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At least 19 records

Impact of moderate pump–Stokes chirp on femtosecond coherent anti-Stokes Raman scattering spectra

The effects of inducing moderate chirp in the pump and Stokes beams in chirped-probe-pulse femtosecond coherent anti-Stokes Raman scattering (CARS) spectroscopy are discussed. This is an important issue for measurements in high-pressure systems where the CARS beams must be transmitted through glass of significant thickness to reach the probe volume of interest. The effects were investigated both experimentally, by inserting disks of SF-11 glass into the pump and Stokes beam paths, and theoretically, by incorporating pulse chirp into our time-dependent density matrix (TDDM) simulations. Experimentally, we found that inducing moderate pump and Stokes chirp produced significant spectral narrowing of the nonresonant four-wave mixing contribution to the CARS signal, and this allowed us to control the resonant excitation bandwidth to eliminate interferences from neighboring species. The temperature measurement accuracy and precision were essentially unchanged with respect to the unchirped pump and Stokes case. The effect of moderate pump and Stokes chirp on the narrowing of the Raman excitation efficiency envelope was investigated by solving the full set of TDDM through direct numerical integration. The numerical efficiency of the solutions was enhanced dramatically by developing a parallel version of the TDDM code. The calculated Raman excitation efficiency profile was incorporated in our phenomenological spectral fitting codes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

A comparative study of Full Navier-Stokes and Reduced Navier-Stokes analyses for separating flows within a diffusing inlet S-duct

A three-dimensional implicit Full Navier-Stokes (FNS) analysis and a 3D Reduced Navier Stokes (RNS) initial value space marching solution technique has been applied to a class of separated flow problems within a diffusing S-duct configuration characterized by vortex-liftoff. Both the FNS and the RNS solution technique were able to capture the overall flow physics of vortex lift-off, and gave remarkably similar results which agreed reasonably well with the experimental measured averaged performance parameters of engine face total pressure recovery and distortion. However, the Full Navier-Stokes and Reduced Navier-Stokes also consistently predicted separation further downstream in the M2129 inlet S-duct than was indicated by experimental data, thus compensating errors were present in the two Navier-Stokes analyses. The difficulties encountered in the Navier-Stokes separations analyses of the M2129 inlet S-duct center primarily on turbulence model issues, and these focused on two distinct but different phenomena, namely, (1) characterization of low skin friction adverse pressure gradient flows, and (2) description of the near wall behavior of flows characterized by vortex lift-off.

Anderson, B. H.↗

Incompressible Navier-Stokes and parabolized Navier-Stokes solution procedures and computational techniques

Recent developments with finite-difference techniques are emphasized. The quotation marks reflect the fact that any finite discretization procedure can be included in this category. Many so-called finite element collocation and galerkin methods can be reproduced by appropriate forms of the differential equations and discretization formulas. Many of the difficulties encountered in early Navier-Stokes calculations were inherent not only in the choice of the different equations (accuracy), but also in the method of solution or choice of algorithm (convergence and stability, in the manner in which the dependent variables or discretized equations are related (coupling), in the manner that boundary conditions are applied, in the manner that the coordinate mesh is specified (grid generation), and finally, in recognizing that for many high Reynolds number flows not all contributions to the Navier-Stokes equations are necessarily of equal importance (parabolization, preferred direction, pressure interaction, asymptotic and mathematical character). It is these elements that are reviewed. Several Navier-Stokes and parabolized Navier-Stokes formulations are also presented.

Rubin, S. G.↗

A comparative study of full Navier-Stokes and Reduced Navier-Stokes analyses for separating flows within a diffusing inlet S-duct

A three-dimensional implicit Full Navier-Stokes (FNS) analysis and a 3D Reduced Navier-Stokes (RNS) initial value space marching solution technique has been applied to a class of separate flow problems within a diffusing S-duct configuration characterized as vortex-liftoff. Both Full Navier-Stokes and Reduced Navier-Stokes solution techniques were able to capture the overall flow physics of vortex lift-off, however more consideration must be given to the development of turbulence models for the prediction of the locations of separation and reattachment. This accounts for some of the discrepancies in the prediction of the relevant inlet distortion descriptors, particularly circumferential distortion. The 3D RNS solution technique adequately described the topological structure of flow separation associated with vortex lift-off.

