SEARCH · Engineering Papers

Results for “MD simulation”

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.

SourceResearch connectionFrom yearThrough year

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 73 records · Page 4

All sources NASA NTRS DOE OSTI

NASA NTRS2019

Emergence of Simple Ion Channels by Self-Assembly of Short Peptides

As protocells transitioned from structures bound by membranes made of simple amphiphiles, such as fatty acids, to structures containing phospholipid membranes, they became nearly impermeable to charged species. Yet, the ability to transport ions across membranes was vital to regulating cellular volume, pH homeostasis, generating energy and sensing the environment. For this reason, life evolved ion channels, protein structures surrounding water-filled pores in the membrane that facilitated ion transport. In contemporary cells, ion channels are complex protein assemblies. Could the same function be carried out, even if less efficiently and selectively, by much simpler peptides at the origins of life? To answer this question, we turned to trichogen (GAIV), an 11-residue peptide that was found to permeabilize membrane, causing leakage of the vesicle content including ions. Since GAIV is synthesized non-gnomically, it represents as excellent model for the earliest, poorly optimized channels. Understanding the mechanism by which short peptides, such as GAIV, mediate ion transport across membranes provides crucial information on the emergence, structure and the mechanism of action of the earliest ion channels. In this study, we used extensive molecular dynamics (MD) simulations to investigate directly spontaneous assembly of GAIV peptide and its structural dynamics, the formation of an induced water pore across the membrane and consequently ion conduction through the membrane.

Wei, Chenyu↗

NASA NTRS2020

Molecular Dynamics Investigation of the Structural and Mechanical Properties of Off-Stoichiometric Epoxy Resins

We carried out molecular dynamics (MD) simulations to measure the mechanical properties of various off-stoichiometric polymers regarding amine to epoxy ratios (r) and to understand the stiffness of the polymers in terms of their structures. The aerospace-grade API-60 epoxy resin is used as an adhesive bond for assembling large-scale composite structures via the co-curing-ply bonding method. This method will produce a reliable and certifiable composite joint without additional fasteners. Calculated Young's modulus was measured from the uniaxial tension simulation with several high strain rates, and the experimental modulus was estimated by extrapolating the simulation results. We found that the stiffness was associated with molecular packing caused by chemical cross-linking. We also found that the number of network clusters gradually decreased as the ratio approached r = 1.0, which made the tighter cluster and the system much stiffer with an increase in the molecular weight and the degree of cross-linking. Structural properties such as Rg, MSD were measured to figure out the degree of stiffness with respect to the r.

Jang, Chang Woon↗

NASA NTRSDate not supplied

Computationally Guided Design of Polymer-Coated Microparticles as Reusable Materials

Long-duration space exploration missions and sustained lunar or Martian surface operations present greater demands for multifunctional and reusable materials. By scaling down the amount of material to be launched from Earth, both mission cost and risk can be reduced. In this regard, leveraging in-space manufacturing capabilities with reusable feedstock materials is an attractive option, as it will allow for articles to be generated on demand, utilized, and then recycled for additional use. NASA’s Enabling Sustained Presence Using Recyclables (ESPUR) project aims to develop reusable materials using polymer-coated microparticles that are bonded via reversible Diels-Alder reactions, where only modest heat is needed to trigger the reverse reaction and enable reuse. For proof-of-concept demonstration, research is currently focused on the fabrication of epoxy microparticles that contain a copoly(carbonate urethane) coating with maleimide and furan functionalities. Here, we discuss the integration of computational materials modeling approaches to help navigate the large design space in this development effort. We perform molecular dynamics (MD) simulations with atomistic and coarse-grained models of the copolymer, which allow us to evaluate the effects of design parameters like the molecular weight and composition on the molecular interactions and chain dynamics. We show how the properties change with the reversible bonds. We also leverage discrete element method (DEM) simulations to assess how microparticle design parameters like the size ratio and volume fraction can be tuned to increase the packing density and number of microparticle contacts to improve the mechanical properties. Our results demonstrate how computational tools can be used in close collaboration with experimental efforts to accelerate material design.

