Modeling Nonequilibrium Reactive Systems with REACTER
Explore the source record for details and available documents.
machine learning, polymer simulations, molecular d↗
SEARCH · Search NASA
Results for “polymer simulations”
Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.
Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.
[Using Molecular Simulations to Understand Complex Nanoscale Dynamic Phenomena in Polymer Solutions]
The first half of the project concentrated on molecular simulation studies of the translocation of model molecules for single-stranded DNA through a nanosized pore. This has resulted in the publication, Translocation of a polymer chain across a nanopore: A Brownian dynamics simulation study, by Pu Tian and Grant D. Smith, JOURNAL OF CHEMICAL PHYSICS VOLUME 119, NUMBER 21 1 DECEMBER 2003, which is attached to this report. In this work we carried out Brownian dynamics simulation studies of the translocation of single polymer chains across a nanosized pore under the driving of an applied field (chemical potential gradient) designed to mimic an electrostatic field. The translocation process can be either dominated by the entropic barrier resulted from restricted motion of flexible polymer chains or by applied forces (or chemical gradient). We focused on the latter case in our studies. Calculation of radius of gyration of the translocating chain at the two opposite sides of the wall shows that the polymer chains are not in equilibrium during the translocation process. Despite this fact, our results show that the one-dimensional diffusion and the nucleation model provide an excellent description of the dependence of average translocation time on the chemical potential gradients, the polymer chain length and the solvent viscosity. In good agreement with experimental results and theoretical predictions, the translocation time distribution of our simple model shows strong non-Gaussian characteristics. It is observed that even for this simple tube-like pore geometry, more than one peak of translocation time distribution can be generated for proper pore diameter and applied field strengths. Both repulsive Weeks-Chandler-Anderson and attractive Lennard-Jones polymer-nanopore interaction were studied. Attraction facilitates the translocation process by shortening the total translocation time and dramatically improve the capturing of polymer chain. The width of the translocation time distribution was found to decrease with increasing temperature, increasing field strength, and decreasing pore diameter.
Smith, Grant↗
The Work of Mechanical Degradation in Elongating Polymer Melts
Molecular dynamics simulations are used to study the mechanical degradation of well-entangled polymer melts during uniaxial extensional flow. Simulations measure the transient rise in extensional stresses and relate them to the molecular alignment and scission of chain backbones. Intermolecular entanglements couple chain scission in space and time, making degradation sensitive to deformation history and strain rate in ways not displayed by dilute polymer solutions. The rate of chain scission is nonmonotonic and peaks at strains corresponding to the maximum extensibility of entanglement segments but prior to the full extension of chain backbones. We measure a specific work per scission event w* and decompose it into separate contributions associated with chain alignment, chemical bond breaking, and scission-induced plasticity. We find chain scission in melts requires activating plastic dissipation that is multiple orders of magnitude larger than the chemical work required to break a covalent backbone bond. Our findings underscore the critical need to consider bulk polymer mechanics and rheology in designing efficient mechanical degradation and mechanochemical processes.
36 MATERIALS SCIENCE↗
Translocation of a Polymer Chain across a Nanopore: A Brownian Dynamics Simulation Study
We carried out Brownian dynamics simulation studies of the translocation of single polymer chains across a nanosized pore under the driving of an applied field (chemical potential gradient). The translocation process can be either dominated by the entropic barrier resulted from restricted motion of flexible polymer chains or by applied forces (or chemical gradient across the wall), we focused on the latter case in our studies. Calculation of radius of gyrations at the two opposite sides of the wall shows that the polymer chains are not in equilibrium during the translocation process. Despite this fact, our results show that the one-dimensional diffusion and the nucleation model provide an excellent description of the dependence of average translocation time on the chemical potential gradients, the polymer chain length and the solvent viscosity. In good agreement with experimental results and theoretical predictions, the translocation time distribution of our simple model shows strong non-Gaussian characteristics. It is observed that even for this simple tubelike pore geometry, more than one peak of translocation time distribution can be generated for proper pore diameter and applied field strengths. Both repulsive Weeks-Chandler-Anderson and attractive Lennard-Jones polymer-nanopore interaction were studied, attraction facilitates the translocation process by shortening the total translocation time and dramatically improve the capturing of polymer chain. The width of the translocation time distribution was found to decrease with increasing temperature, increasing field strength, and decreasing pore diameter.