Anderson, B. H.↗

NSFnets (Navier-Stokes flow nets): Physics-informed neural networks for the incompressible Navier-Stokes equations

In the last 50 years there has been a tremendous progress in solving numerically the Navier-Stokes equations using finite differences, finite elements, spectral, and even meshless methods. Yet, in many real cases, we still cannot incorporate seamlessly (multi-fidelity) data into existing algorithms, and for industrial-complexity applications the mesh generation is time consuming and still an art. Moreover, solving ill-posed problems (e.g., lacking boundary conditions) or inverse problems is often prohibitively expensive and requires different formulations and new computer codes. Here, we employ physics-informed neural networks (PINNs), encoding the governing equations directly into the deep neural network via automatic differentiation, to overcome some of the aforementioned limitations for simulating incompressible laminar and turbulent flows. We develop the Navier-Stokes flow nets (NSFnets) by considering two different mathematical formulations of the Navier-Stokes equations: the velocity-pressure (VP) formulation and the vorticity-velocity (VV) formulation. Since this is a new approach, we first select some standard benchmark problems to assess the accuracy, convergence rate, computational cost and flexibility of NSFnets; analytical solutions and direct numerical simulation (DNS) databases provide proper initial and boundary conditions for the NSFnet simulations. The spatial and temporal coordinates are the inputs of the NSFnets, while the instantaneous velocity and pressure fields are the outputs for the VP-NSFnet, and the instantaneous velocity and vorticity fields are the outputs for the VV-NSFnet. This is unsupervised learning and, hence, no labeled data are required beyond boundary and initial conditions and the fluid properties. The residuals of the VP or VV governing equations, together with the initial and boundary conditions, are embedded into the loss function of the NSFnets. No data is provided for the pressure to the VP-NSFnet, which is a hidden state and is obtained via the incompressibility constraint without extra computational cost. Unlike the traditional numerical methods, NSFnets inherit the properties of neural networks (NNs), hence the total error is composed of the approximation, the optimization, and the generalization errors. Here, we empirically attempt to quantify these errors by varying the sampling (“residual”) points, the iterative solvers, and the size of the NN architecture. For the laminar flow solutions, we show that both the VP and the VV formulations are comparable in accuracy but their best performance corresponds to different NN architectures. The initial convergence rate is fast but the error eventually saturates to a plateau due to the dominance of the optimization error. For the turbulent channel flow, we show that NSFnets can sustain turbulence at , but due to expensive training we only consider part of the channel domain and enforce velocity boundary conditions on the subdomain boundaries provided by the DNS data base. We also perform a systematic study on the weights used in the loss function for balancing the data and physics components, and investigate a new way of computing the weights dynamically to accelerate training and enhance accuracy. In the last part, we demonstrate how NSFnets should be used in practice, namely for ill-posed problems with incomplete or noisy boundary conditions as well as for inverse problems. We obtain reasonably accurate solutions for such cases as well without the need to change the NSFnets and at the same computational cost as in the forward well-posed problems. As a result, we also present a simple example of transfer learning that will aid in accelerating the training of NSFnets for different parameter settings.

97 MATHEMATICS AND COMPUTING↗

Extracting the Frequency-Dependent Dynamic Stokes Shift from Two-Dimensional Electronic Spectra with Prominent Vibrational Coherences

The dynamic Stokes shift is a common means for characterizing ultrafast solvation dynamics of electronically excited states. Here we extract the excitation frequency-dependent dynamic Stokes shift from two-dimensional electronic spectra (2DES) of cresyl violet, a molecule with a well-defined vibronic progression. The extracted dynamic Stokes shift function, S(t), exhibits oscillatory behavior, and the oscillatory components are assigned to intramolecular vibrational modes through DFT and TD-DFT calculations. Here, the well-characterized oscillations are incorporated into the fitting procedure of S(t). The excitation frequency dependence of the ultrafast response is examined through the analysis of S(t) obtained from slices taken at different excitation frequencies of the 2DES spectra. The extracted ultrafast timescales range from 36 to 98 fs, and we interpret the frequency dependence of the timescales in the context of other dynamic processes that also lead to lineshape changes in the 2DES spectrum, such as vibrational energy relaxation and spectral diffusion. Through comparison of the extracted timescales, we find that the fastest timescales are extracted over a range of excitation frequencies, where contributions from vibrational relaxation and spectral diffusion can be minimized.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Towards a Quantum Algorithm for the Incompressible Nonlinear Navier-Stokes Equations

In this work, we present novel concepts for quantum algorithms to solve transient, nonlinear partial differential equations (PDEs). The challenge lies in how to effectively represent, encode, process, and evolve the nonlinear system of PDEs on quantum computers. We will discuss the new techniques using the incompressible Navier-Stokes equations as an example, because it represents the fundamental nonlinear feature and yet removes certain complexity in physics, allowing us to focus on the design of quantum algorithms. Previous attempts solving nonlinear PDEs in quantum computation have often involved storing multiple copies of solutions or employing linearizations. Neither is practical due to exponential scaling with evolution time or insufficient solution accuracy. We propose a new framework based on matrix product states (MPSs) and matrix product operators (MPOs), in addition to the Krylov subspace methods. For example, the solution variables of the Navier-Stokes equations are represented by MPSs, and the linear and nonlinear terms are processed by MPOs. The time evolution of the operators is attained by a fast-forwarding algorithm using Krylov subspace methods. Furthermore, we discuss various techniques for efficient encoding of MPSs, measurement reduction for MPOs, and use of tensor operations to treat multi-variate, multi-physics characteristics of Navier-Stokes.

