Search NASA⌕ Search

SEARCH · Search NASA

Results for “Angular Reference”

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 451 records · Page 25
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Angular dependence of the response of the nanoDot OSLD system for measurements at depth in clinical megavoltage beams

Purpose: The purpose of this investigation was to assess the angular dependence of a commercial optically stimulated luminescence dosimeter (OSLD) dosimetry system in MV x-ray beams at depths beyondd{sub max} and to find ways to mitigate this dependence for measurements in phantoms. Methods: Two special holders were designed which allow a dosimeter to be rotated around the center of its sensitive volume. The dosimeter's sensitive volume is a disk, 5 mm in diameter and 0.2 mm thick. The first holder rotates the disk in the traditional way. It positions the disk perpendicular to the beam (gantry pointing to the floor) in the initial position (0°). When the holder is rotated the angle of the disk towards the beam increases until the disk is parallel with the beam (“edge on,” 90°). This is referred to as Setup 1. The second holder offers a new, alternative measurement position. It positions the disk parallel to the beam for all angles while rotating around its center (Setup 2). Measurements with five to ten dosimeters per point were carried out for 6 MV at 3 and 10 cm depth. Monte Carlo simulations using GEANT4 were performed to simulate the response of the active detector material for several angles. Detector and housing were simulated in detail based on microCT data and communications with the manufacturer. Various material compositions and an all-water geometry were considered. Results: For the traditional Setup 1 the response of the OSLD dropped on average by 1.4% ± 0.7% (measurement) and 2.1% ± 0.3% (Monte Carlo simulation) for the 90° orientation compared to 0°. Monte Carlo simulations also showed a strong dependence of the effect on the composition of the sensitive layer. Assuming the layer to completely consist of the active material (Al{sub 2}O{sub 3}) results in a 7% drop in response for 90° compared to 0°. Assuming the layer to be completely water, results in a flat response within the simulation uncertainty of about 1%. For the new Setup 2, measurements and Monte Carlo simulations found the angular dependence of the dosimeter to be below 1% and within the measurement uncertainty. Conclusions: The dosimeter system exhibits a small angular dependence of approximately 2% which needs to be considered for measurements involving other than normal incident beams angles. This applies in particular to clinicalin vivo measurements where the orientation of the dosimeter is dictated by clinical circumstances and cannot be optimized as otherwise suggested here. When measuring in a phantom, the proposed new setup should be considered. It changes the orientation of the dosimeter so that a coplanar beam arrangement always hits the disk shaped detector material from the thin side and thereby reduces the angular dependence of the response to within the measurement uncertainty of about 1%. This improvement makes the dosimeter more attractive for clinical measurements with multiple coplanar beams in phantoms, as the overall measurement uncertainty is reduced. Similarly, phantom based postal audits can transition from the traditional TLD to the more accurate and convenient OSLD.

61 RADIATION PROTECTION AND DOSIMETRY↗
NASA NTRS1984

Submilliarcsecond VLBI Using Compact Close Pairs of Radio Sources: Error Analysis

The potential accuracy attainable for (delta) VLBI positional measurements (submilliarc second level) is reached by simultaneously observing pairs of compact radio sources whose angular separation are smaller than the beamwidth of each antenna. Simultaneous (delta) VLBI (SVLBI) enables significant cancellation of measurement errors. Solar plasma is the dominant fluctuating error source in SVLBI positional measurements since there is enhanced cancellation of the troposphere and ionosphere, and complete cancellation of oscillator instabilities. Of the nonfluctuating error sources, errors due to universal time predominate. By performing SVLBI experiments over several years with many different close pairs of radio sources, limits can be placed on reference frame stability. Intrinsic properties of the sources, such as source structure and proper motion, will limit measurements. The SVLBI differential phase and corruptive noise sources will be discussed here along with estimated results.

