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At least 289 records · Page 16

Unbiased free energy estimates in fast nonequilibrium transformations using Gaussian mixtures

In this paper, we present an improved method for obtaining unbiased estimates of the free energy difference between two thermodynamic states using the work distribution measured in nonequilibrium driven experiments connecting these states. The method is based on the assumption that any observed work distribution is given by a mixture of Gaussian distributions, whose normal components are identical in either direction of the nonequilibrium process, with weights regulated by the Crooks theorem. Using the prototypical example for the driven unfolding/folding of deca-alanine, we show that the predicted behavior of the forward and reverse work distributions, assuming a combination of only two Gaussian components with Crooks derived weights, explains surprisingly well the striking asymmetry in the observed distributions at fast pulling speeds. The proposed methodology opens the way for a perfectly parallel implementation of Jarzynski-based free energy calculations in complex systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Bypass flow computations on the LOFA transient in a VHTR

Bypass flow in the prismatic gas-cooled very high temperature reactor (VHTR) is not intentionally designed to occur, but is present in the gaps between graphite blocks. Previous studies of the bypass flow in the core indicated that the cooling provided by flow in the bypass gaps had a significant effect on temperature and flow distributions for normal operating conditions. However, the flow and heat transports in the core are changed significantly after a Loss of Flow Accident (LOFA). This study aims to study the effect and role of the bypass flow after a LOFA in terms of the temperature and flow distributions and for the heat transport out of the core by natural convection of the coolant for a 1/12 symmetric section of the active core which is composed of images and mirror images of two sub-region models. The two sub-region models, 9 x 1/12 and 15 x 1/12 symmetric sectors of the active core, are employed as the CFD flow models using computational grid systems of 70.2 million and 117 million nodes, respectively. It is concluded that the effect of bypass flow is significant for the initial conditions and the beginning of LOFA, but the bypass flow has little effect after a long period of time in the transient computation of natural circulation.

99 GENERAL AND MISCELLANEOUS↗

Exploratory Study of 4D versus 3D Robust Optimization in Intensity Modulated Proton Therapy for Lung Cancer

Purpose: The purpose of this study was to compare the impact of uncertainties and interplay on 3-dimensional (3D) and 4D robustly optimized intensity modulated proton therapy (IMPT) plans for lung cancer in an exploratory methodology study. Methods and Materials: IMPT plans were created for 11 nonrandomly selected non-small cell lung cancer (NSCLC) cases: 3D robustly optimized plans on average CTs with internal gross tumor volume density overridden to irradiate internal target volume, and 4D robustly optimized plans on 4D computed tomography (CT) to irradiate clinical target volume (CTV). Regular fractionation (66 Gy [relative biological effectiveness; RBE] in 33 fractions) was considered. In 4D optimization, the CTV of individual phases received nonuniform doses to achieve a uniform cumulative dose. The root-mean-square dose-volume histograms (RVH) measured the sensitivity of the dose to uncertainties, and the areas under the RVH curve (AUCs) were used to evaluate plan robustness. Dose evaluation software modeled time-dependent spot delivery to incorporate interplay effect with randomized starting phases of each field per fraction. Dose-volume histogram (DVH) indices comparing CTV coverage, homogeneity, and normal tissue sparing were evaluated using Wilcoxon signed rank test. Results: 4D robust optimization plans led to smaller AUC for CTV (14.26 vs 18.61, respectively; P=.001), better CTV coverage (Gy [RBE]) (D{sub 95%} CTV: 60.6 vs 55.2, respectively; P=.001), and better CTV homogeneity (D{sub 5%}-D{sub 95%} CTV: 10.3 vs 17.7, resspectively; P=.002) in the face of uncertainties. With interplay effect considered, 4D robust optimization produced plans with better target coverage (D{sub 95%} CTV: 64.5 vs 63.8, respectively; P=.0068), comparable target homogeneity, and comparable normal tissue protection. The benefits from 4D robust optimization were most obvious for the 2 typical stage III lung cancer patients. Conclusions: Our exploratory methodology study showed that, compared to 3D robust optimization, 4D robust optimization produced significantly more robust and interplay-effect-resistant plans for targets with comparable dose distributions for normal tissues. A further study with a larger and more realistic patient population is warranted to generalize the conclusions.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

