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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 307 records · Page 17
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Chemical Imaging and Dynamical Studies of Reactivity and Emergent Behavior in Complex Interfacial Systems. Final Technical Report

This research program explored the efficacy of using molecular-level manipulation, imaging and scanning tunneling spectroscopy in conjunction with supersonic molecular beam gas-surface scattering to significantly enhance our understanding of chemical processes occurring on well-characterized interfaces. One program focus was on the spatially-resolved emergent behavior of complex reaction systems as a function of the local geometry and density of adsorbate-substrate systems under reaction conditions. Another focus was on elucidating the emergent electronic and related reactivity characteristics of intentionally constructed single and multicomponent atom- and nanoparticle-based materials. We also examined emergent chirality and self-organization in adsorbed molecular systems where collective interactions between adsorbates and the supporting interface lead to spatial symmetry breaking. In many of these studies we combined the advantages of scanning tunneling (STM) and atomic force (AFM) imaging, scanning tunneling local electronic spectroscopy (STS), and reactive supersonic molecular beams to elucidate precise details of interfacial reactivity that had not been observed by more traditional surface science methods. Using these methods, it was possible to examine, for example, the differential reactivity of molecules adsorbed at different bonding sites in conjunction with how reactivity is modified by the local configuration of nearby adsorbates. At the core of this effort was the goal of significantly extending our understanding of interfacial atomic-scale interactions to create, with intent, molecular assemblies and materials with advanced chemical and physical properties. This ambitious program addressed several key topics in DOE Grand Challenge Science, including emergent chemical and physical properties in condensed phase systems, novel uses of chemical imaging, and the development of advanced reactivity concepts in combustion and catalysis including carbon management. These activities directly benefitted national science objectives in the areas of chemical energy production and advanced materials development.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Assessing complexity and dynamics in epidemics: geographical barriers and facilitators of foot-and-mouth disease dissemination

Introduction: Physical and non-physical processes that occur in nature may influence biological processes, such as dissemination of infectious diseases. However, such processes may be hard to detect when they are complex systems. Because complexity is a dynamic and non-linear interaction among numerous elements and structural levels in which specific effects are not necessarily linked to any one specific element, cause-effect connections are rarely or poorly observed. Methods: To test this hypothesis, the complex and dynamic properties of geo-biological data were explored with high-resolution epidemiological data collected in the 2001 Uruguayan foot-and-mouth disease (FMD) epizootic that mainly affected cattle. County-level data on cases, farm density, road density, river density, and the ratio of road (or river) length/county perimeter were analyzed with an open-ended procedure that identified geographical clustering in the first 11 epidemic weeks. Two questions were asked: (i) do geo-referenced epidemiologic data display complex properties? and (ii) can such properties facilitate or prevent disease dissemination? Results: Emergent patterns were detected when complex data structures were analyzed, which were not observed when variables were assessed individually. Complex properties–including data circularity–were demonstrated. The emergent patterns helped identify 11 counties as ‘disseminators’ or ‘facilitators’ (F) and 264 counties as ‘barriers’ (B) of epidemic spread. In the early epidemic phase, F and B counties differed in terms of road density and FMD case density. Focusing on non-biological, geographical data, a second analysis indicated that complex relationships may identify B-like counties even before epidemics occur. Discussion: Geographical barriers and/or promoters of disease dispersal may precede the introduction of emerging pathogens. If corroborated, the analysis of geo-referenced complexity may support anticipatory epidemiological policies.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2015

Dynamic granularity of imaging systems

Imaging systems that include a specific source, imaging concept, geometry, and detector have unique properties such as signal-to-noise ratio, dynamic range, spatial resolution, distortions, and contrast. Some of these properties are inherently connected, particularly dynamic range and spatial resolution. It must be emphasized that spatial resolution is not a single number but must be seen in the context of dynamic range and consequently is better described by a function or distribution. We introduce the “dynamic granularity” G dyn as a standardized, objective relation between a detector’s spatial resolution (granularity) and dynamic range for complex imaging systems in a given environment rather than the widely found characterization of detectors such as cameras or films by themselves. We found that this relation can partly be explained through consideration of the signal’s photon statistics, background noise, and detector sensitivity, but a comprehensive description including some unpredictable data such as dust, damages, or an unknown spectral distribution will ultimately have to be based on measurements. Measured dynamic granularities can be objectively used to assess the limits of an imaging system’s performance including all contributing noise sources and to qualify the influence of alternative components within an imaging system. Our article explains the construction criteria to formulate a dynamic granularity and compares measured dynamic granularities for different detectors used in the X-ray backlighting scheme employed at Sandia’s Z-Backlighter facility.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2017