Tian, Pu↗
Probabilistic simulation of long term behavior in polymer matrix composites
A methodology to compute cumulative probability distribution functions (CDF) of fatigue life for different ratios, r of applied stress to the laminate strength based on first ply failure criteria has been developed and demonstrated. Degradation effects due to long term environmental exposure and mechanical cyclic loads are considered in the simulation process. A unified time-stress dependent multi-factor interaction equation model developed at NASA Lewis Research Center has been used to account for the degradation/aging of material properties due to cyclic loads. Fast probability integration method is used to perform probabilistic simulation of uncertainties. Sensitivity of fatigue life reliability to uncertainties in the primitive random variables are computed and their significance in the reliability based design for maximum life is discussed. The results show that the graphite/epoxy (0/+45/90) deg laminate with ply thickness 0.125 in. has 500,000 cycles life for applied stress to laminate strength ratio of 0.6 and a reliability of 0.999. Also, the fatigue life reliability has been found to be most sensitive to the ply thickness and matrix tensile strength. Tighter quality controls must therefore be enforced on ply thickness and matrix strength in order to achieve high reliability of the structure.
Shah, A. R.↗
Chromatin structures from integrated AI and polymer physics model
The physical organization of the genome in three-dimensional space regulates many biological processes, including gene expression and cell differentiation. Three-dimensional characterization of genome structure is critical to understanding these biological processes. Direct experimental measurements of genome structure are challenging; computational models of chromatin structure are therefore necessary. We develop an approach that combines a particle-based chromatin polymer model, molecular simulation, and machine learning to efficiently and accurately estimate chromatin structure fromindirectmeasures of genome structure. More specifically, we introduce a new approach where the interaction parameters of the polymer model are extracted from experimental Hi-C data using a graph neural network (GNN). We train the GNN on simulated data from the underlying polymer model, avoiding the need for large quantities of experimental data. The resulting approach accurately estimates chromatin structures across all chromosomes and across several experimental cell lines despite being trained almost exclusively on simulated data. The proposed approach can be viewed as a general framework for combining physical modeling with machine learning, and it could be extended to integrate additional biological data modalities. Ultimately, we achieve accurate and high-throughput estimations of chromatin structure from Hi-C data, which will be necessary as experimental methodologies, such as single-cell Hi-C, improve.
Biochemistry & Molecular Biology↗
Multiscale Computer Simulation of Tensile and Compressive Strain in Polymer- Coated Silica Aerogels
While the low thermal conductivities of silica aerogels have made them of interest to the aerospace community as lightweight thermal insulation, the application of conformal polymer coatings to these gels increases their strength significantly, making them potentially useful as structural materials as well. In this work we perform multiscale computer simulations to investigate the tensile and compressive strain behavior of silica and polymer-coated silica aerogels. Aerogels are made up of clusters of interconnected particles of amorphous silica of less than bulk density. We simulate gel nanostructure using a Diffusion Limited Cluster Aggregation (DLCA) procedure, which produces aggregates that exhibit fractal dimensions similar to those observed in real aerogels. We have previously found that model gels obtained via DLCA exhibited stress-strain curves characteristic of the experimentally observed brittle failure. However, the strain energetics near the expected point of failure were not consistent with such failure. This shortcoming may be due to the fact that the DLCA process produces model gels that are lacking in closed-loop substructures, compared with real gels. Our model gels therefore contain an excess of dangling strands, which tend to unravel under tensile strain, producing non-brittle failure. To address this problem, we have incorporated a modification to the DLCA algorithm that specifically produces closed loops in the model gels. We obtain the strain energetics of interparticle connections via atomistic molecular statics, and abstract the collective energy of the atomic bonds into a Morse potential scaled to describe gel particle interactions. Polymer coatings are similarly described. We apply repeated small uniaxial strains to DLCA clusters, and allow relaxation of the center eighty percent of the cluster between strains. The simulations produce energetics and stress-strain curves for looped and nonlooped clusters, for a variety of densities and interaction parameters.
