, and in the measurements. Procedures are also developed for integrating the imprecision in the parameters of the finite element model, in the finite element software Abaqus. The proposed methods are then verified against reinforced concrete beams and prestressed concrete beams tested in our laboratory as part of this study.

Characterizing and modeling the pressure- and rate-dependent elastic-plastic-damage behaviors of polypropylene-based polymers

KAUST Repository

Pulungan, Ditho Ardiansyah; Yudhanto, Arief; Goutham, Shiva; Lubineau, Gilles; Yaldiz, Recep; Schijve, Warden

2018-01-01

Polymers in general exhibit pressure- and rate-dependent behavior. Modeling such behavior requires extensive, costly and time-consuming experimental work. Common simplifications may lead to severe inaccuracy when using the model for predicting

Elements for modeling and design of centrifugal compressor housings

International Nuclear Information System (INIS)

Magoia, J.E.; Calderon, T.

1990-01-01

Various aspects of the structural analysis of centrifugal compressor housings are studied. These are usually used in different kinds of nuclear sites. Multiple areas of the analysis are evaluated with elastic models based on finite elements: sensitivity to different variables, quality of models on facing theoretical solutions and performed measurements. The development of an excentric bar element improved for the rigidized plate model, is included. The definition of criteria for a more efficient structural analysis as well as recommendations for the design of centrifugal compressor housings concludes the work. (Author) [es

NATO Advanced Research Workshop on Computational Methods for Polymers and Liquid Crystalline Polymers

CERN Document Server

Pasini, Paolo; Žumer, Slobodan; Computer Simulations of Liquid Crystals and Polymers

2005-01-01

Liquid crystals, polymers and polymer liquid crystals are soft condensed matter systems of major technological and scientific interest. An understanding of the macroscopic properties of these complex systems and of their many and interesting peculiarities at the molecular level can nowadays only be attained using computer simulations and statistical mechanical theories. Both in the Liquid Crystal and Polymer fields a considerable amount of simulation work has been done in the last few years with various classes of models at different special resolutions, ranging from atomistic to molecular and coarse-grained lattice models. Each of the two fields has developed its own set of tools and specialized procedures and the book aims to provide a state of the art review of the computer simulation studies of polymers and liquid crystals. This is of great importance in view of a potential cross-fertilization between these connected areas which is particularly apparent for a number of experimental systems like, e.g. poly...

A proposal for a determination method of element division on an analytical model for finite element elastic waves propagation analysis

International Nuclear Information System (INIS)

Ishida, Hitoshi; Meshii, Toshiyuki

2010-01-01

This study proposes an element size selection method named the 'Impact-Meshing (IM) method' for a finite element waves propagation analysis model, which is characterized by (1) determination of element division of the model with strain energy in the whole model, (2) static analysis (dynamic analysis in a single time step) with boundary conditions which gives a maximum change of displacement in the time increment and inertial (impact) force caused by the displacement change. In this paper, an example of application of the IM method to 3D ultrasonic wave propagation problem in an elastic solid is described. These examples showed an analysis result with a model determined by the IM method was convergence and calculation time for determination of element subdivision was reduced to about 1/6 by the IM Method which did not need determination of element subdivision by a dynamic transient analysis with 100 time steps. (author)

Crack modeling of rotating blades with cracked hexahedral finite element method

Science.gov (United States)

Liu, Chao; Jiang, Dongxiang

2014-06-01

Dynamic analysis is the basis in investigating vibration features of cracked blades, where the features can be applied to monitor health state of blades, detect cracks in an early stage and prevent failures. This work presents a cracked hexahedral finite element method for dynamic analysis of cracked blades, with the purpose of addressing the contradiction between accuracy and efficiency in crack modeling of blades in rotor system. The cracked hexahedral element is first derived with strain energy release rate method, where correction of stress intensity factors of crack front and formulation of load distribution of crack surface are carried out to improve the modeling accuracy. To consider nonlinear characteristics of time-varying opening and closure effects caused by alternating loads, breathing function is proposed for the cracked hexahedral element. Second, finite element method with contact element is analyzed and used for comparison. Finally, validation of the cracked hexahedral element is carried out in terms of breathing effects of cracked blades and natural frequency in different crack depths. Good consistency is acquired between the results with developed cracked hexahedral element and contact element, while the computation time is significantly reduced in the previous one. Therefore, the developed cracked hexahedral element achieves good accuracy and high efficiency in crack modeling of rotating blades.

Lithium secondary batteries: Role of polymer cathode morphology

Science.gov (United States)

Naoi, Katsuhiko; Osaka, Tetsuya; Owens, Boone B.

1988-06-01

Electrically conducting polymers have been utilized both as the cathode and as the electrolyte element of Li secondary cells. Polymer cathodes were limited in their suitability for batteries because of the low energy content associated with low levels of doping and the inclusion of complex ionic species in the cathode. Recent studies have indicated that doping levels up to 100 percent can be achieved in polyanilene. High doping levels in combination with controlled morphologies have been found to improve the energy and rate capabilities of polymer cathodes. A morphology-modifying technique was utilized to enhance the charge/discharge characteristics of Li/liquid electrolyte polypyrrole cells. The polymer is electropolymerized in a preferred orientation morphology when the substrate is first precoated with an insulating film of nitrile butadiene rubber (NBR). Modification of the kinetic behavior of the electrode results from variations in the chemical composition of the NBR.

Dynamic viscosity of polymer solutions

Energy Technology Data Exchange (ETDEWEB)

Peterlin, A

1982-03-01

The dynamic viscosity investigation of solutions of long chain polymers in very viscous solvents has definitely shown the existence of the low and high frequency plateau with the gradual transition between them. In both extreme cases the extrapolation of the measured Newtonian viscosities of the plateaus to the infinite dilution yields the limiting intrinsic viscosities. Such a behavior is expected from the dynamic intrinsic viscosity of the necklace model of the linear polymer with finite internal viscosity. The plateau at low frequency shows up in any model of polymer solution. This work shows the constant dynamic intrinsic viscosity in both extreme cases is well reproducible by the necklace model with the internal viscosity acting only between the beads on the same link. 20 references.

Integrated polymer micro-ring resonators for optical sensing applications

OpenAIRE

Girault , Pauline; Lorrain , Nathalie; Poffo , Luiz; Guendouz , Mohammed; Lemaitre , Jonathan; Carré , Christiane; Gadonna , Michel; Bosc , Dominique; Vignaud , Guillaume

2015-01-01

International audience; Micro-resonators (MR) have become a key element for integrated optical sensors due to their integration capability and their easy fabrication with low cost polymer materials. Nowadays, there is a growing need on MRs as highly sensitive and selective functions especially in the areas of food and health. The context of this work is to implement and study integrated micro-ring resonators devoted to sensing applications. They are fabricated by processing SU8 polymer as cor...

A constitutive law for degrading bioresorbable polymers.

Science.gov (United States)

Samami, Hassan; Pan, Jingzhe

2016-06-01

This paper presents a constitutive law that predicts the changes in elastic moduli, Poisson's ratio and ultimate tensile strength of bioresorbable polymers due to biodegradation. During biodegradation, long polymer chains are cleaved by hydrolysis reaction. For semi-crystalline polymers, the chain scissions also lead to crystallisation. Treating each scission as a cavity and each new crystal as a solid inclusion, a degrading semi-crystalline polymer can be modelled as a continuum solid containing randomly distributed cavities and crystal inclusions. The effective elastic properties of a degrading polymer are calculated using existing theories for such solid and the tensile strength of the degrading polymer is predicted using scaling relations that were developed for porous materials. The theoretical model for elastic properties and the scaling law for strength form a complete constitutive relation for the degrading polymers. It is shown that the constitutive law can capture the trend of the experimental data in the literature for a range of biodegradable polymers fairly well. Copyright © 2016 Elsevier Ltd. All rights reserved.

A model for ionic polymer metal composites as sensors

Science.gov (United States)

Bonomo, C.; Fortuna, L.; Giannone, P.; Graziani, S.; Strazzeri, S.