High Performance-Multidisciplinary Simulation for Regional Scale Earthquake Hazard and Risk Assessments

Moderate-to-large magnitude earthquakes represent a significant risk around the world and a major issue across the Department of Energy (DOE) mission interests, ranging from DOE's one-of-a-kind mission critical facilities to national energy systems (nuclear power plants, electric/gas distribution systems, and renewable energy production facilities). As a result, for the DOE there is a strong motivation in promoting and developing a risk-informed and performance-based approach for both the assessment of existing facilities and the design of new structures. DOE National Labs have historically made multidisciplinary contributions to the solution of challenging seismic hazard and risk problems and have been at the forefront for the development of design standards for major facilities. The current approach for estimating the ground motion hazard for critical facilities is based upon a Probabilistic Seismic Hazard Analysis (PSHA), whereby measured ground motion data are collected and homogenized into a probabilistic framework to estimate the hazard for future events. However, recent studies have highlighted the site-specific nature of earthquakes and shown the limitations of a purely empirical approach. Moreover, the design of infrastructure systems has been moving toward a performance-based approach, in which specific performance goals are specified at different levels of excitation and for different limit states. Such an approach requires the availability of robust and reliable computational tools for the nonlinear dynamic analysis of complex structural systems. Ongoing research at Lawrence Berkeley National Laboratory (LBNL) and Lawrence Livermore National Laboratory (LLNL) aims at developing an advanced simulation environment at the exascale for a coupled assessment of earthquake hazard (ground motions) and earthquake risk (structural demands)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
NASA NTRS1993

Distributed simulation using a real-time shared memory network

The Advanced Control Technology Branch of the NASA Lewis Research Center performs research in the area of advanced digital controls for aeronautic and space propulsion systems. This work requires the real-time implementation of both control software and complex dynamical models of the propulsion system. We are implementing these systems in a distributed, multi-vendor computer environment. Therefore, a need exists for real-time communication and synchronization between the distributed multi-vendor computers. A shared memory network is a potential solution which offers several advantages over other real-time communication approaches. A candidate shared memory network was tested for basic performance. The shared memory network was then used to implement a distributed simulation of a ramjet engine. The accuracy and execution time of the distributed simulation was measured and compared to the performance of the non-partitioned simulation. The ease of partitioning the simulation, the minimal time required to develop for communication between the processors and the resulting execution time all indicate that the shared memory network is a real-time communication technique worthy of serious consideration.

Simon, Donald L.↗
DOE OSTI2022

Faster network disruption from layered oscillatory dynamics

Nonlinear complex network-coupled systems typically have multiple stable equilibrium states. Following perturbations or due to ambient noise, the system is pushed away from its initial equilibrium, and, depending on the direction and the amplitude of the excursion, it might undergo a transition to another equilibrium. It was recently demonstrated [M. Tyloo, J. Phys. Complex. 3 03LT01 (2022)] that layered complex networks may exhibit amplified fluctuations. Here, I investigate how noise with system-specific correlations impacts the first escape time of nonlinearly coupled oscillators. Interestingly, I show that, not only the strong amplification of the fluctuations is a threat to the good functioning of the network but also the spatial and temporal correlations of the noise along the lowest-lying eigenmodes of the Laplacian matrix. Finally, I analyze first escape times on synthetic networks and compare noise originating from layered dynamics to uncorrelated noise.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2013

