Search NASA⌕ Search

SEARCH · Search NASA

Results for “PATH INTEGRALS”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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

At least 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
NASA NTRS2012

Error Reduction Methods for Integrated-path Differential-absorption Lidar Measurements

We report new modeling and error reduction methods for differential-absorption optical-depth (DAOD) measurements of atmospheric constituents using direct-detection integrated-path differential-absorption lidars. Errors from laser frequency noise are quantified in terms of the line center fluctuation and spectral line shape of the laser pulses, revealing relationships verified experimentally. A significant DAOD bias is removed by introducing a correction factor. Errors from surface height and reflectance variations can be reduced to tolerable levels by incorporating altimetry knowledge and "log after averaging", or by pointing the laser and receiver to a fixed surface spot during each wavelength cycle to shorten the time of "averaging before log".

averging before log↗
DOE OSTI2020

Path integral Monte Carlo and density functional molecular dynamics simulations of warm dense MgSiO 3

In order to provide a comprehensive theoretical description of MgSiO 3 at extreme conditions, we combine results from path integral Monte Carlo and density functional molecular dynamics simulations and generate a consistent equation of state for this material. We consider a wide range of temperature and density conditions from 10 4 to 10 8 K and from 0.321 to 64.2 g/cm -3 (0.1- to 20-fold the ambient density). We study how the L and K shell electrons are ionized with increasing temperature and pressure. We derive the shock Hugoniot curve and compare with experimental results. Our Hugoniot curve is in good agreement with the experiments, and we predict a broad compression maximum that is dominated by the K shell ionization of all three nuclei while the peak compression ratio of 4.70 is obtained when the Si and Mg nuclei are ionized. To conclude, we analyze the heat capacity and structural properties of the liquid.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS2016

Development of an Airborne Triple-Pulse 2-Micron Integrated Path Differential Absorption Lidar (IPDA) for Simultaneous Airborne Column Measurements of Carbon Dioxide and Water Vapor in the Atmosphere

This presentation will provide status and details of an airborne 2-micron triple-pulse integrated path differential absorption (IPDA) lidar being developed at NASA Langley Research Center with support from NASA ESTO Instrument Incubator Program. The development of this active optical remote sensing IPDA instrument is targeted for measuring both atmospheric carbon dioxide and water vapor in the atmosphere from an airborne platform. This presentation will focus on the advancement of the 2-micron triple-pulse IPDA lidar development. Updates on the state-of-the-art triple-pulse laser transmitter will be presented including the status of seed laser locking, wavelength control, receiver and detector upgrades, laser packaging and lidar integration. Future plan for IPDA lidar system for ground integration, testing and flight validation will also be presented.

Singh, Upendra N.↗
NASA NTRS1987

Imaginary time path integral Monte Carlo route to rate coefficients for nonadiabatic barrier crossing

Nonadiabatic transitions are central to many areas of chemical and condensed matter physics, ranging from biological electron transfer to the optical properties of one-dimensional conductors. Here, a path integral Monte Carlo method is used to simulate such transitions, based on the observation that nonadiabatic rate coefficients are often dominated by saddle point trajectories that correspond to an imaginary time. Simple analytic theories can be used to continue these imaginary time correlation functions to determine rate coefficients. The advantages and drawbacks of this approach are discussed.

Wolynes, Peter G.↗
DOE OSTI2017

Path integral molecular dynamics for exact quantum statistics of multi-electronic-state systems

An exact approach to compute physical properties for general multi-electronic-state (MES) systems in thermal equilibrium is presented. The approach is extended from our recent progress on path integral molecular dynamics (PIMD), for quantum statistical mechanics when a single potential energy surface is involved. We first define an effective potential function that is numerically favorable for MES-PIMD and then derive corresponding estimators in MES-PIMD for evaluating various physical properties. Furthermore, its application to several representative one-dimensional and multi-dimensional models demonstrates that MES-PIMD in principle offers a practical tool in either of the diabatic and adiabatic representations for studying exact quantum statistics of complex/large MES systems when the Born-Oppenheimer approximation, Condon approximation, and harmonic bath approximation are broken.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Path-integral Monte Carlo study of particles obeying quantum mechanics and classical statistics

Ultracold atomic systems have been of great research interest in the past, with more recent attention being paid to systems of mixed species. In this work, we carry out nonperturbative path-integral Monte Carlo (PIMC) simulations of $N$ distinguishable particles at finite temperature, which can be thought of as an ultracold atomic system containing $N$ distinct species. We use the PIMC approach to calculate thermodynamic properties of particles interacting via hard-sphere and hard-cavity potentials. The first problem we study is a two-particle system interacting via a hard-sphere and hard-cavity interaction in order to test the effectiveness of two approximations for the thermal density matrix corresponding to these potentials. We then apply the PIMC method to a system of many hard-sphere particles under periodic boundary conditions at varying temperature in order to calculate the energy per particle, pressure, and specific heat of the system. We examine how finite-size effects impact the results of PIMC simulations of hard-sphere particles and when the thermodynamic limit has been reached. Finally, our results provide microscopic benchmarks for a system containing distinguishable particles, which can be thought of as a limiting case for ultracold atomic systems of mixed species.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS2012