Morabito, D. D.↗
NASA NTRS1992

High accuracy fuel flowmeter. Phase 2C and 3: The mass flowrate calibration of high accuracy fuel flowmeters

A facility for the precise calibration of mass fuel flowmeters and turbine flowmeters located at AMETEK Aerospace Products Inc., Wilmington, Massachusetts is described. This facility is referred to as the Test and Calibration System (TACS). It is believed to be the most accurate test facility available for the calibration of jet engine fuel density measurement. The product of the volumetric flow rate measurement and the density measurement, results in a true mass flow rate determination. A dual-turbine flowmeter was designed during this program. The dual-turbine flowmeter was calibrated on the TACS to show the characteristics of this type of flowmeter. An angular momentum flowmeter was also calibrated on the TACS to demonstrate the accuracy of a true mass flowmeter having a 'state-of-the-art' design accuracy.

Craft, D. William↗
DOE OSTI2021

Scattering amplitudes for monopoles: pairwise little group and pairwise helicity

On-shell methods are particularly suited for exploring the scattering of electrically and magnetically charged objects, for which there is no local and Lorentz invariant Lagrangian description. In this paper we show how to construct a Lorentz-invariant S-matrix for the scattering of electrically and magnetically charged particles, without ever having to refer to a Dirac string. A key ingredient is a revision of our fundamental understanding of multi-particle representations of the Poincaré group. Surprisingly, the asymptotic states for electric-magnetic scattering transform with an additional little group phase, associated with pairs of electrically and magnetically charged particles. The corresponding “pairwise helicity” is identified with the quantized “cross product” of charges, e 1 g 2 - e 2 g 1 , for every charge-monopole pair, and represents the extra angular momentum stored in the asymptotic electromagnetic field. We define a new kind of pairwise spinor-helicity variable, which serves as an additional building block for electric-magnetic scattering amplitudes. We then construct the most general 3-point S-matrix elements, as well as the full partial wave decomposition for the 2 → 2 fermion-monopole S-matrix. In particular, we derive the famous helicity flip in the lowest partial wave as a simple consequence of a generalized spin-helicity selection rule, as well as the full angular dependence for the higher partial waves. Our construction provides a significant new achievement for the on-shell program, succeeding where the Lagrangian description has so far failed.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS1972

Comments on the figure of the moon from Apollo landmark tracking.

The selenographic positions of the observed lunar features are solved for, or estimated directly from, angular measurements made from the orbiting spacecraft (Apollo missions 8, 10, 11, 12, 14, and 15) to the landmark, using least-squares techniques. It appears that the radius values derived from the Apollo landmark data provide some proof of the existence of a displacement between the center of figure and center of mass of the moon along the earth-moon line. In addition, all three components of the estimated crater locations should be useful toward establishing a selenodetic reference system for interpreting or reducing earth-based observation data.

Wollenhaupt, W. R.↗
NASA NTRS1987

Short baseline phase delay interferometry

The high precision of the phase delay data type allows angular navigation accuracy on relatively short baselines to compete with the angular accuracy achieved with long baseline group delay measurements. Differential phase delay observations of close quasar pairs on both a 5.9-km baseline (DSS 12-DSS 13) and a 253-km baseline (DSS 13-Owens Valley Radio Observatory) have been performed to study the potential navigational precision and accuracy of the short baseline interferometry. As a first step toward demonstration of a connected element system at Goldstone, the DSS 12-DSS 13 baseline was operated coherently, distributing a common frequency reference via a recently installed fiber optic cable. The observed phase delay residuals of about 10 psec or less on both baselines appear to be dominated by short term troposphere fluctuations, and correspond to navigational accuracies of well below 50 nrad for the 253-km baseline. Additional experiments will be required to probe the full range of systematic errors.

Edwards, C. D.↗
DOE OSTI2012

Noise spatial nonuniformity and the impact of statistical image reconstruction in CT myocardial perfusion imaging