2006-06-01

This paper introduces a comprehensive model of sensors based on ionic polymer metal composites (IPMCs) working in air. Significant quantities ruling the sensing properties of IPMC-based sensors are taken into account and the dynamics of the sensors are modelled. A large amount of experimental evidence is given for the excellent agreement between estimations obtained using the proposed model and the observed signals. Furthermore, the effect of sensor scaling is investigated, giving interesting support to the activities involved in the design of sensing devices based on these novel materials. We observed that the need for a wet environment is not a key issue for IPMC-based sensors to work well. This fact allows us to put IPMC-based sensors in a totally different light to the corresponding actuators, showing that sensors do not suffer from the same drawbacks.

Modeling grain boundaries in polycrystals using cohesive elements: Qualitative and quantitative analysis

Energy Technology Data Exchange (ETDEWEB)

El Shawish, Samir, E-mail: Samir.ElShawish@ijs.si [Jožef Stefan Institute, Jamova cesta 39, SI-1000 Ljubljana (Slovenia); Cizelj, Leon [Jožef Stefan Institute, Jamova cesta 39, SI-1000 Ljubljana (Slovenia); Simonovski, Igor [European Commission, DG-JRC, Institute for Energy and Transport, P.O. Box 2, NL-1755 ZG Petten (Netherlands)

2013-08-15

Highlights: ► We estimate the performance of cohesive elements for modeling grain boundaries. ► We compare the computed stresses in ABAQUS finite element solver. ► Tests are performed in analytical and realistic models of polycrystals. ► Most severe issue is found within the plastic grain response. ► Other identified issues are related to topological constraints in modeling space. -- Abstract: We propose and demonstrate several tests to estimate the performance of the cohesive elements in ABAQUS for modeling grain boundaries in complex spatial structures such as polycrystalline aggregates. The performance of the cohesive elements is checked by comparing the computed stresses with the theoretically predicted values for a homogeneous material under uniaxial tensile loading. Statistical analyses are performed under different loading conditions for two elasto-plastic models of the grains: isotropic elasticity with isotropic hardening plasticity and anisotropic elasticity with crystal plasticity. Tests are conducted on an analytical finite element model generated from Voronoi tessellation as well as on a realistic finite element model of a stainless steel wire. The results of the analyses highlight several issues related to the computation of normal and shear stresses. The most severe issue is found within the plastic grain response where the computed normal stresses on a particularly oriented cohesive elements are significantly underestimated. Other issues are found to be related to topological constraints in the modeling space and result in the increased scatter of the computed stresses.

Three-dimensional modeling with finite element codes

Energy Technology Data Exchange (ETDEWEB)

Druce, R.L.

1986-01-17

This paper describes work done to model magnetostatic field problems in three dimensions. Finite element codes, available at LLNL, and pre- and post-processors were used in the solution of the mathematical model, the output from which agreed well with the experimentally obtained data. The geometry used in this work was a cylinder with ports in the periphery and no current sources in the space modeled. 6 refs., 8 figs.

Computer simulation of heterogeneous polymer photovoltaic devices

International Nuclear Information System (INIS)

Kodali, Hari K; Ganapathysubramanian, Baskar

2012-01-01

Polymer-based photovoltaic devices have the potential for widespread usage due to their low cost per watt and mechanical flexibility. Efficiencies close to 9.0% have been achieved recently in conjugated polymer based organic solar cells (OSCs). These devices were fabricated using solvent-based processing of electron-donating and electron-accepting materials into the so-called bulk heterojunction (BHJ) architecture. Experimental evidence suggests that a key property determining the power-conversion efficiency of such devices is the final morphological distribution of the donor and acceptor constituents. In order to understand the role of morphology on device performance, we develop a scalable computational framework that efficiently interrogates OSCs to investigate relationships between the morphology at the nano-scale with the device performance. In this work, we extend the Buxton and Clarke model (2007 Modelling Simul. Mater. Sci. Eng. 15 13–26) to simulate realistic devices with complex active layer morphologies using a dimensionally independent, scalable, finite-element method. We incorporate all stages involved in current generation, namely (1) exciton generation and diffusion, (2) charge generation and (3) charge transport in a modular fashion. The numerical challenges encountered during interrogation of realistic microstructures are detailed. We compare each stage of the photovoltaic process for two microstructures: a BHJ morphology and an idealized sawtooth morphology. The results are presented for both two- and three-dimensional structures. (paper)

Computer simulation of heterogeneous polymer photovoltaic devices

Science.gov (United States)

Kodali, Hari K.; Ganapathysubramanian, Baskar

2012-04-01

Polymer-based photovoltaic devices have the potential for widespread usage due to their low cost per watt and mechanical flexibility. Efficiencies close to 9.0% have been achieved recently in conjugated polymer based organic solar cells (OSCs). These devices were fabricated using solvent-based processing of electron-donating and electron-accepting materials into the so-called bulk heterojunction (BHJ) architecture. Experimental evidence suggests that a key property determining the power-conversion efficiency of such devices is the final morphological distribution of the donor and acceptor constituents. In order to understand the role of morphology on device performance, we develop a scalable computational framework that efficiently interrogates OSCs to investigate relationships between the morphology at the nano-scale with the device performance. In this work, we extend the Buxton and Clarke model (2007 Modelling Simul. Mater. Sci. Eng. 15 13-26) to simulate realistic devices with complex active layer morphologies using a dimensionally independent, scalable, finite-element method. We incorporate all stages involved in current generation, namely (1) exciton generation and diffusion, (2) charge generation and (3) charge transport in a modular fashion. The numerical challenges encountered during interrogation of realistic microstructures are detailed. We compare each stage of the photovoltaic process for two microstructures: a BHJ morphology and an idealized sawtooth morphology. The results are presented for both two- and three-dimensional structures.

Role of the polymer phase in the mechanics of nacre-like composites

Science.gov (United States)

Niebel, Tobias P.; Bouville, Florian; Kokkinis, Dimitri; Studart, André R.

2016-11-01

Although strength and toughness are often mutually exclusive properties in man-made structural materials, nature is full of examples of composite materials that combine these properties in a remarkable way through sophisticated multiscale architectures. Understanding the contributions of the different constituents to the energy dissipating toughening mechanisms active in these natural materials is crucial for the development of strong artificial composites with a high resistance to fracture. Here, we systematically study the influence of the polymer properties on the mechanics of nacre-like composites containing an intermediate fraction of mineral phase (57 vol%). To this end, we infiltrate ceramic scaffolds prepared by magnetically assisted slip casting (MASC) with monomers that are subsequently cured to yield three drastically different polymers: (i) poly(lauryl methacrylate) (PLMA), a soft and weak elastomer; (ii) poly(methyl methacrylate) (PMMA), a strong, stiff and brittle thermoplastic; and (iii) polyether urethane diacrylate-co-poly(2-hydroxyethyl methacrylate) (PUA-PHEMA), a tough polymer of intermediate strength and stiffness. By combining our experimental data with finite element modeling, we find that stiffer polymers can increase the strength of the composite by reducing stress concentrations in the inorganic scaffold. Moreover, infiltrating the scaffolds with tough polymers leads to composites with high crack initiation toughness KIC. An organic phase with a minimum strength and toughness is also required to fully activate the mechanisms programmed within the ceramic structure for a rising R-curve behavior. Our results indicate that a high modulus of toughness is a key parameter for the selection of polymers leading to strong and tough bioinspired nacre-like composites.

Fabrication and modelling of injection moulded all-polymer capillary microvalves for passive microfluidic control

DEFF Research Database (Denmark)

Kistrup, Kasper; Poulsen, Carl Esben; Østergaard, Peter Friis

2014-01-01

Rapid prototyping is desirable when developing products. One example of such a product is all-polymer, passive flow controlled lab-on-a-chip systems that are preferential when developing low-cost disposable chips for point-of-care use. In this paper we investigate the following aspects of going...... from rapid prototyping to pilot (mass) production. (1) Fabrication of an all-polymer microfluidic system using a rapid prototyped master insert for injection moulding and ultrasonic welding, including a systematic experimental characterisation of chip featured geometric capillary microvalve test...... structures. (2) Numerical modelling of the microvalve burst pressures. Numerical modelling of burst pressures is challenging due to its non-equilibrium nature. We have implemented and tested the level-set method modified with a damped driving term and show that the introduction of the damping term leads...

Numerical modeling of the dynamic behavior of structures under impact with a discrete elements / finite elements coupling

International Nuclear Information System (INIS)

Rousseau, J.

