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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.

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At least 973 records · Page 54
All sourcesNASA NTRSDOE OSTI
NASA NTRS1992

Laboratory evaluation and application of microwave absorption properties under simulated conditions for planetary atmospheres

Radio absorptivity data for planetary atmospheres obtained from spacecraft radio occultation experiments and earth-based radio astronomical observations can be used to infer abundances of microwave absorbing atmospheric constituents in those atmospheres, as long as reliable information regarding the microwave absorbing properties of potential constituents is available. The use of theoretically derived microwave absorption properties for such atmospheric constituents, or using laboratory measurements of such properties under environmental conditions which are significantly different than those of the planetary atmosphere being studied, often leads to significant misinterpretation of available opacity data. The recognition of the need to make such laboratory measurements of simulated planetary atmospheres over a range of temperatures and pressures which correspond to the altitudes probed by both radio occultation experiments and radio astronomical observations, and over a range of frequencies which correspond to those used in both radio occultation experiments and radio astronomical observations, has led to the development of a facility at Georgia Tech which is capable of making such measurements. The goal of this investigation was to conduct such measurements and to apply the results to a wide range of planetary observations, both spacecraft and earth-based, in order to determine the identity and abundance profiles of constituents in those planetary atmospheres.

Steffes, Paul G.↗
NASA NTRS1992

Laboratory evaluation and application of microwave absorption properties under simulated conditions for planetary atmospheres

Radio absorptivity data for planetary atmospheres obtained from spacecraft radio occultation experiments and earth-based radio astronomical observations can be used to infer abundances of microwave absorbing atmospheric constituents in those atmospheres, as long as reliable information regarding the microwave absorbing properties of potential constituents is available. The use of theoretically-derived microwave absorption properties for such atmospheric constituents, or using laboratory measurements of such properties under environmental conditions which are significantly different than those of the planetary atmosphere being studied, often leads to significant misinterpretation of available opacity data. For example, laboratory measurements performed by Fahd and Steffes have shown that the opacity from gaseous SO2 under simulated Venus conditions can be well described by the Van Vleck-Weisskopf lineshape at wavelengths shortward of 2 cm, but that the opacity of wavelengths greater than 2 cm is best described by a different lineshape that was previously used in theoretical predictions. The recognition of the need to make such laboratory measurements of simulated planetary atmospheres over a range of temperatures and pressures which correspond to the altitudes probed by both radio occultation experiments and radio astronomical observations, and over a range of frequencies which correspond to those used in both radio occultation experiments and radio astronomical observations, has led to the development of a facility at Georgia Tech which is capable of making such measurements. It has been the goal of this investigation to conduct such measurements and to apply the results to a wide range of planetary observations, both spacecraft and earth-based, in order to determine the identity and abundance profiles of constituents in those planetary atmospheres.

Steffes, Paul G.↗
NASA NTRS1997

Laboratory Evaluation and Application of Microwave Absorption Properties Under Simulated Conditions for Planetary Atmospheres

Radio absorptivity data for planetary atmospheres obtained from spacecraft radio occultation experiments and earth-based radio astronomical observations can be used to infer abundances of microwave absorbing constituents in those atmospheres, as long as reliable information regarding the microwave absorbing properties of potential constituents is available. The use of theoretically-derived microwave absorption properties for such atmospheric constituents, or using laboratory measurements of such properties under environmental conditions which are significantly different than those of the planetary atmosphere being studied, often leads to significant misinterpretation of available opacity data. Laboratory measurements completed under this grant (NAGW-533), have shown that the opacity from, SO2 under simulated Venus conditions is best described by a different lineshape than was previously used in theoretical predictions. The recognition of the need to make such laboratory measurements of simulated planetary atmospheres over a range of temperatures and pressures which correspond to the altitudes probed by both radio occultation experiments and radio astronomical observations, and over a range of frequencies which correspond to those used in both radio occultation experiments and radio astronomical observations, has led to the development of a facility at Georgia Tech which is capable of making such measurements. It has been the goal of this investigation to conduct such measurements and to apply the results to a wide range of planetary observations, both spacecraft and earth-based, in order to determine the identity and abundance profiles of constituents in those planetary atmospheres.