Integrated Path Differential Absorption Lidar Optimizations Based on Pre-Analyzed Atmospheric Data for ASCENDS Mission Applications

In this paper a modeling method based on data reductions is investigated which includes pre analyzed MERRA atmospheric fields for quantitative estimates of uncertainties introduced in the integrated path differential absorption methods for the sensing of various molecules including CO2. This approach represents the extension of our existing lidar modeling framework previously developed and allows effective on- and offline wavelength optimizations and weighting function analysis to minimize the interference effects such as those due to temperature sensitivity and water vapor absorption. The new simulation methodology is different from the previous implementation in that it allows analysis of atmospheric effects over annual spans and the entire Earth coverage which was achieved due to the data reduction methods employed. The effectiveness of the proposed simulation approach is demonstrated with application to the mixing ratio retrievals for the future ASCENDS mission. Independent analysis of multiple accuracy limiting factors including the temperature, water vapor interferences, and selected system parameters is further used to identify favorable spectral regions as well as wavelength combinations facilitating the reduction in total errors in the retrieved XCO2 values.

Pliutau, Denis↗
NASA NTRS2016

2-Micron Triple-Pulse Integrated Path Differential Absorption Lidar Development for Simultaneous Airborne Column Measurements of Carbon Dioxide and Water Vapor in the Atmosphere

For more than 15 years, NASA Langley Research Center (LaRC) has contributed in developing several 2-micron carbon dioxide active remote sensors using the DIAL technique. Currently, an airborne 2-micron triple-pulse integrated path differential absorption (IPDA) lidar is under development at NASA LaRC. This paper focuses on the advancement of the 2-micron triple-pulse IPDA lidar development. Updates on the state-of-the-art triple-pulse laser transmitter will be presented including the status of wavelength control, packaging and lidar integration. In addition, receiver development updates will also be presented, including telescope integration, detection systems and data acquisition electronics. Future plan for IPDA lidar system for ground integration, testing and flight validation will be presented.

Singh, Upendra N.↗
NASA NTRS2013

Development of a Pulsed 2-Micron Integrated Path Differential Absorption Lidar for CO2 Measurement

Atmospheric carbon dioxide (CO2) is an important greenhouse gas that significantly contributes to the carbon cycle and global radiation budget on Earth. Active remote sensing of CO2 is important to address several limitations that contend with passive sensors. A 2-micron double-pulsed, Integrated Path Differential Absorption (IPDA) lidar instrument for ground and airborne atmospheric CO2 concentration measurements via direct detection method is being developed at NASA Langley Research Center. This active remote sensing instrument will provide an alternate approach of measuring atmospheric CO2 concentrations with significant advantages. A high energy pulsed approach provides high-precision measurement capability by having high signal-to-noise ratio level and unambiguously eliminates the contamination from aerosols and clouds that can bias the IPDA measurement. Commercial, on the shelf, components are implemented for the detection system. Instrument integration will be presented in this paper as well as a background for CO2 measurement at NASA Langley research Center

Singh, Upendra N.↗
DOE OSTI2025

The gravitational path integral from an observer’s point of view

One of the fundamental problems in quantum gravity is to describe the experience of a gravitating observer in generic spacetimes. In this paper, we develop a framework for describing non-perturbative physics relative to an observer using the gravitational path integral. We apply our proposal to an observer that lives in a closed universe and one that falls behind a black hole horizon. We find that the Hilbert space that describes the experience of the observer is much larger than the Hilbert space in the absence of an observer. In the case of closed universes, the Hilbert space is not one-dimensional, as calculations in the absence of the observer suggest. Rather, its dimension scales exponentially with ${G}_{N}^{-1}$. Similarly, from an observer’s perspective, the dimension of the Hilbert space in a two-sided black hole is increased. We compute various observables probing the experience of a gravitating observer in this Hilbert space. We find that an observer experiences non-trivial physics in the closed universe in contrast to what it would see in a one-dimensional Hilbert space. In the two-sided black hole setting, our proposal implies that non-perturbative corrections to effective field theory for an infalling observer are suppressed until times exponential in the black hole entropy, resolving a recently-raised puzzle in black hole physics. While the framework that we develop is exemplified in the toy-model of JT gravity, most of our analysis can be extended to higher dimensions and, in particular, to generic spacetimes not admitting a conventional holographic description, such as cosmological universes or black hole interiors.