2009-07-01

That study focuses on concrete structures submitted to impact loading and is aimed at predicting local damage in the vicinity of an impact zone as well as the global response of the structure. The Discrete Element Method (DEM) seems particularly well suited in this context for modeling fractures. An identification process of DEM material parameters from macroscopic data (Young's modulus, compressive and tensile strength, fracture energy, etc.) will first be presented for the purpose of enhancing reproducibility and reliability of the simulation results with DE samples of various sizes. Then, a particular interaction, between concrete and steel elements, was developed for the simulation of reinforced concrete. The discrete elements method was validated on quasi-static and dynamic tests carried out on small samples of concrete and reinforced concrete. Finally, discrete elements were used to simulate impacts on reinforced concrete slabs in order to confront the results with experimental tests. The modeling of a large structure by means of DEM may lead to prohibitive computation times. A refined discretization becomes required in the vicinity of the impact, while the structure may be modeled using a coarse FE mesh further from the impact area, where the material behaves elastically. A coupled discrete-finite element approach is thus proposed: the impact zone is modeled by means of DE and elastic FE are used on the rest of the structure. An existing method for 3D finite elements was extended to shells. This new method was then validated on many quasi-static and dynamic tests. The proposed approach is then applied to an impact on a concrete structure in order to validate the coupled method and compare computation times. (author)

Finite element modeling of TFTR poloidal field coils

International Nuclear Information System (INIS)

Baumgartner, J.A.; O'Toole, J.A.

1986-01-01

The Tokamak Fusion Test Reactor (TFTR) Poloidal Field (PF) coils were originally analyzed to TFTR design conditions. The coils have been reanalyzed by PPPL and Grumman to determine operating limits under as-built conditions. Critical stress levels, based upon data obtained from the reanalysis of each PF coil, are needed for input to the TFTR simulation code algorithms. The primary objective regarding structural integrity has been to ascertain the magnitude and location of critical internal stresses in each PF coil due to various combinations of electromagnetic and thermally induced loads. For each PF coil, a global finite element model (FEM) of a coil sector is being analyzed to obtain the basic coil internal loads and displacements. Subsequent fine mesh local models of the coil lead stem and lead spur regions produce the magnitudes and locations of peak stresses. Each copper turn and its surrounding insulation are modeled using solid finite elements. The corresponding electromagnetic and thermal analyses are similarly modeled. A series of test beams were developed to determine the best combination of MSC/NASTRAN-type finite elements for use in PF coil analysis. The results of this analysis compare favorably with those obtained by the earlier analysis which was limited in scope

Contribution to the study of metallic impurities diffusion in a polymer film (KAPTON) under and out of irradiation

International Nuclear Information System (INIS)

Marin, N.

1995-01-01

The main topic of this work is the diffusion behaviour in the polymer film Kapton, under and out of irradiation, of metallic coatings with different reactivity (copper, nickel, titanium) deposited by sputtering. The analysis of diffusion profiles has been performed by backscattering spectrometry, which, in association with cross-section microscopy, allows to connect the diffusion behaviour to the microscopic structure of the metal/Kapton interface. Generally speaking, the study under thermal annealing shows the importance of peculiarities of commercials polymers. In particular, additional elements they contain are liable to modify their surface characteristics and, as a consequence, diffusion. So, unlike observations in model polyimides, we show that even weakly reactive metals do not diffuse inside the polymer. Besides, there exists an energy threshold of Ar + used for sputtering, above which copper layers become very stable and so come up to industry's expectation. The study under irradiation gives evidence for copper diffusion under irradiation, resulting in 15 mn mean radius spherical clusters inside the modified polymer. This fast diffusion is shown to be due to the concomitant effect of nuclear collisions and temperature. This study is also the opportunity to show dramatic radiation-induced effects in Kapton, more particularly a large modification of mechanical and optical properties with the loss of more volatile elements (H, N,O). With regard to methodology, this study shows the strong ambiguity in the RBS spectrum interpretation in the case of lateral non-uniformity, and we propose a model giving access to the statistical distribution of the non-uniform property of the target. (author). 262 refs., 99 figs., 8 appends

Piezoelectricity in polymers

International Nuclear Information System (INIS)

Kepler, R.G.; Anderson, R.A.

1980-01-01

Piezoelectricity and related properties of polymers are reviewed. After presenting a historical overview of the field, the mathematical basis of piezo- and pyroelectricity is summarized. We show how the experimentally measured quantities are related to the changes in polarization and point out the serious inequlity between direct and converse piezoelectric coefficients in polymers. Theoretical models of the various origins of piezo- and pyroelectricity, which include piezoelectricity due to inhomogeneous material properties and strains, are reviewed. Relaxational effects are also considered. Experimental techniques are examined and the results for different materials are presented. Because of the considerable work in recent years polyimylidene fluoride, this polymer receives the majority of the attention. The numerous applications of piezo-and pyroelectric polymers are mentioned. This article concludes with a discussion of the possible role of piezo- and pyroelectricity in biological system

Finite element modeling of trolling-mode AFM.

Science.gov (United States)

Sajjadi, Mohammadreza; Pishkenari, Hossein Nejat; Vossoughi, Gholamreza

2018-06-01

Trolling mode atomic force microscopy (TR-AFM) has overcome many imaging problems in liquid environments by considerably reducing the liquid-resonator interaction forces. The finite element model of the TR-AFM resonator considering the effects of fluid and nanoneedle flexibility is presented in this research, for the first time. The model is verified by ABAQUS software. The effect of installation angle of the microbeam relative to the horizon and the effect of fluid on the system behavior are investigated. Using the finite element model, frequency response curve of the system is obtained and validated around the frequency of the operating mode by the available experimental results, in air and liquid. The changes in the natural frequencies in the presence of liquid are studied. The effects of tip-sample interaction on the excitation of higher order modes of the system are also investigated in air and liquid environments. Copyright © 2018 Elsevier B.V. All rights reserved.

Combining first-principles and data modeling for the accurate prediction of the refractive index of organic polymers

Science.gov (United States)

Afzal, Mohammad Atif Faiz; Cheng, Chong; Hachmann, Johannes

2018-06-01

Organic materials with a high index of refraction (RI) are attracting considerable interest due to their potential application in optic and optoelectronic devices. However, most of these applications require an RI value of 1.7 or larger, while typical carbon-based polymers only exhibit values in the range of 1.3-1.5. This paper introduces an efficient computational protocol for the accurate prediction of RI values in polymers to facilitate in silico studies that can guide the discovery and design of next-generation high-RI materials. Our protocol is based on the Lorentz-Lorenz equation and is parametrized by the polarizability and number density values of a given candidate compound. In the proposed scheme, we compute the former using first-principles electronic structure theory and the latter using an approximation based on van der Waals volumes. The critical parameter in the number density approximation is the packing fraction of the bulk polymer, for which we have devised a machine learning model. We demonstrate the performance of the proposed RI protocol by testing its predictions against the experimentally known RI values of 112 optical polymers. Our approach to combine first-principles and data modeling emerges as both a successful and a highly economical path to determining the RI values for a wide range of organic polymers.

Phase stability and dynamics of entangled polymer-nanoparticle composites.

KAUST Repository

Mangal, Rahul

2015-06-05

Nanoparticle-polymer composites, or polymer-nanoparticle composites (PNCs), exhibit unusual mechanical and dynamical features when the particle size approaches the random coil dimensions of the host polymer. Here, we harness favourable enthalpic interactions between particle-tethered and free, host polymer chains to create model PNCs, in which spherical nanoparticles are uniformly dispersed in high molecular weight entangled polymers. Investigation of the mechanical properties of these model PNCs reveals that the nanoparticles have profound effects on the host polymer motions on all timescales. On short timescales, nanoparticles slow-down local dynamics of the host polymer segments and lower the glass transition temperature. On intermediate timescales, where polymer chain motion is typically constrained by entanglements with surrounding molecules, nanoparticles provide additional constraints, which lead to an early onset of entangled polymer dynamics. Finally, on long timescales, nanoparticles produce an apparent speeding up of relaxation of their polymer host.

Phase stability and dynamics of entangled polymer-nanoparticle composites.