Purpose: To achieve high temporal resolution in CT myocardial perfusion imaging (MPI), images are often reconstructed using filtered backprojection (FBP) algorithms from data acquired within a short-scan angular range. However, the variation in the central angle from one time frame to the next in gated short scans has been shown to create detrimental partial scan artifacts when performing quantitative MPI measurements. This study has two main purposes. (1) To demonstrate the existence of a distinct detrimental effect in short-scan FBP, i.e., the introduction of a nonuniform spatial image noise distribution; this nonuniformity can lead to unexpectedly high image noise and streaking artifacts, which may affect CT MPI quantification. (2) To demonstrate that statistical image reconstruction (SIR) algorithms can be a potential solution to address the nonuniform spatial noise distribution problem and can also lead to radiation dose reduction in the context of CT MPI. Methods: Projection datasets from a numerically simulated perfusion phantom and an in vivo animal myocardial perfusion CT scan were used in this study. In the numerical phantom, multiple realizations of Poisson noise were added to projection data at each time frame to investigate the spatial distribution of noise. Images from all datasets were reconstructed using both FBP and SIR reconstruction algorithms. To quantify the spatial distribution of noise, the mean and standard deviation were measured in several regions of interest (ROIs) and analyzed across time frames. In the in vivo study, two low-dose scans at tube currents of 25 and 50 mA were reconstructed using FBP and SIR. Quantitative perfusion metrics, namely, the normalized upslope (NUS), myocardial blood volume (MBV), and first moment transit time (FMT), were measured for two ROIs and compared to reference values obtained from a high-dose scan performed at 500 mA. Results: Images reconstructed using FBP showed a highly nonuniform spatial distribution of noise. This spatial nonuniformity led to large fluctuations in the temporal direction. In the numerical phantom study, the level of noise was shown to vary by as much as 87% within a given image, and as much as 110% between different time frames for a ROI far from isocenter. The spatially nonuniform noise pattern was shown to correlate with the source trajectory and the object structure. In contrast, images reconstructed using SIR showed a highly uniform spatial distribution of noise, leading to smaller unexpected noise fluctuations in the temporal direction when a short scan angular range was used. In the numerical phantom study, the noise varied by less than 37% within a given image, and by less than 20% between different time frames. Also, the noise standard deviation in SIR images was on average half of that of FBP images. In the in vivo studies, the deviation observed between quantitative perfusion metrics measured from low-dose scans and high-dose scans was mitigated when SIR was used instead of FBP to reconstruct images. Conclusions: (1) Images reconstructed using FBP suffered from nonuniform spatial noise levels. This nonuniformity is another manifestation of the detrimental effects caused by short-scan reconstruction in CT MPI. (2) Images reconstructed using SIR had a much lower and more uniform noise level and thus can be used as a potential solution to address the FBP nonuniformity. (3) Given the improvement in the accuracy of the perfusion metrics when using SIR, it may be desirable to use a statistical reconstruction framework to perform low-dose dynamic CT MPI.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2014

SU-E-T-44: Angular Dependence of Surface Dose Enhancement Measured On Several Inhomogeneities Using Radiochromic EBT3 Films

Purpose: The quantification of the relative surface dose enhancement in dependence on the angle of incidence and the atomic number Z of the surface material. Methods: Experiments were performed with slabs made of aluminum, titanium, copper, silver, dental gold and lead. The metal slabs with equal sizes of 1.0×8.0×8.8mm{sup 3} were embedded in an Octavius 4D phantom (PTW Freiburg, Germany). Radiochromic EBT3 films were used to measure the surface dose for angles of incidence ranging from 0° to 90°. The setup with the metals slabs at the isocenter was irradiated with acceleration voltages of 6MV and 10MV. Water reference measurements were taken under equal conditions. Results: The surface dose enhancement is highest for angles of incidence below 30° and drops significantly for higher. The surface dose enhancement produced by lead and dental gold at 6MV showed a peak of 65%. At 90°, the surface dose enhancement dropped to 15% for both materials. The surface dose enhancements for silver, copper, titanium and aluminum were 45%, 32%, 22% and 12% at 0°, respectively. At an angle of incidence of 80°, the values dropped to 22%, 18%, 12% und 6%. The values for 10MV were very similar. Lead and dental gold showed peaks of 65% und 60%. Their values dropped to 18% at an angle of 90°. The surface dose enhancements for silver, copper, titanium and aluminum were 45%, 30%, 20% and 8% at 0°. At 80° the values dropped to 30%, 20%, 12% and 5%. A dependence of the magnitude of the surface dose enhancement on the atomic number of the surface material can be seen, which is in consistence with literature. Conclusion: The results show that the surface dose enhancements near implant materials with high Z-values should be taken into consideration in radio therapy, even when the angle of incidence is flat.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2024

Studying strangeness and baryon production mechanisms through angular correlations between charged Ξ baryons and identified hadrons in pp collisions at $\sqrt{s}$ = 13 TeV