Dynamics and Control of a Disordered System in Space

In this paper, we present some ideas regarding the modeling, dynamics and control aspects of granular spacecraft. Granular spacecraft are complex multibody systems composed of a spatially disordered distribution of a large number of elements, for instance a cloud of N grains in orbit, with N greater than 10(exp 3). These grains can be large (Cubesat-size) or small (mm-size), and can be active, i.e., a fully equipped vehicle capable sensing their own position and attitude, and enabled with propulsion means, or entirely passive. The ultimate objective would be to study the behavior of the single grains and of large ensembles of grains in orbit and to identify ways to guide and control the shape of a cloud composed of these grains so that it can perform a useful function in space, for instance, as an element of an optical imaging system for astrophysical applications. This concept, in which the aperture does not need to be continuous and monolithic, would increase the aperture size several times compared to large NASA observatories such as ATLAST, allowing for a true Terrestrial Planet Imager that would be able to resolve exo-planet details and do meaningful spectroscopy on distant world. In the paper, we address the modeling and autonomous operation of a distributed assembly (the cloud) of large numbers of highly miniaturized space-borne elements (the grains). A multi-scale, multi-physics model is proposed of the dynamics of the cloud in orbit, as well as a control law for cloud shape maintenance, and preliminary simulation studies yield an estimate of the computational effort, indicating a scale factor of approximately N(exp 1.4) as a function of the number of grains. A granular spacecraft can be defined as a collection of a large number of space-borne elements (in the 1000s) designed and controlled such that a desirable collective behavior emerges, either from the interactions among neighboring grains, and/or between the grains and the environment. In this paper, each grain is considered to be a highly miniaturized spacecraft which has limited size and mass, hence it has limited actuation, limited propulsive capability, limited power, limited sensing, limited communication, limited computational resources, limited range of motion, limited lifetime, and may be expendable. The modeling and dynamics of clouds of vehicles is more challenging than with conventional vehicles because we are faced with a probabilistic vehicle composed of a large number of physically disconnected vehicles. First, different scales of motion occur simultaneously in a cloud: translations and rotations of the cloud as a whole (macro-dynamics), relative rotation and translation of one cloud member with respect to another (meso-dynamics), and individual cloud member dynamics (micro-dynamics). Second, the control design needs to be tolerant of the system complexity, of the system architecture (centralized vs. decentralized large scale system control) as well as robust to un-modeled dynamics and noise sources. Figure 1, top left, shows the kinematic parameters of a 1000 element cloud in orbit. The motion of the system is described with respect to a local vertical-local horizontal (LV-LH) orbiting reference frame (x,y,z)=F(sub ORF) of origin O(sub ORF) which rotates with mean motion omega and orbital semi-major axis R(sub 0). The orbital geometry at the initial time is defined in terms of its six orbital elements, and the orbital dynamics equation for point O(sub ORF) is propagated forward in time under the influence of the gravitational field of the primary and other external perturbations, described below. The origin of this frame coincides with the initial position of the center of mass of the system, and the coordinate axes are z along the local vertical, x toward the flight direction, and y in the orbit normal direction. The assumptions we used to model the dynamics are as follows: 1) The inertial frame is fixed at Earth's center. 2) The orbiting Frame ORF follows Keplerian orbit. 3) the cloud system dynamics is referred to ORF. 4) the attitude of each grain uses the principal body frame as body fixed frame. 5) the atmosphere is assumed to be rigidly rotating with the Earth. Regarding the grains forming the cloud: 1) each grain is modeled as a rigid body; 2) a simple attitude estimator provides attitude estimates, 3) a simple guidance logic commands the position and attitude of each grain, 4) a simple local feedback controller based on PD control of local states is used to stabilize the attitude of the vehicle. Regarding the cloud: 1) the cloud as a whole is modeled as an equivalent rigid body in orbit, and 2) an associated graph establishes agent connectivity and enables coupling between modes of motion at the micro and macro scales; 3) a simple guidance and estimation logic is modeled to estimate and command the attitude of this equivalent rigid body; 4) a cloud shape maintenance controller is based on the dynamics of a stable virtual truss in the orbiting frame. Regarding the environmental perturbations acting on the cloud: 1) a non-spherical gravity field including JO (Earth's spherical field) zonal component, J2 (Earth's oblateness) and J3 zonal components is implemented; 2) atmospheric drag is modeled with an exponential model; 3) solar pressure is modeled assuming the Sun is inertially fixed; and 4) the Earth's magnetic field is model using an equivalent dipole model. The equations of motion are written in a referential system with respect to the origin of the orbiting frame and the state is propagated forward in time using an incremental predictor-corrector scheme. A representative cloud with varying number of grains is simulated to identify the limitations in computation time as the number of grains grows. We derive a control law to track a desired surface in the ORF (equivalently to maintain a reference cloud shape) by defining an error from a desired surface shape, and designing a control law that is exponentially stable and reduces the tracking error to zero. Figure 1 (top right) shows a comparison of various requirements for simulation of single spacecraft vs. granular spacecraft, indicating the high degree of complexity that needs to be taken into consideration. The ORF components of control force required by one of the grains is, for this particular case, in the micro-Newton range. However, no attempt has been made yet to reconfigure (or re-orient) the cloud configuration internally, for which forces in the milli-Newton level are expected, depending on the time required to do the reconfiguration. Figure 1, bottom, shows the computation time as a function of the number of grains, indicating an order N(exp 1.43) scaling on a 8 Gb, 1067 MHz RAM MacOSX computer with a 3.06 GHz Intel Core 2 Duo processor. With this metric, the same simulation for a system of N=1000 grains would take 5.4 hours, and 146 hours (i.e., 6 days) for a system with N=10,000 grains. Therefore, efficient ways to simulate this complex system, where not only the time scales of natural system dynamics, but also the sampling times of the Guidance, Navigation, and Control are included, remain to be explored. Additional details on the cloud modeling, dynamics, and control will be described in the paper.