reusable materials↗

NASA NTRSDate not supplied

Effect of Aromaticity on Soot Formation: A Reactive Molecular Dynamics Study

This study investigates the formation of soot from n-dodecane and its blend with m-xylene under pyrolytic and low-oxygen conditions with reactive molecular dynamics (MD) simulations. ReaxFF force field is used to simulate the interactions of fuel and oxygen molecules at engine-relevant conditions (2500-3500 K and 70-75 bar). Fuel molecules with carbon atom density of 0.03 g/cm 3 are dispersed into a cube and constant temperature simulations are carried out with a Nosé-Hoover thermostat. Pyrolysis of n-dodecane and the chemical pathway towards the formation of aromatic hydrocarbons are investigated. The initial pyrolysis rate of n-dodecane is observed to be slightly higher with the addition of aromatic compounds and oxygen. While the first aromatics formed from the decomposed n-dodecane are phenyl radicals at 2500 K, decomposition of the aliphatic fuel compound is observed to be necessary to build a carbon cluster, and eventually soot. Morphological properties of the created soot particles are also analyzed. The maturity, size and aromatics content of the soot particle are slightly affected with the addition of m-xylene and oxygen at 3500 K within the 3 ns simulation time possibly due the formation of larger and more condensed aromatic rings, resulting in larger soot molecules. The outcomes of this study provide important insights into the formation mechanism of soot and its morphological characteristics depending on varying fuel concentrations at pyrolysis and low oxygen engine conditions. Results of this analysis will further contribute to the understanding of contrail formation on generated soot particles originated from the combustion of different chemical components with particle chemistry matching companion experiments.

soot formation↗

NASA NTRSDate not supplied

First-Principles Investigation of Phase Transitions in RuNb, RuTa, and Ru-Nb-Ta Ultrahigh Temperature Shape Memory Alloys

Ultrahigh temperature shape memory alloys (UHT-SMAs) have transition temperatures above 600 C, and they have found applications for sensing and actuating devices in aerospace industry. Among very few such UHT-SMAs currently known are Ru-based alloys such as RuNb and RuTa, whose martensite structures and phase transitions are totally different from those of NiTi-based SMAs and were poorly understood. In this work, we carried out a systematical study of RuNb using first-principles total energy calculations and molecular dynamics (MD) simulations. The transition paths and mechanisms in cubic → tetragonal →monoclinic transitions are revealed. and the transition sequence and martensitic transition temperatures are determined (MTTs) by evaluating the Gibbs free energies using thermodynamic integration. The calculated MTTs are in very good agreement with the experimental data. We found that the monoclinic phase at the second transition has the 𝑃21/m symmetry instead of experimentally identified 𝑃2/m. Our calculations demonstrate that RuTa has very similar phase transitions to those of RuTa. Furthermore, we studied the Ru0.5Nb0.25Ta0.25 ternary. Our results can explain the measured significant drop of MTT (~ 200 C) in the second transition for Ru0.5Nb0.25Ta0.25 compared with those of RuNb and RuTa, while in the first transition its MTT is between MTTs of RuNb and RuTa. The insights gained by this study and the verified ab initio methods for accurate MTT calculations can be applied to fast screen and quantitatively design novel UHT-SMAs having similar properties with desirable MTTs and much reduced cost.

Zhigang Wu↗

NASA NTRSDate not supplied

Multiscale Modeling of Fracture Strength in Fibrous Thermal Protection System Materials

This work presents a multiscale modeling approach to predict the fracture strength of fibrous Thermal Protection System (TPS) materials. The model assumes that system failure is initiated at the joints between individual fibers. We investigated three distinct TPS compositions: amorphous silica, alumina and aluminosilicate fibers. Molecular dynamics (MD) simulations were employed to determine the fracture strength values of these fiber joints for both material systems. These fracture strength values were then integrated into simulations of 3D randomly populated fiber structures, where tensile load transfer occurs through the fiber joints. These microscale properties are upscaled through a renormalization approach [1] to predict macroscale tensile strength of 3D random fiber networks, accounting for joint-dominated failure and effective load-bearing area. The study concludes by demonstrating the resulting strength variation as a function of material composition, fiber density, and morphology. We also show validation of results by comparing them against explicit fiber finite element (FE) modeling [2] where fiber joint fracture is represented by cohesive elements.