The angular correlations between charged Ξ baryons and associated identified hadrons (pions, kaons, protons, Λ baryons, and Ξ baryons) are measured in pp collisions at $\sqrt{s}$ = 13 TeV with the ALICE detector to give insight into the particle production mechanisms and balancing of quantum numbers on the microscopic level. In particular, the distribution of strangeness is investigated in the correlations between the doubly-strange Ξ baryon and mesons and baryons that contain a single strange quark, K and Λ. As a reference, the results are compared to Ξπ and Ξp correlations, where the associated mesons and baryons do not contain a strange valence quark. These measurements are expected to be sensitive to whether strangeness is produced through string breaking or in a thermal production scenario. Furthermore, the multiplicity dependence of the correlation functions is measured to look for the turn-on of additional particle production mechanisms with event activity. The results are compared to predictions from the string-breaking model P YTHIA 8, including tunes with baryon junctions and rope hadronisation enabled, the cluster hadronisation model H ERWIG 7, and the core-corona model E POS-LHC . While some aspects of the experimental data are described quantitatively or qualitatively by the Monte Carlo models, no model can match all features of the data. These results provide stringent constraints on the strangeness and baryon number production mechanisms in pp collisions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS1979

Energetic protons in the Jovian magnetosphere

Time histories, angular distributions and energy spectra of energetic protons were observed over an energy range of 0.2 to 20 MeV for the four passes of Pioneers 10 and 11 through the Jovian magnetosphere. The energetic particle data from these four passes are remarkably different. Azimuthal anisotropies appear to dominate with time variations also contributing to the very complex topology. On the inbound P-10 pass the expected corotation anisotropy was not observed in the outer magnetosphere. The simplest explanation is that the particle reference frame (the magnetospheric plasma) is moving nearly radially, suggesting the existence of a planetary wind at that time.

Mcdonald, F. B.↗
DOE OSTI2016

Energy Dependence of Fission Product Yields from {sup 235}U, {sup 238}U and {sup 239}Pu for Incident Neutron Energies Between 0.5 and 14.8 MeV

Fission Product Yields (FPY) have historically been one of the most observable features of the fission process. They are known to have strong variations that are dependent on the fissioning species, the excitation energy, and the angular momentum of the compound system. However, consistent and systematic studies of the variation of these FPY with energy have proved challenging. This is caused primarily by the nature of the experiments that have traditionally relied on radiochemical procedures to isolate specific fission products. Although radiochemical procedures exist that can isolate all products, each element presents specific challenges and introduces varying degrees of systematic errors that can make inter-comparison of FPY uncertain. Although of high importance in fields such as nuclear forensics and Stockpile Stewardship, accurate information about the energy dependence of neutron induced FPY are sparse, due primarily to the lack of suitable monoenergetic neutron sources. There is a clear need for improved data, and to address this issue, a collaboration was formed between Los Alamos National Laboratory (LANL), Lawrence Livermore National Laboratory (LLNL) and the Triangle Universities Nuclear Laboratory (TUNL) to measure the energy dependence of FPY for {sup 235}U, {sup 238}U and {sup 239}Pu. The measurements have been performed at TUNL, using a 10 MV Tandem Van de Graaff accelerator to produce monoenergetic neutrons at energies between 0.6 MeV to 14.8 MeV through a variety of reactions. The measurements have utilized a dual-fission chamber, with thin (10-100 μg/cm2) reference foils of similar material to a thick (100-400 mg) activation target held in the center between the chambers. This method allows for the accurate determination of the number of fissions that occurred in the thick target without requiring knowledge of the fission cross section or neutron fluence on target. Following activation, the thick target was removed from the dual-fission chamber and gamma-ray counted using shielded HPGe detectors for a period of 1-2 months to determine the yield of various fission products. To the extent possible all irradiation and counting procedures were kept the same to minimize sources of systematic errors. FPY have been determined at incident neutron energies of 0.6, 1.4, 2.4, 3.5, 4.6, 5.5, 8.9 and 14.8 MeV.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Planck intermediate results