Good, Brian↗
Bottom-up Multiscale Simulation of Nonlinear Rheology for Entangled Polymer Melts: Using Atactic Polystyrene as An Example
Not Available
Liang, Heyi [Pritzker School of Molecular Engineer↗
Investigations on gel forming media use in low gravity bioseparations research
Research on gelling media and conditions suitable for the preservation of the spatial configuration of cell suspensions and macromolecular solutions after separation in free fluid during low gravity experiments is presented. The examples studied included free electrophoresis of cells in a cylindrical column and two-phase aqueous polymer separation. Microgravity electrophoresis experiments were simulated by separating model cell types (animal or human) in a vertical density gradient containing low-conductivity buffer, 1.7-6.5 percent Ficoll, 6.8-5.0 percent sucrose, and 1 percent SeaPrep low-melting temperature agarose. Upon cooling, a gel formed in the column and cells could be captured at the forming locations. Two-phase extraction experiments were simulated using two-polymer solutions in which phase separation occurs in normal saline at temperatures compatible with cell viability and in which one or both phases form a gel upon cooling. Suitable polymers included commercial agaroses (1-2 percent), maltodextrin (5-7 percent), and gelatin (5-20 percent).
Todd, Paul↗
Simulation of Impact on a Ductile Polymer Plate
Explicit finite element calculations were used to visualize the deformation and temperature rise in an elastic-plastic plate impacted by a rigid projectile. Results were compared to results of experiments involving ballistic penetration of a "self-healing" thermoplastic. The calculated temperature rise agreed well with the experimental observation, but the total energy absorbed in the penetration event was underestimated in the calculation, which neglected friction.
Cremona, Rebecca L.↗
Simulated space environmental effects on some experimental high performance polymers
High performance polymers for potential space applications were evaluated under simulated space environmental conditions. Experimental resins from blends of acetylene terminated materials, poly(arylene ether)s and low color polyimides were exposed to high energy electron and ultraviolet radiation in an attempt to simulate space environmental effects. Thin films, neat resin moldings, and carbon fiber reinforced composites were exposed, and the effect on certain polymer properties were determined. Recent research involving the effects of various radiation exposures on the physical, optical, and mechanical properties of several experimental polymer systems is reviewed.
Connell, John W.↗
Facility and Methods Developed for Simulated Space Vacuum Ultraviolet Exposure Testing of Polymer Films
Vacuum ultraviolet (VUV) radiation of wavelengths between 115 and 200 nm produced by the Sun in the space environment can degrade polymer films, producing changes in their optical, mechanical, and chemical properties. These effects are particularly important for thin polymer films being considered for ultralightweight space structures, because, for most polymers, VUV radiation is absorbed in a thin surface layer. The NASA Glenn Research Center has developed facilities and methods for long-term ground testing of polymer films to evaluate space environmental VUV radiation effects. VUV exposure can also be used as part of combined or sequential simulated space environmental exposures to determine combined damaging effects with other aspects of the space environment, which include solar ultraviolet radiation, solar flare x-rays, electron and proton radiation, atomic oxygen (for low-Earth-orbit missions), and temperature effects. Because the wavelength sensitivity of VUV damage is not well known for most materials, Glenn's VUV facility uses a broad-spectrum deuterium lamp with a magnesium fluoride window that provides output between 115 and 200 nm. Deuterium lamps of this type were characterized by the National Institute of Standards and Technology and through measurements at Glenn. Spectral irradiance measurements show that from approximately 115 to 160 nm, deuterium lamp irradiance can be many times that of air mass zero solar irradiance, and as wavelength increases above approximately 160 nm, deuterium lamp irradiance decreases in comparison to the Sun. The facility is a cryopumped vacuum chamber that achieves a system pressure of approximately 5310(exp -6) torr. It contains four individual VUV-exposure compartments in vacuum, separated by water-cooled copper walls to minimize VUV radiation and any sample contamination cross interactions between compartments. Each VUV-exposure compartment contains a VUV deuterium lamp, a motor-controlled sample stage coupled with a moveable cesium iodide VUV phototube, and two thermocouples for temperature measurement. The vacuum chamber and exterior equipment is shown. Each VUV lamp is located at the top of the chamber with its projection-tube pushed through an O-ring compression fitting. The lamp assemblies are located on ports that can be isolated from the rest of the vacuum chamber, permitting maintenance or replacement of the lamps without breaking vacuum in the main chamber where the samples are located. A view of two of the four interior VUV-exposure compartments, including the moveable sample stages and detector holders is also shown. Glenn is using this facility to support testing of Next Generation Space Telescope sunshield materials that is being led by the NASA Goddard Space Flight Center and to develop an understanding of the wavelength, intensity, and temperature dependence of VUV-induced polymer degradation.