Jaehyun Cho↗

NASA NTRS1997

Aviation Simulators for the Desktop: Panel and Demonstrations

Panel Members are: Christine M. Mitchell (Georgia Tech), Michael T. Palmer (NASA Langley), Greg Pisani (NASA Ames), and Amy R. Pritchett (MIT). The Panel members are affiliated with aviation human factors groups from NASA Ames, NASA Langley, MITCHELL Department of Aerospace and Aeronautical Engineering, and Georgia Technics Center for Human-Machine Systems Research. Panelists will describe the simulator(s) used in their respective institutions including a description of the FMS aircraft models, software, hardware, and displays. Panelists will summarize previous, on-going, and planned empirical studies conducted with the simulators. Greg Pisanich will describe two NASA Ames simulation systems: the Stone Soup Simulator (SSS), and the Airspace Operations Human Factors Simulation Laboratory. The the Stone Soup Simulator is a desktop-based, research flight simulator that includes mode control, flight management, and datalink functionality. It has been developed as a non-proprietary simulator that can be easily distributed to academic and industry researchers who are collaborating on NASA research projects. It will be used and extended by research groups represented by at least two panelists (Mitchell and Palmer). The Airspace Operations Simulator supports the study of air traffic control in conjunction with the flight deck. This simulator will be used provide an environment in which many AATT and free flight concepts can be demonstrated and evaluated. Mike Palmer will describe two NASA Langley efforts: The Langley Simulator and MD-11 extensions to the NASA Amesbury simulator. The first simulator is publicly available and combines a B-737 model with a high fidelity flight management system. The second simulator enhances the S3 simulator with MD-11 electronic flight displays together with modifications to the flight and FMS models to emulate MD-11 dynamics and operations. Chris Mitchell will describe GT-EFIRT (Georgia Tech-Electronic Flight Instrument Research Tool) and B-757 enhancements to the NASA Ames S3. GT-EFIRT is a medium fidelity simulator used to conduct preliminary studies of the CATS (crew activity tracking system). Like the Langley efforts with S3, the Georgia Tech enhancements will allow it to emulate the dynamics and operations of a widely used glass cockpit. Amy Pritchett will describe the MIT simulator(s) that have been used in a range of research investigating cockpit displays, warning devices, and flight deck-ATC interaction.

Pisanich, Greg↗

NASA NTRS1986

Guidance studies for curved, descending approaches using the Microwave Landing System (MLS)

Results for the Microwave Landing System (MLS) guidance algorithm development conducted under the Advance Transport Operating System (ATOPS) Technology Studies (NAS1-16202) are documented. The study consisted of evaluating guidance law for vertical and lateral path control, as well as speed control, for approaches not possible with the present Instrument Landing System (ILS) equipment. Several specific approaches were simulated using the MD-80 aircraft simulation program, including curved, descending (segmented glide slope), and decelerating paths. Emphasis was placed on development of guidance algorithms specifically for approaches at Burbank, where proposed flight demonstrations are planned. Results of this simulation phase are suitable for use in future fixed base simulator evaluations employing actual hardware (autopilot and a performance management system).

Feather, J. B.↗

NASA NTRS2013

Evaluation of GEOS-5 Sulfur Dioxide Simulations During the Frostburg, MD 2010 Field Campaign.

Sulfur dioxide (SO2) is a major atmospheric pollutant with a strong anthropogenic component mostly produced by the combustion of fossil fuel and other industrial activities. As a precursor of sulfate aerosols that affect climate, air quality, and human health, this gas needs to be monitored on a global scale. Global climate and chemistry models including aerosol processes along with their radiative effects are important tools for climate and air quality research. Validation of these models against in-situ and satellite measurements is essential to ascertain the credibility of these models and to guide model improvements. In this study the Goddard Chemistry, Aerosol, Radiation, and Transport (GOCART) module running on-line inside the Goddard Earth Observing System version 5 (GEOS-5) model is used to simulate aerosol and SO2 concentrations. Data taken in November 2010 over Frostburg, Maryland during an SO2 field campaign involving ground instrumentation and aircraft are used to evaluate GEOS-5 simulated SO2 concentrations. Preliminary data analysis indicated the model overestimated surface SO2 concentration, which motivated the examination of mixing processes in the model and the specification of SO2 anthropogenic emission rates. As a result of this analysis, a revision of anthropogenic emission inventories in GEOS-5 was implemented, and the vertical placement of SO2 sources was updated. Results show that these revisions improve the model agreement with observations locally and in regions outside the area of this field campaign. In particular, we use the ground-based measurements collected by the United States Environmental Protection Agency (US EPA) for the year 2010 to evaluate the revised model simulations over North America.