We present the NPIPE processing pipeline, which produces calibrated frequency maps in temperature and polarization from data from the Planck Low Frequency Instrument (LFI) and High Frequency Instrument (HFI) using high-performance computers. NPIPE represents a natural evolution of previous Planck analysis efforts, and combines some of the most powerful features of the separate LFI and HFI analysis pipelines. For example, following the LFI 2018 processing procedure, NPIPE uses foreground polarization priors during the calibration stage in order to break scanning-induced degeneracies. Similarly, NPIPE employs the HFI 2018 time-domain processing methodology to correct for bandpass mismatch at all frequencies. In addition, NPIPE introduces several improvements, including, but not limited to: inclusion of the 8% of data collected during repointing manoeuvres; smoothing of the LFI reference load data streams; in-flight estimation of detector polarization parameters; and construction of maximally independent detector-set split maps. For component-separation purposes, important improvements include: maps that retain the CMB Solar dipole, allowing for high-precision relative calibration in higher-level analyses; well-defined single-detector maps, allowing for robust CO extraction; and HFI temperature maps between 217 and 857 GHz that are binned into 0'.9 pixels (Nside = 4096), ensuring that the full angular information in the data is represented in the maps even at the highest Planck resolutions. The net effect of these improvements is lower levels of noise and systematics in both frequency and component maps at essentially all angular scales, as well as notably improved internal consistency between the various frequency channels. Based on the NPIPE maps, we present the first estimate of the Solar dipole determined through component separation across all nine Planck frequencies. The amplitude is (3366.6 ± 2.7) μK, consistent with, albeit slightly higher than, earlier estimates. From the large-scale polarization data, we derive an updated estimate of the optical depth of reionization of τ = 0.051 ± 0.006, which appears robust with respect to data and sky cuts. There are 600 complete signal, noise and systematics simulations of the full-frequency and detector-set maps. As a Planck first, these simulations include full time-domain processing of the beam-convolved CMB anisotropies. The release of NPIPE maps and simulations is accompanied with a complete suite of raw and processed time-ordered data and the software, scripts, auxiliary data, and parameter files needed to improve further on the analysis and to run matching simulations.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Tracking ultrafast non-adiabatic dissociation dynamics of the deuterated water dication molecule

Here, we applied reaction microscopy to elucidate fast non-adiabatic dissociation dynamics of deuterated water molecules after direct photo-double ionization at 61 eV with synchrotron radiation. For the very rare D + + O + + D breakup channel, the particle momenta, angular, and energy distributions of electrons and ions, measured in coincidence, reveal distinct electronic dication states and their dissociation pathways via spin–orbit coupling and charge transfer at crossings and seams on the potential energy surfaces. Notably, we could distinguish between direct and fast sequential dissociation scenarios. For the latter case, our measurements reveal the geometry and orientation of the deuterated water molecule with respect to the polarization vector that leads to this rare 3-body molecular breakup channel. Aided by multi-reference configuration-interaction calculations, the dissociation dynamics could be traced on the relevant potential energy surfaces and particularly their crossings and seams. This approach also unraveled the ultrafast time scales governing these processes.

74 ATOMIC AND MOLECULAR PHYSICS↗
NASA NTRS1983

Characterization of the matrix glass transition in carbon-epoxy laminates using the CSD test geometry

A new test geometry, referred to as centro-symmetric deformation (CSD), is proposed for characterizing the viscoelastic behavior of the matrix of carbon-epoxy laminates. The sample consists of a thin disk, typically 6-14 plies thick, having a nominal diameter of 30 mm. The disk is freely supported on a circular anvil; the load is applied to the center of the disk using an 8-mm-diameter ball bearing nosepiece. The CSD test geometry provides viscoelastic dispersion data which are independent of the angular orientation of the sample. The test geometry is sufficiently sensitive to matrix changes to allow its use for postcuring, humidity, crosslink density, and other matrix change studies. Test results are presented for a carbon-epoxy laminate.