Steffes, Paul G.↗
NASA NTRS2003

Low cost test bed tool development for validation of mission control events

The Cassini Program is one of the last large interplanetary spacecraft missions. It is a joint effort between the European Space Agency, the Italian Space Agency and NASA.The U.S. portion of the mission is managed for NASA by the Jet Propulsion Laboratory (JPL). The primary mission is to survey the complex Saturnian system and release the ESA-Huygens probe at Titan. The success of the Cassini Mission has been largely due its many simulation test beds and its rigorous test program.

Cassini ITL test tools↗
NASA NTRS2010

Titan's Interaction with Saturn's Magnetosphere as Viewed by T9 and T18 Flybys

New results are presented of Cassini's T9 flyby with complementary observations from T18. Based on Cassini Plasma Spectrometer (CAPS) and Cassini Magnetometer (MAG) data, compositional evidence shows the upstream flow for both T9 and T18 is composed of light ions (H(+) and H2(+), with external pressures 30 times lower than that for the earlier TA flyby where heavy ions dominated the magnetospheric plasma. When describing the plasma heating and sputtering of Titan's atmosphere, T9 and T18 can be considered interactions of low magnetospheric energy input. Perpendicular temperature over parallel temperature anisotropy varied between 1 and 3 for upstream flow. The upstream flow is perpendicular to B, indicative of local picked up ions from Titan"s H and H2 coronae extending to Titan's Hill sphere radius. Beyond this distance the corona form a neutral torus that surrounds Saturn. The T9 flyby unexpectedly resulted in observation of two "wake" crossings referred to as Events 1 and 2. Event 2 was evidently caused by draped magnetosphere field lines which are scavenging pickup ions from Titan's induced magnetopause boundary with outward flux 3.0e6 ions/cm2/s. The composition of this out flow is dominated by H2(+) and H(+) ions. Ionospheric flow away from Titan with ion flux 1.2e7 ion/cm2 /s is observed for Event 1. In between Events 1 and 2 are high energy field aligned flows of magnetosphere protons. T18 observations are much closer to Titan than T9, allowing one to probe this type of interaction down to altitudes 950 km. Comparisons with previously reported hybrid simulations are made.

Sittler, Edward↗
NASA NTRS2009

Saturn's Magnetospheric Interaction with Titan as Defined by Cassini Encounters T9 and T18: New Results

We present new results of Cassini s T9 flyby with complementary observations from T18. Based on Cassini plasma spectrometer (CAPS) and Cassini magnetometer (MAG), compositional evidence shows the upstream flow for both T9 and T18 appears composed of light ions (H+ and H2+), with external pressures approx.30 times lower than that for the earlier TA flyby where heavy ions dominated the magnetospheric plasma. When describing the plasma heating and sputtering of Titan s atmosphere, T9 and T18 can be considered interactions of low magnetospheric energy input. On the other hand, T5, when heavy ion fluxes are observed to be higher than typical (i.e., TA), represents the limiting case of high magnetospheric energy input to Titan s upper atmosphere. Beyond this distance the corona forms a neutral torus that surrounds Saturn. The T9 flyby unexpectedly resulted in observation of two wake crossings referred to as Events 1 and 2. Event 2 was evidently caused by draped magnetosphere field lines, which are scavenging pickup ions from Titan s induced magnetopause boundary with outward flux approx.2 x 10(exp 6) ions/sq cm/s. The composition of this out flow is dominated by H2+ and H+ ions. Ionospheric flow away from Titan with ion flux approx7 x 10(exp 6) ion/sq cm/s is observed for Event 1. In between Events 1 and 2 are high energy field aligned flows of magnetosphere protons that may have been accelerated by the convective electric field across Titan s topside ionosphere. T18 observations are much closer to Titan than T9, allowing one to probe this type of interaction down to altitudes approx.950 km. Comparisons with previously reported hybrid simulations are made.

Sittler, E. C., Jr.↗
NASA NTRSDate not supplied

Microbial Mutualism in (Modeled) Microgravity: Measuring the Effects of A Spaceflight-Like Fluid Environment on Cross-Feeding Communities