KAUST Repository

Mangal, Rahul; Srivastava, Samanvaya; Archer, Lynden A

2015-01-01

Nanoparticle-polymer composites, or polymer-nanoparticle composites (PNCs), exhibit unusual mechanical and dynamical features when the particle size approaches the random coil dimensions of the host polymer. Here, we harness favourable enthalpic interactions between particle-tethered and free, host polymer chains to create model PNCs, in which spherical nanoparticles are uniformly dispersed in high molecular weight entangled polymers. Investigation of the mechanical properties of these model PNCs reveals that the nanoparticles have profound effects on the host polymer motions on all timescales. On short timescales, nanoparticles slow-down local dynamics of the host polymer segments and lower the glass transition temperature. On intermediate timescales, where polymer chain motion is typically constrained by entanglements with surrounding molecules, nanoparticles provide additional constraints, which lead to an early onset of entangled polymer dynamics. Finally, on long timescales, nanoparticles produce an apparent speeding up of relaxation of their polymer host.

Modeling of microencapsulated polymer shell solidification

International Nuclear Information System (INIS)

Boone, T.; Cheung, L.; Nelson, D.; Soane, D.; Wilemski, G.; Cook, R.

1995-01-01

A finite element transport model has been developed and implemented to complement experimental efforts to improve the quality of ICF target shells produced via controlled-mass microencapsulation. The model provides an efficient means to explore the effect of processing variables on the dynamics of shell dimensions, concentricity, and phase behavior. Comparisons with experiments showed that the model successfully predicts the evolution of wall thinning and core/wall density differences. The model was used to efficiently explore and identify initial wall compositions and processing temperatures which resulted in concentricity improvements from 65 to 99%. The evolution of trace amounts of water entering into the shell wall was also tracked in the simulations. Comparisons with phase envelope estimations from modified UNIFAP calculations suggest that the water content trajectory approaches the two-phase region where vacuole formation via microphase separation may occur

Dynamics Modeling and Analysis of Local Fault of Rolling Element Bearing

Directory of Open Access Journals (Sweden)

Lingli Cui

2015-01-01

Full Text Available This paper presents a nonlinear vibration model of rolling element bearings with 5 degrees of freedom based on Hertz contact theory and relevant bearing knowledge of kinematics and dynamics. The slipping of ball, oil film stiffness, and the nonlinear time-varying stiffness of the bearing are taken into consideration in the model proposed here. The single-point local fault model of rolling element bearing is introduced into the nonlinear model with 5 degrees of freedom according to the loss of the contact deformation of ball when it rolls into and out of the local fault location. The functions of spall depth corresponding to defects of different shapes are discussed separately in this paper. Then the ode solver in Matlab is adopted to perform a numerical solution on the nonlinear vibration model to simulate the vibration response of the rolling elements bearings with local fault. The simulation signals analysis results show a similar behavior and pattern to that observed in the processed experimental signals of rolling element bearings in both time domain and frequency domain which validated the nonlinear vibration model proposed here to generate typical rolling element bearings local fault signals for possible and effective fault diagnostic algorithms research.

A mechanical model of a non-uniform ionomeric polymer metal composite actuator

International Nuclear Information System (INIS)

Anton, Mart; Aabloo, Alvo; Punning, Andres; Kruusmaa, Maarja

2008-01-01

This paper describes a mechanical model of an IPMC (ionomeric polymer metal composite) actuator in a cantilever beam configuration. The main contribution of our model is that it gives the most detailed description reported so far of the quasistatic mechanical behaviour of the actuator with non-uniform bending at large deflections. We also investigate a case where part of an IPMC actuator is replaced with a rigid elongation and demonstrate that this configuration would make the actuator behave more linearly. The model is experimentally validated with MuscleSheet(TM) IPMCs, purchased from BioMimetics Inc

Ring closure in actin polymers

Energy Technology Data Exchange (ETDEWEB)

Sinha, Supurna, E-mail: supurna@rri.res.in [Raman Research Institute, Bangalore 560080 (India); Chattopadhyay, Sebanti [Doon University, Dehradun 248001 (India)

2017-03-18

We present an analysis for the ring closure probability of semiflexible polymers within the pure bend Worm Like Chain (WLC) model. The ring closure probability predicted from our analysis can be tested against fluorescent actin cyclization experiments. We also discuss the effect of ring closure on bend angle fluctuations in actin polymers. - Highlights: • Ring closure of biopolymers. • Worm like chain model. • Predictions for experiments.

Three dimensional mathematical model of tooth for finite element analysis

Directory of Open Access Journals (Sweden)

Puškar Tatjana

2010-01-01

Full Text Available Introduction. The mathematical model of the abutment tooth is the starting point of the finite element analysis of stress and deformation of dental structures. The simplest and easiest way is to form a model according to the literature data of dimensions and morphological characteristics of teeth. Our method is based on forming 3D models using standard geometrical forms (objects in programmes for solid modeling. Objective. Forming the mathematical model of abutment of the second upper premolar for finite element analysis of stress and deformation of dental structures. Methods. The abutment tooth has a form of a complex geometric object. It is suitable for modeling in programs for solid modeling SolidWorks. After analyzing the literature data about the morphological characteristics of teeth, we started the modeling dividing the tooth (complex geometric body into simple geometric bodies (cylinder, cone, pyramid,.... Connecting simple geometric bodies together or substricting bodies from the basic body, we formed complex geometric body, tooth. The model is then transferred into Abaqus, a computational programme for finite element analysis. Transferring the data was done by standard file format for transferring 3D models ACIS SAT. Results. Using the programme for solid modeling SolidWorks, we developed three models of abutment of the second maxillary premolar: the model of the intact abutment, the model of the endodontically treated tooth with two remaining cavity walls and the model of the endodontically treated tooth with two remaining walls and inserted post. Conclusion Mathematical models of the abutment made according to the literature data are very similar with the real abutment and the simplifications are minimal. These models enable calculations of stress and deformation of the dental structures. The finite element analysis provides useful information in understanding biomechanical problems and gives guidance for clinical research.

Piezoelectric sensors based on molecular imprinted polymers for detection of low molecular mass analytes.

Science.gov (United States)

Uludağ, Yildiz; Piletsky, Sergey A; Turner, Anthony P F; Cooper, Matthew A

2007-11-01

Biomimetic recognition elements employed for the detection of analytes are commonly based on proteinaceous affibodies, immunoglobulins, single-chain and single-domain antibody fragments or aptamers. The alternative supra-molecular approach using a molecularly imprinted polymer now has proven utility in numerous applications ranging from liquid chromatography to bioassays. Despite inherent advantages compared with biochemical/biological recognition (which include robustness, storage endurance and lower costs) there are few contributions that describe quantitative analytical applications of molecularly imprinted polymers for relevant small molecular mass compounds in real-world samples. There is, however, significant literature describing the use of low-power, portable piezoelectric transducers to detect analytes in environmental monitoring and other application areas. Here we review the combination of molecularly imprinted polymers as recognition elements with piezoelectric biosensors for quantitative detection of small molecules. Analytes are classified by type and sample matrix presentation and various molecularly imprinted polymer synthetic fabrication strategies are also reviewed.

In-process, non-destructive, dynamic testing of high-speed polymer composite rotors

Science.gov (United States)

Kuschmierz, Robert; Filippatos, Angelos; Günther, Philipp; Langkamp, Albert; Hufenbach, Werner; Czarske, Jürgen; Fischer, Andreas

2015-03-01

Polymer composite rotors are lightweight and offer great perspectives in high-speed applications such as turbo machinery. Currently, novel rotor structures and materials are investigated for the purpose of increasing machine efficiency and lifetime, as well as allowing for higher dynamic loads. However, due to the complexity of the composite materials an in-process measurement system is required. This allows for monitoring the evolution of damages under dynamic loads, for testing and predicting the structural integrity of composite rotors in process. In rotor design, it can be used for calibrating and improving models, simulating the dynamic behaviour of polymer composite rotors. The measurement system is to work non-invasive, offer micron uncertainty, as well as a high measurement rate of several tens of kHz. Furthermore, it must be applicable at high surface speeds and under technical vacuum. In order to fulfil these demands a novel laser distance measurement system was developed. It provides the angle resolved measurement of the biaxial deformation of a fibre-reinforced polymer composite rotor with micron uncertainty at surface speeds of more than 300 m/s. Furthermore, a simulation procedure combining a finite element model and a damage mechanics model is applied. A comparison of the measured data and the numerically calculated data is performed to validate the simulation towards rotor expansion. This validating procedure can be used for a model calibration in the future. The simulation procedure could be used to investigate different damage-test cases of the rotor, in order to define its structural behaviour without further experiments.