Air Quality Campaign↗

NASA NTRS2006

Degradation of the Adhesive Properties of MD-944 Diode Tape by Simulated Low Earth Orbit Environmental Factors

The International Space Station (ISS) solar arrays utilize MD-944 diode tape with silicone pressure-sensitive adhesive to protect the underlying diodes and also provide a high-emittance surface. On-orbit, the silicone adhesive will be exposed and ultimately convert to a glass-like silicate due to atomic oxygen (AO). The current operational plan is to retract ISS solar array P6 and leave it stored under load for a long duration (6 mo or more). The exposed silicone adhesive must not cause the solar array to stick to itself or cause the solar array to fail during redeployment. The Environmental Effects Branch at Marshall Space Flight Center, under direction from the ISS Program Office Environments Team, performed simulated space environment exposures with 5-eV AO, near ultraviolet radiation and ionizing radiation. The exposed diode tape samples were put under preload and then the resulting blocking force was measured using a tensile test machine. Test results indicate that high-energy AO, ultraviolet radiation, and electron ionizing radiation exposure all reduce the blocking force for a silicone-to-silicone bond. AO exposure produces the most significant reduction in blocking force

Albyn, K.↗

NASA NTRSDate not supplied

Fracture Prediction of Epoxy Resin using Morse Bond Potential Embedded in GAFF using Molecular Dynamics Simulations

A generic method is developed to investigate the fracture behavior of an epoxy resin using atomistic molecular (MD) dynamics simulations. The epoxy system consisted of the stoichiometric mixture of tetra-/tri-functional epoxies and di-functional hardener molecules and was cured with a step-growth crosslinking algorithm. A hybrid force field (hFF) in which Morse bond function were added in second generation-general Amber Force Field (GAFF2) was used to capture bond breaking of the crosslinked epoxy system under uniaxial deformation. The Morse bond parameters for covalent bonds in the crosslinked backbone were fit to dissociation curves computed by CASPT2/6-311+G**. After the systems in various crosslink densities were obtained and equilibrated, the full length of stress-strain (𝜎-𝜀) curve was produced including initial elastic regime, yielding, plastic flow, strain hardening, and progressive failure. We found that the hFF was effective in studying the dissociation of crosslinked polymers and understanding the failure mechanism. In the results, the hFF delivered the same elastic property obtained from the unmodified force field GAFF. The stress-strain curve, however, began to be distinct in the plastic regime due to broken covalent bonds capable of altering the tensile behavior. Once the stress reached maximum, it progressively decreased until the ultimate failure (𝜎=0). Since hFF employed the existing GAFF functions with including a minimal change of its bond potential, this approach is easier to perform and computationally more efficient for unveiling the fracture behavior of polymer materials at the molecular level than other approaches with reactive force fields. We expect this approach will be utilized to accelerate the material-by-design process for thermosets by incorporate data from molecular models.

Changwoon Jang↗

NASA NTRS2000

Situation Awareness and Levels of Automation: Empirical Assessment of Levels of Automation in the Commercial Cockpit

This report has been prepared to closeout a NASA grant to Mississippi State University (MSU) for research into situation awareness (SA) and automation in the advanced commercial aircraft cockpit. The grant was divided into two obligations including $60,000 for the period from May 11, 2000 to December 25, 2000. The information presented in this report summarizes work completed through this obligation. It also details work to be completed with the balance of the current obligation and unobligated funds amounting to $50,043, which are to be granted to North Carolina State University for completion of the research project from July 31, 2000 to May 10, 2001. This research was to involve investigation of a broad spectrum of degrees of automation of complex systems on human-machine performance and SA. The work was to empirically assess the effect of theoretical levels of automation (LOAs) described in a taxonomy developed by Endsley & Kaber (1999) on naive and experienced subject performance and SA in simulated flight tasks. The study was to be conducted in the context of a realistic simulation of aircraft flight control. The objective of this work was to identify LOAs that effectively integrate humans and machines under normal operating conditions and failure modes. In general, the work was to provide insight into the design of automation in the commercial aircraft cockpit. Both laboratory and field investigations were to be conducted. At this point in time, a high-fidelity flight simulator of the McDonald Douglas (MD) 11 aircraft has been completed. The simulator integrates a reconfigurable flight simulator developed by the Georgia Institute of Technology and stand-alone simulations of MD-11 autoflight systems developed at MSU. Use of the simulator has been integrated into a study plan for the laboratory research and it is expected that the simulator will also be used in the field study with actual commercial pilots. In addition to the flight simulator, an electronic version of the Situation Awareness Global Assessment Technique (SAGAT) has been completed for measuring commercial pilot SA in flight tasks. The SAGAT is to be used in both the lab and field studies. Finally, the lab study has been designed and subjects have been recruited for participation in experiments. This study will investigate the effects of five levels of automation, described in Endsley & Kaber's (1999) taxonomy and applied to the MD-11 autoflight system, on private pilot performance and SA in basic flight tasks by using the MD-11 simulator. The field study remains to be planned and executed.