Dever, Joyce A.↗
Analysis of Carbon Nanotube Pull-out from a Polymer Matrix
Molecular dynamics (MD) simulations of carbon nanotube (NT) pull-out from a polymer matrix are carried out. As the NT pull-out develops in the simulation, variations in the displacement and velocities of the NT are monitored. The existence of a carbon-ring-based period in NT sliding during pull-out is identified. Linear trends in the NT velocity-force relation are observed and used to estimate an effective viscosity coefficient for interfacial sliding at the NT/polymer interface. As a result, the entire process of NT pull-out is characterized by an interfacial friction model that is based on a critical pull-out force, and an analog of Newton's friction law used to describe the NT/polymer interfacial sliding.
Frankland, S. J. V.↗
Application of Regolith Polymer Composite Fused Granular Fabrication Construction in Simulated Lunar Conditions
NASA’s Artemis program has the goal of creating a sustained lunar presence to provide unprecedented opportunities for scientific discovery and to ensure industry’s access to the unlimited resources and commercial potential in space. To achieve this goal, NASA must incrementally develop and expand its capabilities beyond the short lunar stays of the Apollo program to a robust continued presence with infrastructure and equipment to reduce mission risk. Kennedy Space Center’s Granular Mechanics and Regolith Operations laboratory (a.k.a. Swamp Works) has partnered with SpaceFactory and LERA Consulting Structural Engineers to develop the architectural and structural design of a robotically constructable unpressurized shelter. The shelter, called Lunar Infrastructure Asset (LINA), is designed to protect astronauts and surface assets from radiation, meteoroid impact, thermal gradients, and to withstand moonquakes. A Fused Granular Fabrication (FGF) construction process using regolith polymer composites was developed. The construction system and associated print parameters are discussed along with the environmental simulation equipment and a summary of test conditions. Test samples were printed in dirty thermal vacuum conditions (~10-3 torr, ~-200 °C,) and subscale versions of LINA were printed on a regolith simulant substrate in vacuum (~10-4 torr). Full scale LINA design optimization, simulation, and construction concept of operations are discussed.
lunar infrastructure↗
Comparison of Oxygen Gauche Effects in Poly(Oxyethylene) and Poly(ethylene terephtylene) Based on Quantum Chemistry Calculations
The so-called oxygen gauche effect in poly(oxyethylene) (POE) and its model molecules such as 1,2-dimethoxyethane (DME) and diglyme (CH3OC2H4OC2H4OCH3) is manifested in the preference for gauche C-C bond conformations over trans. This has also been observed for poly(ethylene terephthalate) (PET). Our previous quantum chemistry calculations demonstrated that the large C-C gauche population in DME is due, in part, to a low-lying tg +/- g+ conformer that exhibits a substantial 1,5 CH ... O attraction. New calculations will be described that demonstrate the accuracy of the original quantum chemistry calculations. In addition, an extension of this work to model molecules for PET will be presented. It is seen that the C-C gauche preference is much stronger in 1,2 diacetoxyethane than in DME. In addition, there exist low-lying tg +/- g+/- and g+/-g+/-g+/- conformers that exhibit 1,5 CH ... O attractions involving the carbonyl oxygens. It is expected that the -O-C-C-O- torsional properties will be quite different in these two polymers. The quantum chemistry results are used to parameterize rotational isomeric states models (RIS) and force fields for molecular dynamics simulations of these polymers.
Jaffe, Richard↗
Numerical Simulation of High Drag Reduction in a Turbulent Channel Flow with Polymer Additives
The addition of small amounts of long chain polymer molecules to wall-bounded flows can lead to dramatic drag reduction. Although this phenomenon has been known for about fifty years, the action of the polymers and its effect on turbulent structures are still unclear. Detailed experiments have characterized two distinct regimes (Warholic et al. 1999), which are referred to as low drag reduction (LDR) and high drag reduction (HDR). The first regime exhibits similar statistical trends as Newtonian flow: the log-law region of the mean velocity profile remains parallel to that of the Newtonian ow but its lower bound moves away from the wall and the upward shift of the log-region is a function of drag reduction, DR. Although streamwise fluctuations are increased and transverse ones are reduced, the shape of the rms velocity profiles is not qualitatively modified. At higher drag reductions, of the order of 40-50%, the ow enters the HDR regime for which the slope of the log-law is dramatically augmented and the Reynolds shear stress is small (Warholic et al. 1999; Ptasinski et al. 2001). The drag reduction is eventually bounded by a maximum drag reduction (MDR) (Virk & Mickley 1970) which is a function of the Reynolds number. While several experiments report mean velocity profiles very close to the empirical profile of Virk & Mickley (1970) for MDR conditions, the observations regarding the structure of turbulence can differ significantly. For instance, Warholic et al. (1999) measured a near-zero Reynolds shear stress, whereas a recent experiment (Ptasinski et al. 2001) shows evidence of non-negligible Reynolds stress in their MDR flow. To the knowledge of the authors, only the LDR regime has been documented in numerical simulations (Sureshkumar et al. 1997; Dimitropoulos et al. 1998; Min et al. 2001; Dubief & Lele 2001; Sibilla & Baron 2002). This paper discusses the simulation of polymer drag reduced channel ow at HDR using the FENE-P (Finite Elastic non-linear extensibility-Peterlin) model which was used for the first LDR simulation by Sureshkumar et al. (1997). Flow and polymer parameters are close to realistic polymer drag reducing conditions. High drag reductions are achieved by using finite differences and a robust time stepping technique. A minimal channel flow is also used as a numerical experiment to investigate the effect of the outer region turbulent structures on the overall drag at HDR. The drag reducing action of the model is finally studied through the structure of energy transfers from the polymers to the velocity components. This investigation sheds some light on the details of polymer drag reduction.