Lensing and the Warm-hot Intergalactic Medium

The correlation of weak lensing and Cosmic Microwave Anisotropy (CMB) data traces the pressure distribution of the hot, ionized gas and the underlying matter density field. The measured correlation is dominated by baryons residing in halos. Detecting the contribution from unbound gas by measuring the residual cross-correlation after masking all known halos requires a theoretical understanding of this correlation and its dependence with model parameters. Our model assumes that the gas in filaments is well described by a log-normal probability distribution function, with temperatures 10{sup 5–7} K and overdensities ξ ≤ 100. The lensing-Comptonization cross-correlation is dominated by gas with overdensities in the range ξ ≈ [3–33]; the signal is generated at redshifts z ≤ 1. If only 10% of the measured cross-correlation is due to unbound gas, then the most recent measurements set an upper limit of T-bar {sub e}≲10{sup 6} K on the mean temperature of the intergalactic Medium. The amplitude is proportional to the baryon fraction stored in filaments. The lensing-Comptonization power spectrum peaks at a different scale than the gas in halos, making it possible to distinguish both contributions. To trace the distribution of the low-density and low-temperature plasma on cosmological scales, the effect of halos will have to be subtracted from the data, requiring observations with larger signal-to-noise ratios than are currently available.

79 ASTRONOMY AND ASTROPHYSICS↗

Knock Intensity Distribution and a Stochastic Control Framework for Knock Control

One of the main factors limiting the efficiency of spark-ignited (SI) engines is the occurrence of engine knock. In high temperature and high pressure in-cylinder conditions, the fuel–air mixture auto-ignites creating pressure shock waves in the cylinder. Knock can significantly damage the engine and hinder its performance; as such, conservative knock control strategies are generally implemented which avoid such operating conditions at the cost of lower thermal efficiencies. Significant improvements in the performance of conventional knock controllers are possible if the properties of the knock process are better characterized and exploited in knock controller designs. One of the methods undertaken to better characterize knocking instances is to employ a probabilistic approach, in which the likelihood of knock is derived from the statistical distribution of knock intensity (KI). In this paper, it is shown that KI values at a fixed operating point for single fuel and dual fuel engines are accurately described using a mixed lognormal distribution. The fitting accuracy is compared against those for a randomly generated mixed-lognormally distributed dataset, and shown to exceed a 95% accuracy threshold for almost all of the operating points tested. Additionally, this paper discusses a stochastic knock control approach that leverages the mixed lognormal distribution to adjust spark timing based on KI measurements. Overall, this more informed knock control strategy would allow for improvements in engine performance and fuel efficiency by minimizing knock occurrences.

42 ENGINEERING↗

SU-F-J-86: Method to Include Tissue Dose Response Effect in Deformable Image Registration

Purpose: Organ changes shape and size during radiation treatment due to both mechanical stress and radiation dose response. However, the dose response induced deformation has not been considered in conventional deformable image registration (DIR). A novel DIR approach is proposed to include both tissue elasticity and radiation dose induced organ deformation. Methods: Assuming that organ sub-volume shrinkage was proportional to the radiation dose induced cell killing/absorption, the dose induced organ volume change was simulated applying virtual temperature on each sub-volume. Hence, both stress and heterogeneity temperature induced organ deformation. Thermal stress finite element method with organ surface boundary condition was used to solve deformation. Initial boundary correspondence on organ surface was created from conventional DIR. Boundary condition was updated by an iterative optimization scheme to minimize elastic deformation energy. The registration was validated on a numerical phantom. Treatment dose was constructed applying both the conventional DIR and the proposed method using daily CBCT image obtained from HN treatment. Results: Phantom study showed 2.7% maximal discrepancy with respect to the actual displacement. Compared with conventional DIR, subvolume displacement difference in a right parotid had the mean±SD (Min, Max) to be 1.1±0.9(−0.4∼4.8), −0.1±0.9(−2.9∼2.4) and −0.1±0.9(−3.4∼1.9)mm in RL/PA/SI directions respectively. Mean parotid dose and V30 constructed including the dose response induced shrinkage were 6.3% and 12.0% higher than those from the conventional DIR. Conclusion: Heterogeneous dose distribution in normal organ causes non-uniform sub-volume shrinkage. Sub-volume in high dose region has a larger shrinkage than the one in low dose region, therefore causing more sub-volumes to move into the high dose area during the treatment course. This leads to an unfavorable dose-volume relationship for the normal organ. Without including this effect in DIR, treatment dose in normal organ could be underestimated affecting treatment evaluation and planning modification. Acknowledgement: Partially Supported by Elekta Research Grant.