Kaber, David B.↗

NASA NTRS2016

Interfacial Structure and Capacitance of Li-doped Ionic Liquid Electrolytes from Molecular Simulations

Ionic liquids have been proposed as candidate electrolytes for high-energy density, rechargeable batteries, supercapacitors, and hybrid energy storage devices. Though Li-salt is often present in these systems, its influence on interfacial properties is largely uncharacterized. We, thereby, present an extensive computational analysis, supported by experimental comparisons, of the properties of a representative set of these electrolytesat an ideal carbon interface as a function of Li-salt doping and voltage. We have performed polarizable molecular (MD) dynamics simulations, using the APPLEP force field, to evaluate electric double layer (EDL) capacitance and distribution of Li+ in the EDL. Differential capacitance exhibits the characteristic camel profile and is insensitive to Li-doping. Li+ localizes in the second molecular layer of the EDL, which is a result of confinement from free energy barriers associated with ion layering. Joint MDelectronic structure computations show the electrochemical window of the electrolytes to be a weak function of Li-doping. Estimates of supercapacitor specific energy are made using the computed window and capacitance. The magnitude and trends in specific energy are in good agreement with experiment.

batteries↗

NASA NTRS1995

Guidance and control requirements for high-speed Rollout and Turnoff (ROTO)

This report defines the initial requirements for designing a research high-speed rollout and turnoff (ROTO) guidance and control system applicable to transport class aircraft whose purpose is to reduce the average runway occupancy time (ROT) for aircraft operations. The requirements will be used to develop a ROTO system for both automatic and manual piloted operation under normal and reduced visibility conditions. Requirements were determined for nose wheel/rudder steering, braking/reverse thrust, and the navigation system with the aid of a non-real time, three degree-of-freedom MD-11 simulation program incorporating airframe and gear dynamics. The requirements were developed for speeds up to 70 knots using 30 ft exit geometries under dry and wet surface conditions. The requirements were generated under the assumptions that the aircraft landing system meets the current Category III touchdown dispersion requirements and that aircraft interarrival spacing is 2 nautical miles. This effort determined that auto-asymmetric braking is needed to assist steering for aft center-of-gravity aircraft. This report shows various time-history plots of the aircraft performance for the ROTO operation. This effort also investigated the state-of-the-art in the measurement of the runway coefficient of friction for various runway conditions.

Goldthorpe, Steve H.↗

NASA NTRS2006

Aircraft Control Using Engine Thrust: A History of Learning TOC Real-Time

A history of learning the operation of Throttles Only Control (TOC) to control an aircraft in real time using engine thrust is shown. The topics include: 1) Past TOC Accidents/Incidents; 2) 1972: DC-10 American Airlines; 3) May 1974: USAF B-52H; 4) April 1975: USAF C-5A; 5) April 1975: USAF C-5A; 6) 1981: USAF B-52G; 7) August 1985: JAL 123 B-747; 8) JAL 123 Survivor Story; 9) JAL 123 Investigation Findings; 10) July 1989: UAL 232 DC-10; 11) UAL 232 DC-10; 12) Eastwind 517 B-737; 13) November 2003: DHL A-300; 14) Historically, TOC has saved lives; 15) Automated Throttles-Only Control; 16) PCA Project; 17) Propulsion-Controlled Aircraft; 18) MD-11 PCA System and Flight Test Envelope; 19) MD-11 Simulation, PCA ILS-Soupled Landing Dispersion; 20) Throttles-Only Pitch and Roll Control Power; 21) PCA in Commercial Fleet; 22) Fall 2005: PCAR Project; 23) PCAR Background - TOC; and 24) PCAR Background - TOC.