(Liquid plus liquid) equilibria of binary polymer solutions using a free-volume UNIQUAC-NRF model

DEFF Research Database (Denmark)

Radfarnia, H.R.; Ghotbi, C.; Taghikhani, V.

2006-01-01

+ liquid) equilibria (LLE) for a number of binary polymer solutions at various temperatures. The values for the binary characteristic energy parameters for the proposed model and the FV-UNIQUAC model along with their average relative deviations from the experimental data were reported. It should be stated...

Droplet size in flow: Theoretical model and application to polymer blends

Science.gov (United States)

Fortelný, Ivan; Jůza, Josef

2017-05-01

The paper is focused on prediction of the average droplet radius, R, in flowing polymer blends where the droplet size is determined by dynamic equilibrium between the droplet breakup and coalescence. Expressions for the droplet breakup frequency in systems with low and high contents of the dispersed phase are derived using available theoretical and experimental results for model blends. Dependences of the coalescence probability, Pc, on system parameters, following from recent theories, is considered and approximate equation for Pc in a system with a low polydispersity in the droplet size is proposed. Equations for R in systems with low and high contents of the dispersed phase are derived. Combination of these equations predicts realistic dependence of R on the volume fraction of dispersed droplets, φ. Theoretical prediction of the ratio of R to the critical droplet radius at breakup agrees fairly well with experimental values for steadily mixed polymer blends.

Crosslinkable coatings from phosphorylcholine-based polymers.

Science.gov (United States)

Lewis, A L; Cumming, Z L; Goreish, H H; Kirkwood, L C; Tolhurst, L A; Stratford, P W

2001-01-01

2-Methacryloyloxyethyl phosphorylcholine (MPC) was synthesised and then used in the preparation of crosslinked polymer membranes with lauryl methacrylate, hydroxypropyl methacrylate and trimethoxysilylpropyl methacrylate (crosslinker) comonomers. Some physical aspects of the membrane properties were evaluated in order to establish the basis for the synthesis of a series of post-crosslinkable polymers. These materials were made by copolymerisation of the constituent monomers via a free radical method, and characterised using NMR, FT-IR, viscometry and elemental analysis. The optimum crosslink density and conditions required for curing coatings of these polymers were investigated using atomic force microscopy (AFM) and showed the inclusion of 5 mol% silyl crosslinking agent to be ideal. A nanoindentation technique was employed to determine if the coating developed elasticity upon crosslinking. The biological properties of the coatings were evaluated using a variety of protein adsorption assays and blood contacting experiments, and an enzyme immunoassay was developed to detect E. coli in order to assess the level of bacterial adhesion to these biomaterials. Polymers of this type were shown to be very useful as coating materials for improving the biocompatibility of, or reducing the levels of adherent bacteria to medical devices.

Elasto-viscoplastic finite element model for prestressed concrete structures

International Nuclear Information System (INIS)

Prates Junior, N.P.; Silva, C.S.B.; Campos Filho, A.; Gastal, F.P.S.L.

1995-01-01

This paper presents a computational model, based on the finite element method, for the study of reinforced and prestressed concrete structures under plane stress states. It comprehends short and long-term loading situations, where creep and shrinkage in concrete and steel relaxation are considered. Elasto-viscoplastic constitutive models are used to describe the behavior of the materials. The model includes prestressing and no prestressing reinforcement, on situation with pre- and post-tension with and without bond. A set of prestressed concrete slab elements were tested under instantaneous and long-term loading. The experimental data for deflections, deformations and ultimate strength are used to compare and validate the results obtained through the proposed model. (author). 11 refs., 5 figs

Micromechanics-based determination of effective elastic properties of polymer bonded explosives

International Nuclear Information System (INIS)

Banerjee, Biswajit; Adams, D.O.

2003-01-01

Polymer bonded explosives are particulate composites containing a high volume fraction of stiff elastic explosive particles in a compliant viscoelastic binder. Since the volume fraction of particles can be greater than 0.9 and the modulus contrast greater than 20 000, rigorous bounds on the elastic moduli of the composite are an order of magnitude different from experimentally determined values. Analytical solutions are also observed to provide inaccurate estimates of effective elastic properties. Direct finite element approximations of effective properties require large computational resources because of the complexity of the microstructure of these composites. An alternative approach, the recursive cells method (RCM) is also explored in this work. Results show that the degree of discretization and the microstructures used in finite element models of PBXs can significantly affect the estimated Young's moduli

finite element model for predicting residual stresses in shielded

African Journals Online (AJOL)

eobe

This paper investigates the prediction of residual stresses developed ... steel plates through Finite Element Model simulation and experiments. ... The experimental values as measured by the X-Ray diffractometer were of ... Based on this, it can be concluded that Finite Element .... Comparison of Residual Stresses from X.

Flory-type theories of polymer chains under different external stimuli

Science.gov (United States)

Budkov, Yu A.; Kiselev, M. G.

2018-01-01

In this Review, we present a critical analysis of various applications of the Flory-type theories to a theoretical description of the conformational behavior of single polymer chains in dilute polymer solutions under a few external stimuli. Different theoretical models of flexible polymer chains in the supercritical fluid are discussed and analysed. Different points of view on the conformational behavior of the polymer chain near the liquid-gas transition critical point of the solvent are presented. A theoretical description of the co-solvent-induced coil-globule transitions within the implicit-solvent-explicit-co-solvent models is discussed. Several explicit-solvent-explicit-co-solvent theoretical models of the coil-to-globule-to-coil transition of the polymer chain in a mixture of good solvents (co-nonsolvency) are analysed and compared with each other. Finally, a new theoretical model of the conformational behavior of the dielectric polymer chain under the external constant electric field in the dilute polymer solution with an explicit account for the many-body dipole correlations is discussed. The polymer chain collapse induced by many-body dipole correlations of monomers in the context of statistical thermodynamics of dielectric polymers is analysed.

A finite element model of ferroelectric/ferroelastic polycrystals

Energy Technology Data Exchange (ETDEWEB)

HWANG,STEPHEN C.; MCMEEKING,ROBERT M.

2000-02-17

A finite element model of polarization switching in a polycrystalline ferroelectric/ferroelastic ceramic is developed. It is assumed that a crystallite switches if the reduction in potential energy of the polycrystal exceeds a critical energy barrier per unit volume of switching material. Each crystallite is represented by a finite element with the possible dipole directions assigned randomly subject to crystallographic constraints. The model accounts for both electric field induced (i.e. ferroelectric) switching and stress induced (i.e. ferroelastic) switching with piezoelectric interactions. Experimentally measured elastic, dielectric, and piezoelectric constants are used consistently, but different effective critical energy barriers are selected phenomenologically. Electric displacement versus electric field, strain versus electric field, stress versus strain, and stress versus electric displacement loops of a ceramic lead lanthanum zirconate titanate (PLZT) are modeled well below the Curie temperature.

Molecular modeling in confined polymer and biomembrane systems

Directory of Open Access Journals (Sweden)

Jayeeta Ghosh

2009-07-01

Full Text Available The computational study of soft materials under confinement for bio- and nanotechnology still poses significantchallenges but has come a long way in the last decade. It is possible to realistically model and understand the fundamentalmechanisms which are at play if soft materials are confined to nanometer dimensions. Here, we present several recentexamples of such studies. Thin polymer films are abundantly used as friction modifiers or steric stabilizers. We show howsystematic modeling can shed light on the interplay between entropic and energetic interactions. Thin glassy films arecritical for the success of nanolithography. For that we have to understand the effect of confinement on the glass transitionbehavior in order to guarantee the stability and integrity of the lithographic masks. Simulations aim to understand the fundamental differences in the densities of states of glass formers in bulk and under confinement. With the advent of bionanotechnology the structure and phase behavior of lipid membranes as models for cellular membranes at the nano scale length is of importance due to implications in understanding the role of the lipids in biochemical membrane processes.