2D gravity↗
DOE OSTI2017

Path integral Monte Carlo simulations of dense carbon-hydrogen plasmas

Carbon-hydrogen plasmas and hydrocarbon materials are of broad interest to laser shock experimentalists, high energy density physicists, and astrophysicists. Accurate equations of state (EOSs) of hydrocarbons are valuable for various studies from inertial confinement fusion to planetary science. By combining path integral Monte Carlo (PIMC) results at high temperatures and density functional theory molecular dynamics results at lower temperatures, we compute the EOSs for hydrocarbons from simulations performed at 1473 separate (ρ, T)-points distributed over a range of compositions. These methods accurately treat electronic excitation effects with neither adjustable parameter nor experimental input. PIMC is also an accurate simulation method that is capable of treating many-body interaction and nuclear quantum effects at finite temperatures. These methods therefore provide a benchmark-quality EOS that surpasses that of semi-empirical and Thomas-Fermi-based methods in the warm dense matter regime. By comparing our first-principles EOS to the LEOS 5112 model for CH, we validate the specific heat assumptions in this model but suggest that the Grüneisen parameter is too large at low temperatures. Based on our first-principles EOSs, we predict the principal Hugoniot curve of polystyrene to be 2%-5% softer at maximum shock compression than that predicted by orbital-free density functional theory and SESAME 7593. By investigating the atomic structure and chemical bonding of hydrocarbons, we show a drastic decrease in the lifetime of chemical bonds in the pressure interval from 0.4 to 4 megabar. We find the assumption of linear mixing to be valid for describing the EOS and the shock Hugoniot curve of hydrocarbons in the regime of partially ionized atomic liquids. We make predictions of the shock compression of glow-discharge polymers and investigate the effects of oxygen content and C:H ratio on its Hugoniot curve. In conclusion, our full suite of first-principles simulation results may be used to benchmark future theoretical investigations pertaining to hydrocarbon EOSs and should be helpful in guiding the design of future experiments on hydrocarbons in the gigabar regime.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS2015

Triple-Pulsed Two-Micron Integrated Path Differential Absorption Lidar: A New Active Remote Sensing Capability with Path to Space

The two-micron wavelength is suitable for monitoring atmospheric water vapor and carbon dioxide, the two most dominant greenhouse gases. Recent advances in 2-micron laser technology paved the way for constructing state-of-the-art lidar transmitters for active remote sensing applications. In this paper, a new triple-pulsed 2-micron integrated path differential absorption lidar is presented. This lidar is capable of measuring either two species or single specie with two different weighting functions, simultaneously and independently. Development of this instrument is conducted at NASA Langley Research Center. Instrument scaling for projected future space missions will be discussed.

Singh, Upendra N.↗
DOE OSTI2018

Using a monomer potential energy surface to perform approximate path integral molecular dynamics simulation of ab initio water at near-zero added cost

It is now established that nuclear quantum motion plays an important role in determining water's hydrogen bonding, structure, and dynamics. Such effects are important to include in density functional theory (DFT) based molecular dynamics simulation of water. The standard way of treating nuclear quantum effects, path integral molecular dynamics (PIMD), multiplies the number of energy/force calculations by the number of beads required. In this work we introduce a method whereby PIMD can be incorporated into a DFT simulation with little extra cost and little loss in accuracy. The method is based on the many body expansion of the energy and has the benefit of including a monomer level correction to the DFT energy. Our method calculates intramolecular forces using the highly accurate monomer potential energy surface developed by Partridge–Schwenke, which is cheap to evaluate. Intermolecular forces and energies are calculated with DFT only once per timestep using the centroid positions. We show how our method may be used in conjunction with a multiple time step algorithm for an additional speedup and how it relates to ring polymer contraction and other schemes that have been introduced recently to speed up PIMD simulations. We show that our method, which we call “monomer PIMD”, correctly captures changes in the structure of water found in a full PIMD simulation but at much lower computational cost.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2022

Correction of Path Integrated Attenuation Estimates Considering the Soil Moisture Effect for the Gpm Dual-Frequency Precipitation Radar

Spaceborne precipitation radars, including the Tropical Rainfall Measuring Mission’s Precipitation Radar (PR) and the Global Precipitation Measurement Mission’s Dual-Frequency Precipitation Radar (DPR), measure not only precipitation echoes but surface echoes as well, the latter of which are used to estimate the path-integrated attenuation (PIA) in the surface reference technique (SRT). In our previous study based on analyzing PR measurements, we found that attenuation-free surface backscattering cross sections (denoted by s0e) over land increased in the presence of precipitation. This behavior, called the soil moisture effect, causes an underestimate of the PIA by the SRT as the method does not explicitly consider this effect. In this study, measurements made by Ku-band Precipitation Radar (KuPR) and Ka-band Precipitation Radar (KaPR), which comprise the DPR, were analyzed to examine whether KuPR and KaPR exhibit similar dependencies on the soil moisture as does the PR. For both KuPR and KaPR, an increase in s0e was observed for a large portion of the land area, except for forests and deserts. Results from the Hitschfeld–Bordan (HB) method suggest that s0e increases with the surface precipitation rate for light precipitation events. Meanwhile, for heavy precipitation, owing to the degradation of the HB method, it is difficult to estimate s0e quantitatively. Thus, a correction method for PIA that considers the soil moisture effect was developed and implemented into the DPR standard algorithm. With this correction, the surface precipitation rate estimates increased by approximately 18%for KuPR and 15%for the normal scan of KaPR over land.