Microorganisms grow differently in spaceflight than they do on Earth. While numerous factors likely contribute, one ubiquitous feature of the space environment is altered gravity - but because microbes are generally considered too small to detect gravity directly, they likely experience the effects of gravity via changes in their fluid environment, primarily a reduction in convective mixing. This theory is supported by evidence that individual microbial strains experience starvation and acid stress in microgravity. If it is true, then microgravity would also have measurable effects on microbes in mixed communities, because many interspecies interactions involve the exchange of soluble metabolites through their medium (cross-feeding). Specifically, cooperative cross-feeding communities would grow more slowly in microgravity, and this effect should be reproducible in ground-based rotational culture systems (rotating wall vessels, RWVs) designed to simulate the quiescent environment of microgravity. Here we present preliminary results of our efforts to test this hypothesis using using a model system of Eschericia coli and Salmonella enterica that grow only when they can exchange methionine and acetate through the medium. We report on the development of a novel laboratory system that allows us measure growth rates and species ratios in real-time using fluorescence spectrometry as the organisms grow in RWVs. We are able to track growth rates of individual species and the co-culture continuously with high temporal resolution for several hours, a substantial improvement over prior RWV systems that require destructive sampling. We vary the fidelity of the microgravity simulation by varying the rotation rate, and find that rotation rate affects growth rates of the community more than that of individual strains, consistent with the claim that RWVs can simulate a microgravity-like quiescent environment. While more work needs to be done to probe the mechanisms of this effect, we hope that our system will ultimately allow us to generate quantitative predictions about the effects of spaceflight on organisms that are tiny but essential to sustaining long-term human space exploration.

microgravity↗
NASA NTRS1989

Noise of a model counterrotation propeller with simulated fuselage and support pylon at takeoff/approach conditions

Two modern high-speed advanced counterrotation propellers, F7/A7 and F7/A3 were tested in the NASA Lewis Research Centers's 9- by 15-foot Anechoic Wind Tunnel at simulated takeoff/approach conditions of 0.2 Mach number. Both rotors were of similar diameter on the F7/A7 propeller, while the aft rotor diameter of the F7/A3 propeller was 85 percent of the forward propeller to reduce tip vortex-aft rotor interaction. The two propellers were designed for similar performance. The propellers were tested in both the clean configuration, and installed configuration consisting of a simulated upstream nacelle support pylon and fuselage section. Acoustic measurements were made with an axially translating microphone probe, and with a polar microphone probe which was fixed to the propeller nacelle and could make both sideline and circumferential acoustic surveys. Aerodynamic measurements were also made to establish propeller operating conditions. The propellers were run at blade setting angles (fron angle/rear angle) of 41.1/39.4 deg for the F7/A7 propeller, and 41.1/46.4 deg for the F7/A3 propeller. The forward rotors were tested over a range of tip speeds from 165 to 259 m/sec (540 to 850 ft/sec), and both propellers were tested at the maximum rotor-rotor spacing, based on pitch change axis separation, of 14.99 cm (5.90 in.). The data presented in this paper are for 0 deg propeller axis angle of attack. Results are presented for the baseline, pylon-alone, and strut + fuselage configurations. The presence of the simulated fuselage resulted in higher rotor-alone tone levels in a direction normal to the advancing propeller blade near the fuselage. A corresponding rotor-alone tone reduction was often observed 180 deg circumferentially from this region of increased noise. A significant rotor-alone increase for both rotors was observed diametrically opposite the fuselage. In some cases, interaction tone levels were likewise affected by the simulated installation.

Woodward, Richard P.↗
NASA NTRS1989

Noise of a model counterrotation propeller with simulated fuselage and support pylon at takeoff/approach conditions

Two modern high-speed advanced counterrotation propellers, F7/A7 and F7/A3 were tested in the NASA Lewis Research Centers's 9- by 15-foot Anechoic Wind Tunnel at simulated takeoff/approach conditions of 0.2 Mach number. Both rotors were of similar diameter on the F7/A7 propeller, while the aft rotor diameter of the F7/A3 propeller was 85 percent of the forward propeller to reduce tip vortex-aft rotor interaction. The two propellers were designed for similar performance. The propellers were tested in both the clean configuration, and installed configuration consisting of a simulated upstream nacelle support pylon and fuselage section. Acoustic measurements were made with an axially translating microphone probe, and with a polar microphone probe which was fixed to the propeller nacelle and could make both sideline and circumferential acoustic surveys. Aerodynamic measurements were also made to establish propeller operating conditions. The propellers were run at blade setting angles (front angle/rear angle) of 41.1/39.4 deg for the F7/A7 propeller, and 41.1/46.4 deg for the F7/A3 propeller. The forward rotors were tested over a range of tip speeds from 165 to 259 m/sec (540 to 850 ft/sec), and both propellers were tested at the maximum rotor-rotor spacing, based on pitch change axis separation, of 14.99 cm (5.90 in.). The data presented in this paper are for 0 deg propeller axis angle of attack. Results are presented for the baseline, pylon-alone, and strut + fuselage configurations. The presence of the simulated fuselage resulted in higher rotor-alone tone levels in a direction normal to the advancing propeller blade near the fuselage. A corresponding rotor-alone tone reduction was often observed 180 deg circumferentially from this region of increased noise. A significant rotor-alone increase for both rotors was observed diametrically opposite the fuselage. In some cases, interaction tone levels were likewise affected by the simulated installation.