Validation Assessment of a Glass-to-Metal Seal Finite-Element Model

Energy Technology Data Exchange (ETDEWEB)

Jamison, Ryan Dale [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Buchheit, Thomas E. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Emery, John M [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Romero, Vicente J. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Stavig, Mark E. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Newton, Clay S. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Brown, Arthur [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

2017-10-01

Sealing glasses are ubiquitous in high pressure and temperature engineering applications, such as hermetic feed-through electrical connectors. A common connector technology are glass-to-metal seals where a metal shell compresses a sealing glass to create a hermetic seal. Though finite-element analysis has been used to understand and design glass-to-metal seals for many years, there has been little validation of these models. An indentation technique was employed to measure the residual stress on the surface of a simple glass-to-metal seal. Recently developed rate- dependent material models of both Schott 8061 and 304L VAR stainless steel have been applied to a finite-element model of the simple glass-to-metal seal. Model predictions of residual stress based on the evolution of material models are shown. These model predictions are compared to measured data. Validity of the finite- element predictions is discussed. It will be shown that the finite-element model of the glass-to-metal seal accurately predicts the mean residual stress in the glass near the glass-to-metal interface and is valid for this quantity of interest.

Boundary element method for modelling creep behaviour

International Nuclear Information System (INIS)

Zarina Masood; Shah Nor Basri; Abdel Majid Hamouda; Prithvi Raj Arora

2002-01-01

A two dimensional initial strain direct boundary element method is proposed to numerically model the creep behaviour. The boundary of the body is discretized into quadratic element and the domain into quadratic quadrilaterals. The variables are also assumed to have a quadratic variation over the elements. The boundary integral equation is solved for each boundary node and assembled into a matrix. This matrix is solved by Gauss elimination with partial pivoting to obtain the variables on the boundary and in the interior. Due to the time-dependent nature of creep, the solution has to be derived over increments of time. Automatic time incrementation technique and backward Euler method for updating the variables are implemented to assure stability and accuracy of results. A flowchart of the solution strategy is also presented. (Author)

Investigation of faulted tunnel models by combined photoelasticity and finite element analysis

International Nuclear Information System (INIS)

Ladkany, S.G.; Huang, Yuping

1994-01-01

Models of square and circular tunnels with short faults cutting through their surfaces are investigated by photoelasticity. These models, when duplicated by finite element analysis can predict the stress states of square or circular faulted tunnels adequately. Finite element analysis, using gap elements, may be used to investigate full size faulted tunnel system

A Finite Element Model for convection-dominatel transport problems

International Nuclear Information System (INIS)

Carmo, E.G.D. do; Galeao, A.C.N.R.

1987-08-01

A new Protev-Galerkin Finite Element Model which automatically incorporates the search for the appropriate upwind direction is presented. It is also shown that modifying the Petrov-Galerkin weightin functions associated with elements adjascent to downwing boudaries effectively eliminates numerical oscillations normally obtained near boundary layers. (Author) [pt

Increasing dimension of structures by 4D printing shape memory polymers via fused deposition modeling

Science.gov (United States)

Hu, G. F.; Damanpack, A. R.; Bodaghi, M.; Liao, W. H.

2017-12-01

The main objective of this paper is to introduce a 4D printing method to program shape memory polymers (SMPs) during fabrication process. Fused deposition modeling (FDM) as a filament-based printing method is employed to program SMPs during depositing the material. This method is implemented to fabricate complicated polymeric structures by self-bending features without need of any post-programming. Experiments are conducted to demonstrate feasibility of one-dimensional (1D)-to 2D and 2D-to-3D self-bending. It is shown that 3D printed plate structures can transform into masonry-inspired 3D curved shell structures by simply heating. Good reliability of SMP programming during printing process is also demonstrated. A 3D macroscopic constitutive model is established to simulate thermo-mechanical features of the printed SMPs. Governing equations are also derived to simulate programming mechanism during printing process and shape change of self-bending structures. In this respect, a finite element formulation is developed considering von-Kármán geometric nonlinearity and solved by implementing iterative Newton-Raphson scheme. The accuracy of the computational approach is checked with experimental results. It is demonstrated that the theoretical model is able to replicate the main characteristics observed in the experiments. This research is likely to advance the state of the art FDM 4D printing, and provide pertinent results and computational tool that are instrumental in design of smart materials and structures with self-bending features.

Carbonatite and alkaline intrusion-related rare earth element deposits–A deposit model

Science.gov (United States)

Verplanck, Philip L.; Van Gosen, Bradley S.

2011-01-01

The rare earth elements are not as rare in nature as their name implies, but economic deposits with these elements are not common and few deposits have been large producers. In the past 25 years, demand for rare earth elements has increased dramatically because of their wide and diverse use in high-technology applications. Yet, presently the global production and supply of rare earth elements come from only a few sources. China produces more than 95 percent of the world's supply of rare earth elements. Because of China's decision to restrict exports of these elements, the price of rare earth elements has increased and industrial countries are concerned about supply shortages. As a result, understanding the distribution and origin of rare earth elements deposits, and identifying and quantifying our nation's rare earth elements resources have become priorities. Carbonatite and alkaline intrusive complexes, as well as their weathering products, are the primary sources of rare earth elements. The general mineral deposit model summarized here is part of an effort by the U.S. Geological Survey's Mineral Resources Program to update existing models and develop new descriptive mineral deposit models to supplement previously published models for use in mineral-resource and mineral-environmental assessments. Carbonatite and alkaline intrusion-related REE deposits are discussed together because of their spatial association, common enrichment in incompatible elements, and similarities in genesis. A wide variety of commodities have been exploited from carbonatites and alkaline igneous rocks, such as rare earth elements, niobium, phosphate, titanium, vermiculite, barite, fluorite, copper, calcite, and zirconium. Other enrichments include manganese, strontium, tantalum, thorium, vanadium, and uranium.

An empirical model for the melt viscosity of polymer blends

International Nuclear Information System (INIS)

Dobrescu, V.

1981-01-01

On the basis of experimental data for blends of polyethylene with different polymers an empirical equation is proposed to describe the dependence of melt viscosity of blends on component viscosities and composition. The model ensures the continuity of viscosity vs. composition curves throughout the whole composition range, the possibility of obtaining extremum values higher or lower than the viscosities of components, allows the calculation of flow curves of blends from the flow curves of components and their volume fractions. (orig.)

Finite element coiled cochlea model

Science.gov (United States)

Isailovic, Velibor; Nikolic, Milica; Milosevic, Zarko; Saveljic, Igor; Nikolic, Dalibor; Radovic, Milos; Filipović, Nenad

2015-12-01

Cochlea is important part of the hearing system, and thanks to special structure converts external sound waves into neural impulses which go to the brain. Shape of the cochlea is like snail, so geometry of the cochlea model is complex. The simplified cochlea coiled model was developed using finite element method inside SIFEM FP7 project. Software application is created on the way that user can prescribe set of the parameters for spiral cochlea, as well as material properties and boundary conditions to the model. Several mathematical models were tested. The acoustic wave equation for describing fluid in the cochlea chambers - scala vestibuli and scala timpani, and Newtonian dynamics for describing vibrations of the basilar membrane are used. The mechanical behavior of the coiled cochlea was analyzed and the third chamber, scala media, was not modeled because it does not have a significant impact on the mechanical vibrations of the basilar membrane. The obtained results are in good agreement with experimental measurements. Future work is needed for more realistic geometry model. Coiled model of the cochlea was created and results are compared with initial simplified coiled model of the cochlea.

Mathematical model of fructan biosynthesis and polymer length distribution in plants

DEFF Research Database (Denmark)

Rasmussen, Gitte Susanne; Thornley, John H. M.; Parsons, Anthony J.

2013-01-01

polymers. This is run until a steady state is achieved for which a polymer distribution is predicted. It is shown how qualitatively different distributions can be obtained.Key Results It is demonstrated how a set of experimental results on polymer distribution can by simulated by a simple parameter...