simulation↗
DOE OSTI2014

On the modeling and nonlinear dynamics of autonomous Silva-Young type chaotic oscillators with flat power spectrum

The nonlinear dynamics of fourth-order Silva-Young type chaotic oscillators with flat power spectrum recently introduced by Tamaseviciute and collaborators is considered. In this type of oscillators, a pair of semiconductor diodes in an anti-parallel connection acts as the nonlinear component necessary for generating chaotic oscillations. Based on the Shockley diode equation and an appropriate selection of the state variables, a smooth mathematical model (involving hyperbolic sine and cosine functions) is derived for a better description of both the regular and chaotic dynamics of the system. The complex behavior of the oscillator is characterized in terms of its parameters by using time series, bifurcation diagrams, Lyapunov exponents' plots, Poincaré sections, and frequency spectra. It is shown that the onset of chaos is achieved via the classical period-doubling and symmetry restoring crisis scenarios. Some PSPICE simulations of the nonlinear dynamics of the oscillator are presented in order to confirm the ability of the proposed mathematical model to accurately describe/predict both the regular and chaotic behaviors of the oscillator.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS2011

Model-Based Diagnostics for Propellant Loading Systems

The loading of spacecraft propellants is a complex, risky operation. Therefore, diagnostic solutions are necessary to quickly identify when a fault occurs, so that recovery actions can be taken or an abort procedure can be initiated. Model-based diagnosis solutions, established using an in-depth analysis and understanding of the underlying physical processes, offer the advanced capability to quickly detect and isolate faults, identify their severity, and predict their effects on system performance. We develop a physics-based model of a cryogenic propellant loading system, which describes the complex dynamics of liquid hydrogen filling from a storage tank to an external vehicle tank, as well as the influence of different faults on this process. The model takes into account the main physical processes such as highly nonequilibrium condensation and evaporation of the hydrogen vapor, pressurization, and also the dynamics of liquid hydrogen and vapor flows inside the system in the presence of helium gas. Since the model incorporates multiple faults in the system, it provides a suitable framework for model-based diagnostics and prognostics algorithms. Using this model, we analyze the effects of faults on the system, derive symbolic fault signatures for the purposes of fault isolation, and perform fault identification using a particle filter approach. We demonstrate the detection, isolation, and identification of a number of faults using simulation-based experiments.

Daigle, Matthew John↗
DOE OSTI2026

Energy-conserving contact dynamics of nonspherical rigid-body particles

Understanding the contact dynamics of nonspherical particles is crucial for accurately modeling colloidal and granular systems where shape anisotropy dictates structural organization and transport properties. We here introduce an energy-conserving contact dynamics framework for arbitrary convex rigid-body particles by implementing vertex–boundary interactions in 2D and vertex–surface and edge–edge detection in 3D. The established formulation enables continuous force evaluation and prevents particle overlap while conserving total energy during translational and rotational motion. We demonstrate the framework’s stability and its utility to capture packing behavior, anisotropic diffusion, and equations of state of polygonal and polyhedral particles as examples. The framework establishes a robust and extensible foundation for investigating nonequilibrium dynamics of complex nonspherical particulate systems, enabling enhanced understanding of phenomena across spatiotemporal scales in self- and directed-assembly, granular flows, and hydrodynamics, potentially coupled with interactions that represent underlying physical mechanisms.