Woodward, Richard P.↗
NASA NTRS1986

Numerical simulation of spacecraft charging by impact-induced plasmas during a cometary flyby

A numerical model is developed for the interaction of a cometary probe, such as Giotto, with its environment, i.e., dust particles and gas. The spacecraft was set on a course to pass the comet at a velocity of 69 km/sec, so a chance existed that a potential field would form around the spacecraft and block lower energy particles from reaching the spacecraft instruments. The motion of electrons and ions is traced as a function of time to examine the evolution of the electric field, electric potential and the total space charge distributions on the surface of the spacecraft and its environment. Account is taken of the density of the particles and gas molecules at various distances from the comet, the collision energies involved, and the Giotto geometry. A solution is defined for the Poisson equation to describe the evolution of the plasma around Giotto, including the effects of ion collisions with the Al bumper protecting the spacecraft. The simulation predicts formation of an ion wake behind Giotto and the evolution of a positive potential on the order of 10 V around the spacecraft, i.e., sufficient for a positive potential barrier near the surface of the spacecraft.

Thiemann, H.↗
NASA NTRS2017

Results of Simulated Galactic Cosmic Radiation (GCR) and Solar Particle Events (SPE) on Spectra Restraint Fabric

Spectra or similar Ultra-high-molecular-weight polyethylene (UHMWPE) fabric is the likely choice for future structural space suit restraint materials due to its high strength-to-weight ratio, abrasion resistance, and dimensional stability. During long duration space missions, space suits will be subjected to significant amounts of high-energy radiation from several different sources. To insure that pressure garment designs properly account for effects of radiation, it is important to characterize the mechanical changes to structural materials after they have been irradiated. White Sands Test Facility (WSFTF) collaborated with the Crew and Thermal Systems Division at the Johnson Space Center (JSC) to irradiate and test various space suit materials by examining their tensile properties through blunt probe puncture testing and single fiber tensile testing after the materials had been dosed at various levels of simulated GCR and SPE Iron and Proton beams at Brookhaven National Laboratories. The dosages were chosen based on a simulation developed by the Structural Engineering Division at JSC for the expected radiation dosages seen by space suit softgoods seen on a Mars reference mission. Spectra fabric tested in the effort saw equivalent dosages at 2x, 10x, and 20x the predicted dose as well as a simulated 50 year exposure to examine the range of effects on the material and examine whether any degradation due to GCR would be present if the suit softgoods were stored in deep space for a long period of time. This paper presents the results of this work and outlines the impact on space suit pressure garment design for long duration deep space missions.

Peters, Benjamin↗
DOE OSTI2017

Processing of Ice Cloud In Situ Data Collected by Bulk Water, Scattering, and Imaging Probes: Fundamentals, Uncertainties, and Efforts toward Consistency

Abstract In situ observations of cloud properties made by airborne probes play a critical role in ice cloud research through their role in process studies, parameterization development, and evaluation of simulations and remote sensing retrievals. To determine how cloud properties vary with environmental conditions, in situ data collected during different field projects processed by different groups must be used. However, because of the diverse algorithms and codes that are used to process measurements, it can be challenging to compare the results. Therefore it is vital to understand both the limitations of specific probes and uncertainties introduced by processing algorithms. Since there is currently no universally accepted framework regarding how in situ measurements should be processed, there is a need for a general reference that describes the most commonly applied algorithms along with their strengths and weaknesses. Methods used to process data from bulk water probes, single-particle light-scattering spectrometers and cloud-imaging probes are reviewed herein, with emphasis on measurements of the ice phase. Particular attention is paid to how uncertainties, caveats, and assumptions in processing algorithms affect derived products since there is currently no consensus on the optimal way of analyzing data. Recommendations for improving the analysis and interpretation of in situ data include the following: establishment of a common reference library of individual processing algorithms, better documentation of assumptions used in these algorithms, development and maintenance of sustainable community software for processing in situ observations, and more studies that compare different algorithms with the same benchmark datasets.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1995