Sternstein, S. S.↗
DOE OSTI2025

Design, Optimization, and Control of Floating Offshore Wind Farms for Optimal Energy Production (Final report)

The uncertainty and irregularity of ocean waves and the ocean environment is a major factor in the development of commercial scale floating wind turbines as the operation of floating structures in such an environment can lead to irregular and unpredictable loading, fatigue, and ultimately a reduction in the operational life of the turbine system which affects energy production over the lifetime of the turbine. Control solutions that can limit float motions and mitigate stressful events on the structure become essential for extending lifetime and limiting the operational uncertainty of a floating wind turbine. Digital twins are computational replicas of physical systems that operate in parallel with the operation of the physical system. Given advanced knowledge of a systems input, digital twins have the ability to predict the behavior of a system in advance, which can be valuable in the control of that system. In this project, we developed and assessed potential digital twin models developed in house and openly available (OpenFast) for use in the real time control of the six degree of freedom response motions of a floating wind turbine in ocean waves. Coupling these models with near-field real time irregular sea surface (wve) measurement/sensings and prediction models, we used the digital twin to predict how the floating turbine will respond to the incoming waves. Applying this information to a motion control system of the float, one can limit and control float motions to prevent undesirable loading events/large angular motions, thus increasing system life and ultimately contributing to optimizing energy production. Due to the computational intensity of operating a digital twin in real time, we investigated the use of artificial intelligence techniques to speed-up the processes of the digital twin, as well as the wave reconstruction/prediction models. Model tank testing at the University of Rhode Island and University of Maine both validated and demonstrated the developed techniques on simple float geometries and a scale model of the NREL 15 MW reference turbine.

17 WIND ENERGY↗
NASA NTRS1980

A very long baseline interferometry sky survey

A systematic very long baseline interferometry (VLBI) sky survey, undertaken to find a suitable set of compact celestial radio sources from which a more complete VLBI reference frame can be constructed, discussed. The survey was conducted by searching known celestial radio sources for compact components by means of VLBI observations. Baseline lengths were about 7 x 10 to the 7th power RF wavelengths (lambda = 13.1 cm), so the spatial wavelengths being sampled by the interferometer were generally on the order of a few milliarcseconds. Hence, the radio sources detected have a measurable portion of their total flux density contained in components that are no more than a few milliarcseconds in angular extent. Existing information of radio sources were used as clues to source size.

Preston, R. A.↗
DOE OSTI2018

Spin currents of charged Dirac particles in rotating coordinates

The semiclassical Boltzmann transport equation of charged, massive fermions in a rotating frame of reference, in the presence of external electromagnetic fields is solved in the relaxation time approach to establish the distribution function up to linear order in the electric field in rotating coordinates, centrifugal force and the derivatives. The spin and spin current densities are calculated by means of this distribution function at zero temperature up to the first order. It is shown that the nonequilibrium part of the distribution function yields the spin Hall effect for fermions constrained to move in a plane perpendicular to the angular velocity and magnetic field. Moreover it yields an analogue of Ohm’s law for spin currents whose resistivity depends on the external magnetic field and the angular velocity of the rotating frame. Spin current densities in three-dimensional systems are also established.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

MD Simulation of Water Using a Rigid Body Description Requires a Small Time Step to Ensure Equipartition

In simulations of aqueous systems, it is common to freeze the bond vibration and angle bending modes in water to allow for a longer time step δt for integrating the equations of motion. Thus, δt = 2 fs is often used in simulating rigid models of water. We simulate the SPC/E model of water using δt from 0.5 to 3.0 fs and up to 4 fs using hydrogen mass repartitioning. In these simulations, we find that for all but δt = 0.5 fs, equipartition is not obtained between translational and rotational modes, with the rotational modes exhibiting a lower temperature than the translation modes. To probe the reasons for the lack of equipartition, we study the autocorrelation of the translational velocity of the center of mass and the angular velocity of the rigid water molecule, respectively. Here, we find that the rotational relaxation occurs on a timescale comparable to vibrational periods, calling into question the original motivations for freezing the vibrations. Furthermore, a time step with δt ≥ 1 fs is not able to capture accurately the fast rotational relaxation, which reveals its impact as an effective slowing-down of rotational relaxation. The fluctuation–dissipation relation then leads to the conclusion that the rotational temperature should be cooler for δt greater than the reference value of 0.5 fs. Consideration of fluctuation–dissipation in equilibrium molecular dynamics simulations also emphasizes the need to capture the temporal evolution of fluctuations with fidelity and the role of δt in this regard. The time step also influences the solution thermodynamic properties: both the mean system potential energies and the excess entropy of hydration of a soft repulsive cavity are sensitive to δt.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