Modelling of the charge carrier mobility in disordered linear polymer materials

Czech Academy of Sciences Publication Activity Database

Toman, Petr; Menšík, Miroslav; Bartkowiak, W.; Pfleger, Jiří

2017-01-01

Roč. 19, č. 11 (2017), s. 7760-7771 ISSN 1463-9076 R&D Projects: GA ČR(CZ) GA15-05095S Grant - others:AV ČR(CZ) M200501204 Program:M Institutional support: RVO:61389013 Keywords : charge carrier mobility * conjugated polymer * charge transport modelling Subject RIV: BM - Solid Matter Physics ; Magnetism OBOR OECD: Condensed matter physics (including formerly solid state physics, supercond.) Impact factor: 4.123, year: 2016

Fuel element transfer cask modelling using MCNP technique

International Nuclear Information System (INIS)

Rosli Darmawan

2009-01-01

Full text: After operating for more than 25 years, some of the Reaktor TRIGA PUSPATI (RTP) fuel elements would have been depleted. A few addition and fuel reconfiguration exercises have to be conducted in order to maintain RTP capacity. Presently, RTP spent fuels are stored at the storage area inside RTP tank. The need to transfer the fuel element outside of RTP tank may be prevalence in the near future. The preparation shall be started from now. A fuel element transfer cask has been designed according to the recommendation by the fuel manufacturer and experience of other countries. A modelling using MCNP code has been conducted to analyse the design. The result shows that the design of transfer cask fuel element is safe for handling outside the RTP tank according to recent regulatory requirement. (author)

Fuel Element Transfer Cask Modelling Using MCNP Technique

International Nuclear Information System (INIS)

Darmawan, Rosli; Topah, Budiman Naim

2010-01-01

After operating for more than 25 years, some of the Reaktor TRIGA Puspati (RTP) fuel elements would have been depleted. A few addition and fuel reconfiguration exercises have to be conducted in order to maintain RTP capacity. Presently, RTP spent fuels are stored at the storage area inside RTP tank. The need to transfer the fuel element outside of RTP tank may be prevalence in the near future. The preparation shall be started from now. A fuel element transfer cask has been designed according to the recommendation by the fuel manufacturer and experience of other countries. A modelling using MCNP code has been conducted to analyse the design. The result shows that the design of transfer cask fuel element is safe for handling outside the RTP tank according to recent regulatory requirement.

FINITE ELEMENT MODELING OF THIN CIRCULAR SANDWICH PLATES DEFLECTION

Directory of Open Access Journals (Sweden)

K. S. Kurachka

2014-01-01

Full Text Available A mathematical model of a thin circular sandwich plate being under the vertical load is proposed. The model employs the finite element method and takes advantage of an axisymmetric finite element that leads to the small dimension of the resulting stiffness matrix and sufficient accuracy for practical calculations. The analytical expressions for computing local stiffness matrices are found, which can significantly speed up the process of forming the global stiffness matrix and increase the accuracy of calculations. A software is under development and verification. The discrepancy between the results of the mathematical model and those of analytical formulas for homogeneous thin circularsandwich plates does not exceed 7%.

Possible stretched exponential parametrization for humidity absorption in polymers.

Science.gov (United States)

Hacinliyan, A; Skarlatos, Y; Sahin, G; Atak, K; Aybar, O O

2009-04-01

Polymer thin films have irregular transient current characteristics under constant voltage. In hydrophilic and hydrophobic polymers, the irregularity is also known to depend on the humidity absorbed by the polymer sample. Different stretched exponential models are studied and it is shown that the absorption of humidity as a function of time can be adequately modelled by a class of these stretched exponential absorption models.

Transport and dispersion of pollutants in surface impoundments: a finite element model

International Nuclear Information System (INIS)

Yeh, G.T.

1980-07-01

A surface impoundment model in finite element (SIMFE) is presented to enable the simulation of flow circulations and pollutant transport and dispersion in natural or artificial lakes, reservoirs or ponds with any number of islands. This surface impoundment model consists of two sub-models: hydrodynamic and pollutant transport models. Both submodels are simulated by the finite element method. While the hydrodynamic model is solved by the standard Galerkin finite element scheme, the pollutant transport model can be solved by any of the twelve optional finite element schemes built in the program. Theoretical approximations and the numerical algorithm of SIMFE are described. Detail instruction of the application are given and listing of FORTRAN IV source program are provided. Two sample problems are given. One is for an idealized system with a known solution to show the accuracy and partial validation of the models. The other is applied to Prairie Island for a set of hypothetical input data, typifying a class of problems to which SIMFE may be applied

Transport and dispersion of pollutants in surface impoundments: a finite element model

Energy Technology Data Exchange (ETDEWEB)

Yeh, G.T.

1980-07-01

A surface impoundment model in finite element (SIMFE) is presented to enable the simulation of flow circulations and pollutant transport and dispersion in natural or artificial lakes, reservoirs or ponds with any number of islands. This surface impoundment model consists of two sub-models: hydrodynamic and pollutant transport models. Both submodels are simulated by the finite element method. While the hydrodynamic model is solved by the standard Galerkin finite element scheme, the pollutant transport model can be solved by any of the twelve optional finite element schemes built in the program. Theoretical approximations and the numerical algorithm of SIMFE are described. Detail instruction of the application are given and listing of FORTRAN IV source program are provided. Two sample problems are given. One is for an idealized system with a known solution to show the accuracy and partial validation of the models. The other is applied to Prairie Island for a set of hypothetical input data, typifying a class of problems to which SIMFE may be applied.

Diffusion in inhomogeneous polymer membranes

Science.gov (United States)

Kasargod, Sameer S.; Adib, Farhad; Neogi, P.

1995-10-01

The dual mode sorption solubility isotherms assume, and in instances Zimm-Lundberg analysis of the solubilities show, that glassy polymers are heterogeneous and that the distribution of the solute in the polymer is also inhomogeneous. Under some conditions, the heterogeneities cannot be represented as holes. A mathematical model describing diffusion in inhomogeneous polymer membranes is presented using Cahn and Hilliard's gradient theory. The fractional mass uptake is found to be proportional to the fourth root of time rather than the square root, predicted by Fickian diffusion. This type of diffusion is classified as pseudo-Fickian. The model is compared with one experimental result available. A negative value of the persistence factor is obtained and the results are interpreted.

Finite element modelling and updating of friction stir welding (FSW joint for vibration analysis

Directory of Open Access Journals (Sweden)

Zahari Siti Norazila

2017-01-01

Full Text Available Friction stir welding of aluminium alloys widely used in automotive and aerospace application due to its advanced and lightweight properties. The behaviour of FSW joints plays a significant role in the dynamic characteristic of the structure due to its complexities and uncertainties therefore the representation of an accurate finite element model of these joints become a research issue. In this paper, various finite elements (FE modelling technique for prediction of dynamic properties of sheet metal jointed by friction stir welding will be presented. Firstly, nine set of flat plate with different series of aluminium alloy; AA7075 and AA6061 joined by FSW are used. Nine set of specimen was fabricated using various types of welding parameters. In order to find the most optimum set of FSW plate, the finite element model using equivalence technique was developed and the model validated using experimental modal analysis (EMA on nine set of specimen and finite element analysis (FEA. Three types of modelling were engaged in this study; rigid body element Type 2 (RBE2, bar element (CBAR and spot weld element connector (CWELD. CBAR element was chosen to represent weld model for FSW joints due to its accurate prediction of mode shapes and contains an updating parameter for weld modelling compare to other weld modelling. Model updating was performed to improve correlation between EMA and FEA and before proceeds to updating, sensitivity analysis was done to select the most sensitive updating parameter. After perform model updating, total error of the natural frequencies for CBAR model is improved significantly. Therefore, CBAR element was selected as the most reliable element in FE to represent FSW weld joint.

Local Refinement of the Super Element Model of Oil Reservoir

Directory of Open Access Journals (Sweden)

A.B. Mazo

2017-12-01

Full Text Available In this paper, we propose a two-stage method for petroleum reservoir simulation. The method uses two models with different degrees of detailing to describe hydrodynamic processes of different space-time scales. At the first stage, the global dynamics of the energy state of the deposit and reserves is modeled (characteristic scale of such changes is km / year. The two-phase flow equations in the model of global dynamics operate with smooth averaged pressure and saturation fields, and they are solved numerically on a large computational grid of super-elements with a characteristic cell size of 200-500 m. The tensor coefficients of the super-element model are calculated using special procedures of upscaling of absolute and relative phase permeabilities. At the second stage, a local refinement of the super-element model is constructed for calculating small-scale processes (with a scale of m / day, which take place, for example, during various geological and technical measures aimed at increasing the oil recovery of a reservoir. Then we solve the two-phase flow problem in the selected area of the measure exposure on a detailed three-dimensional grid, which resolves the geological structure of the reservoir, and with a time step sufficient for describing fast-flowing processes. The initial and boundary conditions of the local problem are formulated on the basis of the super-element solution. This approach allows us to reduce the computational costs in order to solve the problems of designing and monitoring the oil reservoir. To demonstrate the proposed approach, we give an example of the two-stage modeling of the development of a layered reservoir with a local refinement of the model during the isolation of a water-saturated high-permeability interlayer. We show a good compliance between the locally refined solution of the super-element model in the area of measure exposure and the results of numerical modeling of the whole history of reservoir

Business model elements impacting cloud computing adoption

DEFF Research Database (Denmark)

Bogataj, Kristina; Pucihar, Andreja; Sudzina, Frantisek

The paper presents a proposed research framework for identification of business model elements impacting Cloud Computing Adoption. We provide a definition of main Cloud Computing characteristics, discuss previous findings on factors impacting Cloud Computing Adoption, and investigate technology a...