CDMA with interference cancellation for multiprobe missions

Code division multiple-access spread spectrum has been proposed for use in future multiprobe/multispacecraft missions. This article considers a general parallel interference-cancellation scheme that significantly reduces the degradation effect of probe (user) interference but with a lesser implementation complexity than the maximum-likelihood technique. The scheme operates on the fact that parallel processing simultaneously removes from each probe (user) the total interference produced by the remaining most reliably received probes (users) accessing the channel. The parallel processing can be done in multiple stages. The proposed scheme uses tentative decision devices with different optimum thresholds at the multiple stages to produce the most reliably received data for generation and cancellation of probe/spacecraft interference. The one-stage interference cancellation was analyzed for two types of tentative decision devices, namely, hard and null zone decisions. Simulation results are given for one- and two-stage interference cancellation for equal as well as unequal received power probes.

Divsalar, D.↗
DOE OSTI2026

Modelling the limiter ramp-up of WEST for addressing the future challenges of ITER

This paper presents a joint experimental and numerical investigation into the physics of long limited plasma ramp-up in tokamaks with tungsten (W) first walls, a critical phase for ITER operation. The comparison between the average plasma quantities simulated using the SolEdge-HDG code and the measurements taken during three successive WEST discharges after boronisation shows how challenging it is to predict this phase. While simulations reproduce the general trends at the midplane, with reasonable match in density profiles, they consistently underestimate core temperatures possibly due to too large perpendicular heat conductivity. On the contrary, at the high field side (HFS) limiter, simulations overestimate the measured quantities, and highlights the limitation of using Bohm boundary conditions at grazing magnetic angles. Experimental measurements reveal that the boron layer is rapidly eroded, on a timescale comparable to a single ITER discharge. The subsequent transition from a boron-coated to a tungsten wall increases recycling and significantly degrades the core plasma, reducing the electron temperature by nearly half due to W contamination, despite wall parameters remaining stable. Furthermore, comparisons with Langmuir probes, bolometry, reflectometry, and spectroscopy indicate that the experimental far scrape-Off layer (SOL) is significantly wider than simulated. This wide SOL implies that boron erosion extends along the entire HFS limiter rather than being confined to the contact point. This work highlights some characteristics of the plasma during this phase of the discharge and emphasizes the current modelling issues that need to be resolved in order to obtain reliable predictions concerning the ITER ramp-up.

ITER↗
DOE OSTI2016

Simulation of X-ray transient absorption for following vibrations in coherently ionized F 2 molecules

We report femtosecond and attosecond X-ray transient absorption experiments are becoming increasingly sophisticated tools for probing nuclear dynamics. In this work, we explore and develop theoretical tools needed for interpretation of such spectra,in order to characterize the vibrational coherences that result from ionizing a molecule in a strong IR field. Ab initio data for F 2 is combined with simulations of nuclear dynamics, in order to simulate time-resolved X-ray absorption spectra for vibrational wavepackets after coherent ionization at 0 K and at finite temperature. Dihalogens pose rather difficult electronic structure problems, and the issues encountered in this work will be reflective of those encountered with any core–valence excitation simulation when a bond is breaking. The simulations reveal a strong dependence of the X-ray absorption maximum on the locations of the vibrational wave packets. A Fourier transform of the simulated signal shows features at the overtone frequencies of both the neutral and the cation, which reflect spatial interferences of the vibrational eigenstates. This provides a direct path for implementing ultrafast X-ray spectroscopic methods to visualize coherent nuclear dynamics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Modeling Astrophysical Explosions and the Nucleosynthesis of the Heavy Elements