Dubief, Yves↗
Simulated Space Vacuum Ultraviolet (VUV) Exposure Testing for Polymer Films
Vacuum ultraviolet (VUV) radiation of wavelengths between 115 and 200 nm produced by the sun in the space environment can cause degradation to polymer films producing changes in optical, mechanical, and chemical properties. These effects are particularly important for thin polymer films being considered for ultra-lightweight space structures, because, for most polymers, VUV radiation is absorbed in a thin surface layer. NASA Glenn Research Center has developed facilities and methods for long-term ground testing of polymer films to evaluate space environmental VUV radiation effects. VUV exposure can also be used as part of sequential simulated space environmental exposures to determine combined damaging effects. This paper will describe the effects of VUV on polymer films and the necessity for ground testing. Testing practices used at Glenn Research Center for VUV exposure testing will be described including characterization of the VUV radiation source used, calibration procedures traceable to the National Institute of Standards and Technology (NIST), and testing techniques for VUV exposure of polymer surfaces.
Dever, Joyce A.↗
All-Atom Modeling and Simulation of Biopolymer Interface: Dual Role of Antifouling Polymer Brushes
Antifouling polymer brushes are well-known for their exceptional resistance to unwanted protein adsorption. While experimental studies have extensively characterized protein–polymer brush interactions, computational investigations remain limited, largely due to the challenges in accurately modeling and integrating these complex, multicomponent systems without resorting to oversimplification. To address this challenge, this study presents one of the most comprehensive and realistic model systems to date, comprising the substrate, grafted polymers, and proteins. Our work interprets the interactions between polymer brush and protein based on realistic modeling without simplification. In particular, this study utilizes molecular modeling and simulation of polycationic and polyzwitterionic brushes─poly(dimethylaminoethyl methacrylate) (PDMAEMA), poly(2-(N-oxide-N,N-dimethylamino)ethyl methacrylate) (PNOMA), and poly(2-(N-3-sulfopropyl-N,N-dimethylammonium)ethyl methacrylate) (PSBMA)─grafted onto α-quartz substrates via polymerization initiator linkers. The brush models were developed to closely replicate experimentally synthesized samples and to provide detailed insights into structural and dynamical changes at the molecular level during protein adsorption. Using steered molecular dynamics simulations, we show that the PSBMA brush, due to its high local density, exhibits the greatest resistance to protein insertion. Cα root-mean-square deviation and interaction pattern analyses further reveal that the PSBMA brush also induces the most significant destabilization of lysozyme, while the PDMAEMA brush enhances protein stability through ion-mediated interactions. The PNOMA brush, while requiring the lowest force for protein adsorption, induces greater protein destabilization than the PDMAEMA brush, primarily due to electrostatic repulsion caused by a short carbon spacer length. Hydration analysis reveals that both the PSBMA brush and the lysozyme interacting with it exhibit the most rapid dehydration, attributed to the brush’s high local chain density, which results in the greatest lysozyme destabilization and the highest adsorption force. These findings highlight the dual role of antifouling polymer brushes: resisting protein adsorption and modulating protein structural dynamics. In conclusion, this study provides valuable insights for the rational design of next-generation antifouling materials and offers a framework for realistic model development in complex multicomponent systems.
Adsorption↗