Discrete element method↗
NASA NTRS2000

A Historical Perspective on Dynamics Testing at the Langley Research Center

The experience and advancement of Structural dynamics testing for space system applications at the Langley Research Center of the National Aeronautics and Space Administration (NASA) over the past four decades is reviewed. This experience began in the 1960's with the development of a technology base using a variety of physical models to explore dynamic phenomena and to develop reliable analytical modeling capability for space systems. It continued through the 1970's and 80's with the development of rapid, computer-aided test techniques, the testing of low-natural frequency, gravity-sensitive systems, the testing of integrated structures with active flexible motion control, and orbital flight measurements, It extended into the 1990's where advanced computerized system identification methods were developed for estimating the dynamic states of complex, lightweight, flexible aerospace systems, The scope of discussion in this paper includes ground and flight tests and summarizes lessons learned in both successes and failures.

Horta, Lucas G.↗
NASA NTRS2013

The Mission Accessible Near-Earth Objects Survey (MANOS)

Near‐Earth objects (NEOs) are essential to understanding the origin of the Solar System. Their relatively small sizes and complex dynamical histories make them excellent laboratories for studying ongoing Solar System processes. The proximity of NEOs to Earth makes them favorable targets for space missions. In addition, knowledge of their physical properties is crucial for impact hazard assessment. However, in spite of their importance to science, exploration, and planetary defense, a representative sample of physical characteristics for sub‐km NEOs does not exist. Here we present the Mission Accessible Near‐Earth Objects Survey (MANOS), a multi‐year survey of subkm NEOs that will provide a large, uniform catalog of physical properties (light curves + colors + spectra + astrometry), representing a 100‐fold increase over the current level of NEO knowledge within this size range. This survey will ultimately characterize more than 300 mission‐accessible NEOs across the visible and near‐infrared ranges using telescopes in both the northern and southern hemispheres. MANOS has been awarded 24 nights per semester for the next three years on NOAO facilities including Gemini North and South, the Kitt Peak Mayall 4m, and the SOAR 4m. Additional telescopic assets available to our team include facilities at Lowell Observatory, the University of Hawaii 2.2m, NASA's IRTF, and the Magellan 6.5m telescopes. Our focus on sub‐km sizes and mission accessibility (dv < 7 km/s) is a novel approach to physical characterization studies and is possible through a regular cadence of observations designed to access newly discovered NEOs within days or weeks of first detection before they fade beyond observational limits. The resulting comprehensive catalog will inform global properties of the NEO population, advance scientific understanding of NEOs, produce essential data for robotic and spacecraft exploration, and develop a critical knowledge base to address the risk of NEO impacts. We intend to conduct this survey with complete transparency, publicly sharing our target lists and survey progress. We invite collaborative uses for these data as a way to broaden the scientific impact of this survey.

Abell, Paul↗
DOE OSTI2020

High Fidelity Simulations of a Methane-Oxygen Rotating Detonation Rocket Engine

The rotating detonation combustor (RDC) is an important realization of pressure gain combustion for practical applications. The RDC system is characterized by a highly unsteady flow field, with multiple reflected pressure waves following the strong detonations and the existence of partially-burnt gases entrained within the detonation annulus during the injector recovery process. While experimental efforts have provided macroscopic properties of an RDC with a given fuel-oxidizer mixture and geometry, limited optical access and reduced lifespan of flow-field diagnostic equipment constrain understanding of the mechanisms that lend to wave stability, controllability, and sustainability. To this end, high-fidelity numerical simulations of the Air Force Research Laboratory (AFRL) methane-oxygen rotating detonation rocket engine (RDRE) are performed to provide detailed insight into the detonation physics and anomalous behavior within the combustor. The results highlight the merit of high-fidelity numerical studies in analyzing the combustion processes and injector dynamics of a complex combustion system. The simulations capture the general wave behavior observed within the experimental studies. Three different operating conditions, with varying global equivalence ratio and system mass flow rate, are considered: (1) baseline configuration, (2) high equivalence ratio, and (3) high mass flow rate. The high mass flow rate case results in increased detonation wave strength whereas the high equivalence ratio results in increased deflagrative heat release. The high equivalence ratio case results in chaotic behavior with two pairs of counter-rotating detonation waves, whereas a single pair of co-rotating waves is observed in the baseline and high mass flow rate cases. Further, parasitic combustion of the reactant mixture ahead of the detonation wave diminishes its strength and reduces propagation speed to approximately 50-60\% of the Chapman-Jouguet (CJ) condition. In this work, a detailed analysis of the detonation wave behavior, injector dynamics, and the statistics of combustion parameters are presented.