Cole, Jennifer H.↗

NASA NTRS2020

Demonstration of Autonomous Nested Search for Local Maxima using an Unmanned Underwater Vehicle, ICRA Submission

Ocean Worlds represent one of the best chances for extra-terrestrial life in our solar system. A new mission concept must be developed to explore these oceans. This mission would require traversing the 10s of km thick icy shell and releasing a submersible into the ocean below. During the transit of the icy shell and the exploration of the ocean, the vehicle(s) would be out of contact with Earth for weeks or potentially months at a time. During this time the vehicle must have sufficient autonomy to locate and study scientific targets of interest. One such target of interest is hydrothermal venting. We have previously developed an autonomous nested search method to locate and investigate sources of hydrothermal venting by locating local maxima in hydrothermal vent emissions. In this work we demonstrate this approach on board an OceanServer Iver2 AUV in Chesapeake Bay, MD using simulated sensor data from a hydrothermal plume model. This represents the first step towards the deployment of this approach in conditions analogous to those that we might expect on an Ocean World.

Branch, Andrew↗

NASA NTRS2004

Stress Distribution During Deformation of Polycrystalline Aluminum by Molecular-Dynamics and Finite-Element Modeling

In this paper, a multiscale modelling strategy is used to study the effect of grain-boundary sliding on stress localization in a polycrystalline microstructure with an uneven distribution of grain size. The development of the molecular dynamics (MD) analysis used to interrogate idealized grain microstructures with various types of grain boundaries and the multiscale modelling strategies for modelling large systems of grains is discussed. Both molecular-dynamics and finite-element (FE) simulations for idealized polycrystalline models of identical geometry are presented with the purpose of demonstrating the effectiveness of the adapted finite-element method using cohesive zone models to reproduce grain-boundary sliding and its effect on the stress distribution in a polycrystalline metal. The yield properties of the grain-boundary interface, used in the FE simulations, are extracted from a MD simulation on a bicrystal. The models allow for the study of the load transfer between adjacent grains of very different size through grain-boundary sliding during deformation. A large-scale FE simulation of 100 grains of a typical microstructure is then presented to reveal that the stress distribution due to grain-boundary sliding during uniform tensile strain can lead to stress localization of two to three times the background stress, thus suggesting a significant effect on the failure properties of the metal.

Yamakov, V.↗

NASA NTRSDate not supplied

Machine-Learned Committor Functions for Reactive Molecular Dynamics

Reactive molecular dynamics (MD) is a powerful tool for atomistic-scale modeling of a diverse range of chemical processes. However, scaling these simulations to large systems and long times scales remains a challenge because of the complexity of the potential energy function required. The authors previously developed a heuristic approach, called REACTER, that incorporates reactivity in MD simulations in a less general but much more computationally efficient manner. REACTER uses standard, fixed valence force fields as the underlying potentialenergy surface for describing all interatomic interactions but adds a procedure for enforcing user-defined reactions that occur when certain geometric constraints on relative atomic positions are satisfied. Further, these bonding changes can be accepted or rejected with a probability related tothe local thermal energy. This work seeks to generalize this approach by replacing the set of user defined geometric constraints and energetic criteria with a committor function that specifies the probability of a reaction occurring on the basis of the local atomic configuration. The committor function is a useful mathematical tool for modeling rare events but, unfortunately, is very difficult to compute for realistic systems in a general way. This work describes a method for approximating the committor function using a machine learning approach, specifically a deep neural network trained with data from reactive MD and DFT-based dynamics simulations. This network is coupled to the existing REACTER protocol, as implemented in the LAMMPS MD package, and used to make on-the-fly predictions of reaction probabilities without the more extensive user input previously required. The new method is demonstrated using the polymerization of polystyrene as a case study. Although very dependent on the quality and quantity of training data, machine-learned committor functions show promise as a method for incorporating reaction probability from higher level calculations into highly scalable MD simulations.

polymer simulations↗