60 APPLIED LIFE SCIENCES↗

TESTING THE PROPAGATING FLUCTUATIONS MODEL WITH A LONG, GLOBAL ACCRETION DISK SIMULATION

The broadband variability of many accreting systems displays characteristic structures; log-normal flux distributions, root-mean square (rms)-flux relations, and long inter-band lags. These characteristics are usually interpreted as inward propagating fluctuations of the mass accretion rate in an accretion disk driven by stochasticity of the angular momentum transport mechanism. We present the first analysis of propagating fluctuations in a long-duration, high-resolution, global three-dimensional magnetohydrodynamic (MHD) simulation of a geometrically thin ( h / r ≈ 0.1) accretion disk around a black hole. While the dynamical-timescale turbulent fluctuations in the Maxwell stresses are too rapid to drive radially coherent fluctuations in the accretion rate, we find that the low-frequency quasi-periodic dynamo action introduces low-frequency fluctuations in the Maxwell stresses, which then drive the propagating fluctuations. Examining both the mass accretion rate and emission proxies, we recover log-normality, linear rms-flux relations, and radial coherence that would produce inter-band lags. Hence, we successfully relate and connect the phenomenology of propagating fluctuations to modern MHD accretion disk theory.

79 ASTRONOMY AND ASTROPHYSICS↗

Absolute-magnitude distributions of supernovae

The absolute-magnitude distributions of seven supernova (SN) types are presented. The data used here were primarily taken from the Asiago Supernova Catalogue, but were supplemented with additional data. We accounted for both foreground and host-galaxy extinction. A bootstrap method is used to correct the samples for Malmquist bias. Separately, we generate volume-limited samples, restricted to events within 100 Mpc. We find that the superluminous events (M{sub B} < –21) make up only about 0.1% of all SNe in the bias-corrected sample. The subluminous events (M{sub B} > –15) make up about 3%. The normal Ia distribution was the brightest with a mean absolute blue magnitude of –19.25. The IIP distribution was the dimmest at –16.75.

79 ASTRONOMY AND ASTROPHYSICS↗

Observations of giant pulses from pulsar B0950+08 using LWA1

We report the detection of giant pulse (GP) emission from PSR B0950+08 in 24 hours of observations made at 39.4 MHz, with a bandwidth of 16 MHz, using the first station of the Long Wavelength Array. We detected 119 GPs from PSR B0950+08 (at its dispersion measure (DM)), which we define as having a signal-to-noise ratio at least 10 times larger than for the mean pulse in our data set. These 119 pulses are 0.035% of the total number of pulse periods in the 24 hours of observations. The rate of GPs is about 5.0 per hour. The cumulative distribution of pulse strength S is a steep power law, N(>S)∝S{sup −4.7}, but much less steep than would be expected if we were observing the tail of a Gaussian distribution of normal pulses. We detected no other transient pulses in a DM range from 1 to 90 pc cm{sup −3}, in the beam tracking PSR B0950+08. The GPs have a narrower temporal width than the mean pulse (17.8 ms, on average, versus 30.5 ms). The pulse widths are consistent with a previously observed weak dependence on observing frequency, which may be indicative of a deviation from a Kolmogorov spectrum of electron density irregularities along the line of sight. The rate and strength of these GPs is less than has been observed at ∼100 MHz. Additionally, the mean (normal) pulse flux density we observed is less than at ∼100 MHz. These results suggest this pulsar is weaker and produces less frequent GPs at 39 MHz than at 100 MHz.