Gopalakrishnan Meena, Murali [ORNL] (ORCID:0000000↗

Detection of the BICT State in a Borafluorene with High Stokes Shift Fluorescence

Four-coordinate aryl borafluorenes with boron–oxygen and boron–nitrogen dative bonds can exhibit very large fluorescence Stokes shifts. The large Stokes shifts are hypothesized to arise from cleavage of the boron-donor dative bond in the excited state, via a mechanism called bond-cleavage-induced intramolecular charge transfer (BICT). The primary goal of this current investigation is to directly observe the BICT state by performing transient absorption spectroscopy (TAS) on four-coordinate borafluorenes, which have improved optical stability. A novel four-coordinate aryl borafluorene was synthesized which features a dative B–O bond and two tert-butyl moieties on the aryl ring. TAS of the new borafluorene is consistent with the existence of a single, three-coordinate species in the excited state, as predicted by the BICT hypothesis. In conclusion, the TAS data is supported by fluorescence lifetime measurements and DFT calculations.

Absorption↗

Simultaneous observation of rotational coherent Stokes Raman scattering and coherent anti-Stokes Raman scattering in air and nitrogen

Rotational coherent Stokes Raman scattering (CSRS) and coherent anti-Stokes Raman scattering (CARS) in air and in nitrogen were observed simultaneously by using broadband generation and detection. In the broadband technique used, the entire CARS and CSRS spectrum was generated in a single laser pulse; the CSRS and CARS signals were dispersed by a spectrograph and detected simultaneously by an optical multichannel analyzer. A three-dimensional phase-matching geometry was used to achieve spatial resolution of the CSRS and CARS beams from the input beams. Under resonant conditions, similar experiments may provide a means of investigating the possible interaction between the CSRS and CARS processes in driving the rotational levels.

Snow, J. B.↗

Incompressible Navier-Stokes and parabolized Navier-Stokes formulations and computational techniques

The differential formulations and computational techniques currently used for the incompressible Navier-Stokes (NS) and parabolic Navier-Stokes (PNS) equations are reviewed. In particular, attention is given to problems associated with the choice of difference equations, the method of solution and the choice of algorithm, the coupling of dependent variables and discretized equations, the application of boundary conditions, and grid generation. A new composite velocity NS and PNS formulation in (u,v,p) variables is presented, and the applicability of a 'forward' difference global pressure iteration for the (u,v,p) PNS system is demonstrated.

Rubin, S. G.↗

Observation of intense Stokes and anti-Stokes lines in CH4 pumped by 355 nm of a Nd:YAG laser

The stimulated Raman scattering (SRS) and four-wave mixing (FWM) processes are studied in detail in CH4 gas pumped by the third-harmonic of Nd:YAG laser at 355 nm. The conversion efficiency and average output energy are measured for the various Stokes and anti-Stokes lines at different experimental conditions. The threshold input energy at various CH4 pressures is calculated for the unguided and capillary waveguide Raman cells. The calculated values for the capillary case are compared with the measured values at different CH4 pressures and the two results are in good agreement.

Sentrayan, K.↗

Collaborative Research: Louis Stokes Regional Center of Excellence: Louis Stokes Midwest Regional Center of Excellence (LSMRCE) for Broadening Participation in STEM

The Louis Stokes Midwest Regional Center of Excellence (LSMRCE) for Broadening Participation in STEM, a partnership of Chicago State University (CSU), aimed to increase the number of underrepresented minority (URM) students graduating with science, technology, engineering, and math (STEM) degrees and matriculating into graduate STEM programs. As a member institution of the LSMRCE, Fermi Research Alliance, LLC, (Fermilab) looked to support its continued mission of increasing URM student participation in its Summer Internship in Science and Technology (SIST) internship program. The program provided URMs with access to research skills development, mentoring and professionalization activities via paid, summer research internships at Fermilab. Students received instruction and mentoring while gaining exposure to a global laboratory workforce and community with diverse academic and professional expertise. In addition, students established professional relationships and networked with senior researchers, early career scientists, technical professionals, post-docs and other undergraduate interns to help forge collaboration, innovation and mentoring opportunities at Fermilab and LSMRCE partner institutions

99 GENERAL AND MISCELLANEOUS↗

A Moving Embedded Boundary Approach for the Compressible Navier-Stokes Equations in a Block-Structured Adaptive Refinement Framework