The heavier elements in the Universe were created and dispersed in the supernova explosions of stars. These events involve a fascinating interplay of nuclear physics, gravity, hydrodynamics, neutrino and photon transport, and radioactive decay, all occurring under extreme conditions. Astronomical experiments provide a rich and constraining data set, but our theoretical understanding of supernovae remains incomplete. The goal of this project is to advance numerical models of astrophysical explosions and use them to connect the nuclear theory of supernovae to current observational and experimental programs. Our contributions focus on one important aspect of the problem --modeling the transport of radiation (both neutrino and electromagnetic) which is essential to understanding the supernova explosion mechanism, the resulting nucleosynthesis, and the observable spectra and light curves. We will exploit recent advances in high performance computing to improve 3-dimensional simulations of core collapse supernovae and neutron star mergers. The benefits include: 1) Further defining the explosive astrophysical environments that govern the nucleosynthesis of r-process nuclei. 2) Preparing the way for more realistic treatments of neutrino interactions, with the ultimate goal of making supernovae a testing ground for probing fundamental neutrino physics, e.g., unknown mixing angles and new aspects of the MSW mechanism. 3) Providing a means for testing explosion simulations and nucleosynthesis calculations against data from optical and x-ray telescopes, thereby permitting the experimental validation or falsification of supernova models. 4) Helping position nuclear physics, through the development of new algorithms of the type incorporated in our simulation codes, to play a leading role in DOE large scale computing.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1993

Design and testing of a unique randomized gravity, continuous flow bioreactor

A rotating, null gravity simulator, or Couette bioreactor was successfully used for the culture of mammalian cells in a simulated microgravity environment. Two limited studies using Lipomyces starkeyi and Streptomyces clavuligerus were also conducted under conditions of simulated weightlessness. Although these studies with microorganisms showed promising preliminary results, oxygen limitations presented significant limitations in studying the biochemical and cultural characteristics of these cell types. Microbial cell systems such as bacteria and yeast promise significant potential as investigative models to study the effects of microgravity on membrane transport, as well as substrate induction of inactive enzyme systems. Additionally, the smaller size of the microorganisms should further reduce the gravity induced oscillatory particle motion and thereby improve the microgravity simulation on earth. Focus is on the unique conceptual design, and subsequent development of a rotating bioreactor that is compatible with the culture and investigation of microgravity effects on microbial systems. The new reactor design will allow testing of highly aerobic cell types under simulated microgravity conditions. The described reactor affords a mechanism for investigating the long term effects of reduced gravity on cellular respiration, membrane transfer, ion exchange, and substrate conversions. It offers the capability of dynamically altering nutrients, oxygenation, pH, carbon dioxide, and substrate concentration without disturbing the microgravity simulation, or Couette flow, of the reactor. All progeny of the original cell inoculum may be acclimated to the simulated microgravity in the absence of a substrate or nutrient. The reactor has the promise of allowing scientists to probe the long term effects of weightlessness on cell interactions in plants, bacteria, yeast, and fungi. The reactor is designed to have a flow field growth chamber with uniform shear stress, yet transfer high concentrations of oxygen into the culture medium. The system described allows for continuous, on line sampling for production of product without disturbing fluid and particle dynamics in the reaction chamber. It provides for the introduction of substrate, or control substances after cell adaptation to simulated microgravity has been accomplished. The reactor system provides for the nondisruptive, continuous flow replacement of nutrient and removal of product. On line monitoring and control of growth conditions such as pH and nutrient status are provided. A rotating distribution valve allows cessation of growth chamber rotation, thereby preserving the simulated microgravity conditions over longer periods of time.

Lassiter, Carroll B.↗
DOE OSTI2023

A coarse-grained simulation model for colloidal self-assembly via explicit mobile binders

Colloidal particles with mobile binding molecules constitute a powerful platform for probing the physics of self-assembly. Binding molecules are free to diffuse and rearrange on the surface, giving rise to spontaneous control over the number of droplet–droplet bonds, i.e., valence, as a function of the concentration of binders. This type of valence control has been realized experimentally by tuning the interaction strength between DNA-coated emulsion droplets. Optimizing for valence two yields droplet polymer chains, termed ‘colloidomers’, which have recently been used to probe the physics of folding. To understand the underlying self-assembly mechanisms, here we present a coarse-grained molecular dynamics (CGMD) model to study the self-assembly of this class of systems using explicit representations of mobile binding sites. Further, we explore how valence of assembled structures can be tuned through kinetic control in the strong binding limit. More specifically, we optimize experimental control parameters to obtain the highest yield of long linear colloidomer chains. Subsequently tuning the dynamics of binding and unbinding via a temperature-dependent model allows us to observe a heptamer chain collapse into all possible rigid structures, in good agreement with recent folding experiments. Our CGMD platform and dynamic bonding model (implemented as an open-source custom plugin to HOOMD-Blue) reveal the molecular features governing the binding patch size and valence control, and opens the study of pathways in colloidomer folding. This model can therefore guide programmable design in experiments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