Shinta Seto↗
NASA NTRS2014

Airborne 2-Micron Double-Pulsed Integrated Path Differential Absorption Lidar for Column CO2 Measurement

Double-pulse 2-micron lasers have been demonstrated with energy as high as 600 millijouls and up to 10 Hz repetition rate. The two laser pulses are separated by 200 microseconds and can be tuned and locked separately. Applying double-pulse laser in DIAL system enhances the CO2 measurement capability by increasing the overlap of the sampled volume between the on-line and off-line. To avoid detection complicity, integrated path differential absorption (IPDA) lidar provides higher signal-to-noise ratio measurement compared to conventional range-resolved DIAL. Rather than weak atmospheric scattering returns, IPDA rely on the much stronger hard target returns that is best suited for airborne platforms. In addition, the IPDA technique measures the total integrated column content from the instrument to the hard target but with weighting that can be tuned by the transmitter. Therefore, the transmitter could be tuned to weight the column measurement to the surface for optimum CO2 interaction studies or up to the free troposphere for optimum transport studies. Currently, NASA LaRC is developing and integrating a double-Pulsed 2-micron direct detection IPDA lidar for CO2 column measurement from an airborne platform. The presentation will describe the development of the 2-micron IPDA lidar system and present the airborne measurement of column CO2 and will compare to in-situ measurement for various ground target of different reflectivity.

Singh, Upendra N.↗
DOE OSTI2022

Path integral Monte Carlo approach to the structural properties and collective excitations of liquid $$^3{\text {He}}$$ without fixed nodes

Abstract Due to its nature as a strongly correlated quantum liquid, ultracold helium is characterized by the nontrivial interplay of different physical effects. Bosonic $$^4{\text {He}}$$ 4 He exhibits superfluidity and Bose-Einstein condensation. Its physical properties have been accurately determined on the basis of ab initio path integral Monte Carlo (PIMC) simulations. In contrast, the corresponding theoretical description of fermionic $$^3{\text {He}}$$ 3 He is severely hampered by the notorious fermion sign problem, and previous PIMC results have been derived by introducing the uncontrolled fixed-node approximation. In this work, we present extensive new PIMC simulations of normal liquid $$^3{\text {He}}$$ 3 He without any nodal constraints. This allows us to to unambiguously quantify the impact of Fermi statistics and to study the effects of temperature on different physical properties like the static structure factor $$S({\mathbf {q}})$$ S ( q ) , the momentum distribution $$n({\mathbf {q}})$$ n ( q ) , and the static density response function $$\chi ({\mathbf {q}})$$ χ ( q ) . In addition, the dynamic structure factor $$S({\mathbf {q}},\omega )$$ S ( q , ω ) is rigorously reconstructed from imaginary-time PIMC data. From simulations of $$^3{\text {He}}$$ 3 He , we derived the familiar phonon–maxon–roton dispersion function that is well-known for $$^4{\text {He}}$$ 4 He and has been reported previously for two-dimensional $$^3{\text {He}}$$ 3 He films (Nature 483:576–579 (2012)). The comparison of our new results for both $$S({\mathbf {q}})$$ S ( q ) and $$S({\mathbf {q}},\omega )$$ S ( q , ω ) with neutron scattering measurements reveals an excellent agreement between theory and experiment.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

DL_POLY Quantum 2.0: A modular general-purpose software for advanced path integral simulations

DL_POLY Quantum 2.0, a vastly expanded software based on DL_POLY Classic 1.10, is a highly parallelized computational suite written in FORTRAN77 with a modular structure for incorporating nuclear quantum effects into large-scale/long-time molecular dynamics simulations. This is achieved by presenting users with a wide selection of state-of-the-art dynamics methods that utilize the isomorphism between a classical ring polymer and Feynman’s path integral formalism of quantum mechanics. Here, the flexible and user-friendly input/output handling system allows the control of methodology, integration schemes, and thermostatting. DL_POLY Quantum is equipped with a module specifically assigned for calculating correlation functions and printing out the values for sought-after quantities, such as dipole moments and center-of-mass velocities, with packaged tools for calculating infrared absorption spectra and diffusion coefficients.

36 MATERIALS SCIENCE↗