A computational technique has been developed to perform compressible flow simulations involving moving boundaries using an embedded boundary approach within the block-structured adaptive mesh refinement (SAMR) framework of AMReX [1], [91], [92]. We leverage the SAMR capability to obtain quantitatively accurate results whilst using robust, second-order finite volume schemes. A conservative, unsplit, cut-cell approach is utilized and a ghost-cell approach is developed for computing the flux on the moving, embedded boundary faces. A third-order least-squares formulation has been developed to compute the wall velocity gradients, and was found to significantly improve the performance of the solver in terms of the quantitative comparison of surface quantities such as the skin friction coefficient. Various test cases are performed to validate the method, and compared with analytical, experimental, and other numerical results in literature. Inviscid and viscous test cases are performed that span a wide regime of flow speeds - acoustic (harmonically pulsating sphere), smooth flows (expansion fan created by a receding piston) and flows with shocks (shock-cylinder interaction, shock-wedge interaction, pitching NACA 0012 airfoil and shock-cone interaction). A closed system with moving boundaries - an oscillating piston in a cylinder, showed that the percentage error in mass within the system decreases with refinement, demonstrating that the numerical scheme is conservative with grid refinement, but is not discretely conservative. Viscous test cases involve that of a horizontally moving cylinder at Re = 40, an inline oscillating cylinder at Re = 100, and a transversely oscillating cylinder at Re = 185. The judicious use of adaptive mesh refinement with appropriate refinement criteria to capture the regions of interest leads to well-resolved flow features, and good quantitative comparison is observed with the results available in literature.

adaptive refinement↗

Distinguishing non-resonant four-wave-mixing noise in coherent stokes and anti-stokes Raman scattering

A method of examining a sample comprises exposing the sample to a pump pulse of electromagnetic radiation for a first period of time, exposing the sample to a stimulant pulse of electromagnetic radiation for a second period of time which overlaps in time with at least a portion of the first exposing, to produce a signal pulse of electromagnetic radiation for a third period of time, and interfering the signal pulse with a reference pulse of electromagnetic radiation, to determine which portions of the signal pulse were produced during the exposing of the sample to the stimulant pulse. The first and third periods of time are each greater than the second period of time.

Marks, Daniel L.↗

Simulation of Fluid Flow and Collection Efficiency at Low Stokes Number

Numerical simulations of fluid flow and collection efficiency for a Science Engineering Associates (SEA) Robust probe are presented. The cases cover a range of freestream velocity from 10-135 m/s, and particle sizes from 1-200 µm. This combination produces results for Stokes numbers in the range of 0.07-1092. A blended modified Stokes (defined in the paper) is introduced which covers a range of 0.07-146. Of particular interest is the collection efficiency of the sensing element (a forward-facing half-pipe), Etot, in the low Stokes number regime. It was observed that the collection efficiency of the sensing area approached one for large Stokes numbers (>100) as expected. As blended modified Stokes number approached one, the Etot dropped to approximately 0.5. By blended modified Stokes numbers of 0.3, the Etot has dropped to essentially zero. Plotting collection versus blended modified Stokes number, the different freestream velocities collapsed quite well on to a single curve. The paper presents a discussion on the flowfield and local collection efficiency, beta, in an effort to explain the predictions. Of particular interest is what is essentially a shadow zone in plain sight. As the Stokes number is reduced, the local beta along the centerline of the half-pipe goes to zero. This occurs at Stokes numbers where the overall collection, Etot, is still appreciable. An empirical relation was developed to allow for corrected collection values at low Stokes numbers. The correlation remains within 2% for blended modified Stokes numbers above 1, and within 6% for all cases.

Instrumentation↗

Simulation of Fluid Flow and Collection Efficiency at Low Stokes Number

Numerical simulations of fluid flow and collection efficiency for a Science Engineering Associates (SEA) Robust probe are presented. The cases cover a range of freestream velocity from 10-135 m/s, and particle sizes from 1-200 µm. This combination produces results for Stokes numbers in the range of 0.07-1092. A blended modified Stokes (defined in the paper) is introduced which covers a range of 0.07-146. Of particular interest is the collection efficiency of the sensing element (a forward-facing half-pipe), Etot, in the low Stokes number regime. It was observed that the collection efficiency of the sensing area approached one for large Stokes numbers (>100) as expected. As blended modified Stokes number approached one, the Etot dropped to approximately 0.5. By blended modified Stokes numbers of 0.3, the Etot has dropped to essentially zero. Plotting collection versus blended modified Stokes number, the different freestream velocities collapsed quite well on to a single curve. The paper presents a discussion on the flowfield and local collection efficiency, beta, in an effort to explain the predictions. Of particular interest is what is essentially a shadow zone in plain sight. As the Stokes number is reduced, the local beta along the centerline of the half-pipe goes to zero. This occurs at Stokes numbers where the overall collection, Etot, is still appreciable. An empirical relation was developed to allow for corrected collection values at low Stokes numbers. The correlation remains within 2% for blended modified Stokes numbers above 1, and within 6% for all cases.

Instrumentation↗