Polymer nanocomposites: polymer and particle dynamics

KAUST Repository

Kim, Daniel

2012-01-01

Polymer nanocomposites containing nanoparticles smaller than the random coil size of their host polymer chains are known to exhibit unique properties, such as lower viscosity and glass transition temperature relative to the neat polymer melt. It has been hypothesized that these unusual properties result from fast diffusion of the nanostructures in the host polymer, which facilitates polymer chain relaxation by constraint release and other processes. In this study, the effects of addition of sterically stabilized inorganic nanoparticles to entangled cis-1,4-polyisoprene and polydimethylsiloxane on the overall rheology of nanocomposites are discussed. In addition, insights about the relaxation of the host polymer chains and transport properties of nanoparticles in entangled polymer nanocomposites are presented. The nanoparticles are found to act as effective plasticizers for their entangled linear hosts, and below a critical, chemistry and molecular-weight dependent particle volume fraction, lead to reduced viscosity, glass transition temperature, number of entanglements, and polymer relaxation time. We also find that the particle motions in the polymer host are hyperdiffusive and at the nanoparticle length scale, the polymer host acts like a simple, ideal fluid and the composites\\' viscosity rises with increasing particle concentration. © 2012 The Royal Society of Chemistry.

On the relationship between two popular lattice models for polymer melts

Science.gov (United States)

Subramanian, Gopinath; Shanbhag, Sachin

2008-10-01

A mapping between two well known lattice bond-fluctuation models for polymers [I. Carmesin and K. Kremer, Macromolecules 21, 2819 (1988); J. S. Shaffer, J. Chem. Phys. 101, 4205 (1994)] is investigated by performing primitive path analysis to identify the average number of monomers per entanglement. Simulations conducted using both models, and previously published data are compared in an attempt to establish relationships between molecular weight, lengthscale, and timescale. Using these relationships, an examination of the self-diffusion coefficient yields excellent agreement not only between the two models, but also with experimental data on polystyrene, polybutadiene, and polydimethylsiloxane. However, it is shown that even with the limited set of criteria examined in this paper, a true mapping between these two models is elusive. Nevertheless, a practical guide to convert between models is provided.

Finite element modelling of fibre-reinforced brittle materials

NARCIS (Netherlands)

Kullaa, J.

1997-01-01

The tensile constitutive behaviour of fibre-reinforced brittle materials can be extended to two or three dimensions by using the finite element method with crack models. The three approaches in this study include the smeared and discrete crack concepts and a multi-surface plasticity model. The

Preliminary study to characterize plastic polymers using elemental analyser/isotope ratio mass spectrometry (EA/IRMS).

Science.gov (United States)

Berto, Daniela; Rampazzo, Federico; Gion, Claudia; Noventa, Seta; Ronchi, Francesca; Traldi, Umberto; Giorgi, Giordano; Cicero, Anna Maria; Giovanardi, Otello

2017-06-01

Plastic waste is a growing global environmental problem, particularly in the marine ecosystems, in consideration of its persistence. The monitoring of the plastic waste has become a global issue, as reported by several surveillance guidelines proposed by Regional Sea Conventions (OSPAR, UNEP) and appointed by the EU Marine Strategy Framework Directive. Policy responses to plastic waste vary at many levels, ranging from beach clean-up to bans on the commercialization of plastic bags and to Regional Plans for waste management and recycling. Moreover, in recent years, the production of plant-derived biodegradable plastic polymers has assumed increasing importance. This study reports the first preliminary characterization of carbon stable isotopes (δ 13 C) of different plastic polymers (petroleum- and plant-derived) in order to increase the dataset of isotopic values as a tool for further investigation in different fields of polymers research as well as in the marine environment surveillance. The δ 13 C values determined in different packaging for food uses reflect the plant origin of "BIO" materials, whereas the recycled plastic materials displayed a δ 13 C signatures between plant- and petroleum-derived polymers source. In a preliminary estimation, the different colours of plastic did not affect the variability of δ 13 C values, whereas the abiotic and biotic degradation processes that occurred in the plastic materials collected on beaches and in seawater, showed less negative δ 13 C values. A preliminary experimental field test confirmed these results. The advantages offered by isotope ratio mass spectrometry with respect to other analytical methods used to characterize the composition of plastic polymers are: high sensitivity, small amount of material required, rapidity of analysis, low cost and no limitation in black/dark samples compared with spectroscopic analysis. Copyright © 2017 Elsevier Ltd. All rights reserved.

Selective Template Wetting Routes to Hierarchical Polymer Films: Polymer Nanotubes from Phase-Separated Films via Solvent Annealing.

Science.gov (United States)

Ko, Hao-Wen; Cheng, Ming-Hsiang; Chi, Mu-Huan; Chang, Chun-Wei; Chen, Jiun-Tai

2016-03-01

We demonstrate a novel wetting method to prepare hierarchical polymer films with polymer nanotubes on selective regions. This strategy is based on the selective wetting abilities of polymer chains, annealed in different solvent vapors, into the nanopores of porous templates. Phase-separated films of polystyrene (PS) and poly(methyl methacrylate) (PMMA), two commonly used polymers, are prepared as a model system. After anodic aluminum oxide (AAO) templates are placed on the films, the samples are annealed in vapors of acetic acid, in which the PMMA chains are swollen and wet the nanopores of the AAO templates selectively. As a result, hierarchical polymer films containing PMMA nanotubes can be obtained after the AAO templates are removed. The distribution of the PMMA nanotubes of the hierarchical polymer films can also be controlled by changing the compositions of the polymer blends. This work not only presents a novel method to fabricate hierarchical polymer films with polymer nanotubes on selective regions, but also gives a deeper understanding in the selective wetting ability of polymer chains in solvent vapors.

Property-porosity relationships for polymer-impregnated superconducting ceramic composite

International Nuclear Information System (INIS)

Salib, S.; Vipulanandan, C.

1990-01-01

A thermoplastic polymer, poly(methyl methacrylate) (PMMA), was used to improve the flexural properties of the high-temperature superconducting ceramic (YBa 2 Cu 3 O 7-δ ). Ceramic specimens with different porosities were prepared by dry compacting 12.5-mm-diameter disk specimens at various uniaxial pressures. Density-pressure relationships have been developed for before- and after-sintering conditions. The PMMA polymer was impregnated into the porous ceramic at room temperature. The mechanical properties were evaluated by concentrically loading simply supported disk specimens. The load-displacement responses were analyzed using the finite-element method. Impregnation of PMMA polymer at room temperature increased the flexural strength and modulus of the superconducting ceramic without affecting its electrical properties. The flexural properties depended on the porosity of the ceramics, and, hence, linear and nonlinear property-porosity relationships have been used to characterize the behavior of superconducting ceramic with an without the polymer

A heat mathematical model of polymer composite cylinder during microwave treatment

Directory of Open Access Journals (Sweden)

S. V. Reznik

2014-01-01

Full Text Available Traditional technologies of producing epoxy based polymer composite materials (PCM require a long-term and energy consuming thermal processing. Microwave heating could be used as an alternative technology for heating work pieces made of PCM; this would allow to reduce treatment time and energy consumption significantly. A mathematical model of temperature distribution inside a cylindrical composite system during microwave treatment was investigated in this paper. The model includes a hollow PCM cylinder made of an epoxy binder and carbon fibers and a solid cylindrical mandrel. Theoretical and experimental results on the temperature state of the system were analyzed and discussed.

Biomechanical Evaluations of Hip Fracture Using Finite Element Model that Models Individual Differences of Femur