Prakash, Supraj↗
DOE OSTI2017

Experiments and Analyses of Data Transfers Over Wide-Area Dedicated Connections

Dedicated wide-area network connections are increasingly employed in high-performance computing and big data scenarios. One might expect the performance and dynamics of data transfers over such connections to be easy to analyze due to the lack of competing traffic. However, non-linear transport dynamics and end-system complexities (e.g., multi-core hosts and distributed filesystems) can in fact make analysis surprisingly challenging. We present extensive measurements of memory-to-memory and disk-to-disk file transfers over 10 Gbps physical and emulated connections with 0–366 ms round trip times (RTTs). For memory-to-memory transfers, profiles of both TCP and UDT throughput as a function of RTT show concave and convex regions; large buffer sizes and more parallel flows lead to wider concave regions, which are highly desirable. TCP and UDT both also display complex throughput dynamics, as indicated by their Poincare maps and Lyapunov exponents. For disk-to-disk transfers, we determine that high throughput can be achieved via a combination of parallel I/O threads, parallel network threads, and direct I/O mode. Our measurements also show that Lustre filesystems can be mounted over long-haul connections using LNet routers, although challenges remain in jointly optimizing file I/O and transport method parameters to achieve peak throughput.

Rao, Nageswara S.↗
DOE OSTI2018

On Data Transfers Over Wide-Area Dedicated Connections

Dedicated wide-area network connections are employed in big data and high-performance computing scenarios, since the absence of cross-traffic promises to make it easier to analyze and optimize data transfers over them. However, nonlinear transport dynamics and end-system complexity due to multi-core hosts and distributed file systems make these tasks surprisingly challenging. We present an overview of methods to analyze memory and disk file transfers using extensive measurements over 10 Gbps physical and emulated connections with 0–366 ms round trip times (RTTs). For memory transfers, we derive performance profiles of TCP and UDT throughput as a function of RTT, which show concave regions in contrast to entirely convex regions predicted by previous models. These highly desirable concave regions can be expanded by utilizing large buffers and more parallel flows. We also present Poincar´e maps and Lyapunov exponents of TCP and UDT throughputtraces that indicate complex throughput dynamics. For disk file transfers, we show that throughput can be optimized using a combination of parallel I/O and network threads under direct I/O mode. Our initial throughput measurements of Lustre filesystems mounted over long-haul connections using LNet routers show convex profiles indicative of I/O limits.

Rao, Nageswara S.↗
DOE OSTI2015

Periodically sheared 2D Yukawa systems

We present non-equilibrium molecular dynamics simulation studies on the dynamic (complex) shear viscosity of a 2D Yukawa system. We have identified a non-monotonic frequency dependence of the viscosity at high frequencies and shear rates, an energy absorption maximum (local resonance) at the Einstein frequency of the system at medium shear rates, an enhanced collective wave activity, when the excitation is near the plateau frequency of the longitudinal wave dispersion, and the emergence of significant configurational anisotropy at small frequencies and high shear rates.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2018

Binding orientation and interaction of bile salt in its ternary complex with pancreatic lipase-colipase system

Highlights: • Molecular dynamic simulation of porcine lipase-colipase with bile salt is performed. • Interactions between lipase-colipase and bile salt are analyzed. • Ternary complex is stabilized by van der Waals interactions. • Binding orientation of bile salt micelle on lipase-colipase is modelled. The interfacial activity of pancreatic lipases (PL) depends on the presence of colipase and bile salt. The activity of PL is inhibited by micellar concentrations of bile salt which can be restored by the addition of colipase. Though the formation of 1:1:1 tertiary complex by lipase-colipase-bile salt micelle is well accepted, the residue-level interactions between lipase-colipase and bile salt are yet to be clearly understood. Molecular dynamic simulations of lipase-colipase complex, lipase and colipase were performed in the presence of a model bile salt, sodium taurocholate (NaTC), at its near-CMC and supra-micellar concentrations. From the interactions obtained from the molecular dynamic simulations, the ternary complex was modelled and compared with earlier reports. The analysis suggested that a micelle of NaTC consisting of nine monomers was formed at the concave groove between lipase and colipase chain and it mainly interacted with the fourth finger of colipase. This complex was mainly stabilized by van der Waals interactions. Interestingly, the C-terminal domain of lipase which holds the colipase did not show any significant role in formation or stabilization of NaTC micelle.

60 APPLIED LIFE SCIENCES↗