79 ASTRONOMY AND ASTROPHYSICS↗

The Epoch of Giant Planet Migration Planet Search Program. I. Near-infrared Radial Velocity Jitter of Young Sun-like Stars

We present early results from the Epoch of Giant Planet Migration program, a precise radial velocity (RV) survey of more than 100 intermediate-age (∼20–200 Myr) G and K dwarfs with the Habitable Zone Planet Finder spectrograph (HPF) at McDonald Observatory’s Hobby–Eberly Telescope. The goals of this program are to determine the timescale and dominant physical mechanism of giant planet migration interior to the water ice line of Sun-like stars. Here, we summarize results from the first 14 months of this program, with a focus on our custom RV pipeline for HPF, a measurement of the intrinsic near-infrared RV activity of young Solar analogs, and modeling the underlying population-level distribution of stellar jitter. We demonstrate on-sky stability at the sub-2 m s{sup −1} level for the K2 standard HD 3765 using a least-squares matching method to extract precise RVs. Based on a subsample of 29 stars with at least three RV measurements from our program, we find a median rms level of 34 m s{sup −1}. This is nearly a factor of 2 lower than the median rms level in the optical of 60 m s{sup −1} for a comparison sample with similar ages and spectral types as our targets. The observed near-infrared jitter measurements for this subsample are well reproduced with a log-normal parent distribution with μ = 4.15 and σ = 1.02. Finally, by compiling rms values from previous planet search programs, we show that near-infrared jitter for G and K dwarfs generally decays with age in a similar fashion to optical wavelengths, albeit with a shallower slope and lower overall values for ages ≲1 Gyr.

79 ASTRONOMY AND ASTROPHYSICS↗

Uncertainty quantification in ToxCast high throughput screening

High throughput screening (HTS) projects like the U.S. Environmental Protection Agency’s ToxCast program are required to address the large and rapidly increasing number of chemicals for which we have little to no toxicity measurements. Concentration-response parameters such as potency and efficacy are extracted from HTS data using nonlinear regression, and models and analyses built from these parameters are used to predict in vivo and in vitro toxicity of thousands of chemicals. How these predictions are impacted by uncertainties that stem from parameter estimation and propagated through the models and analyses has not been well explored. While data size and complexity makes uncertainty quantification computationally expensive for HTS datasets, continued advancements in computational resources have allowed these computational challenges to be met. This study uses nonparametric bootstrap resampling to calculate uncertainties in concentration-response parameters from a variety of HTS assays. Using the ToxCast estrogen receptor model for bioactivity as a case study, we highlight how these uncertainties can be propagated through models to quantify the uncertainty in model outputs. Uncertainty quantification in model outputs is used to identify potential false positives and false negatives and to determine the distribution of model values around semi-arbitrary activity cutoffs, increasing confidence in model predictions. At the individual chemical-assay level, curves with high variability are flagged for manual inspection or retesting, focusing subject-matter-expert time on results that need further input. This work improves the confidence of predictions made using HTS data, increasing the ability to use this data in risk assessment.

59 BASIC BIOLOGICAL SCIENCES↗

Using aircraft measurements to characterize subgrid-scale variability of aerosol properties near the Atmospheric Radiation Measurement Southern Great Plains site

Abstract. Complex distributions of aerosol properties evolve in space and time as a function of emissions, new particle formation, coagulation, condensational growth, chemical transformation, phase changes, turbulent mixing and transport, removal processes, and ambient meteorological conditions. The ability of chemical transport models to represent the multi-scale processes affecting the life cycle of aerosols depends on their spatial resolution since aerosol properties are assumed to be constant within a grid cell. Subgrid-scale-dependent processes that affect aerosol populations could have a significant impact on the formation of particles, their growth to cloud condensation nuclei (CCN) sizes, aerosol–cloud interactions, dry deposition and rainout and hence their burdens, lifetimes, and radiative forcing. To address this issue, we characterize subgrid-scale variability in terms of measured aerosol number, size, composition, hygroscopicity, and CCN concentrations made by repeated aircraft flight paths over the Atmospheric Radiation Measurement (ARM) program's Southern Great Plains (SGP) site during the Holistic Interactions of Shallow Clouds, Aerosols and Land Ecosystem (HI-SCALE) campaign. Subgrid variability is quantified in terms of both normalized frequency distributions and percentage difference percentiles using grid spacings of 3, 9, 27, and 81 km that represent those typically used by cloud-system-resolving models as well as the current and next-generation climate models. Even though the SGP site is a rural location, surprisingly large horizontal gradients in aerosol properties were frequently observed. For example, 90 % of the 3, 9, and 27 km cell mean organic matter concentrations differed from the 81 km cell around the SGP site by as much as ∼ 46 %, large spatial variability in aerosol number concentrations and size distributions were found during new particle formation events, and consequently 90 % of the 3, 9, and 27 km cell mean CCN number concentrations differed from the 81 km cell mean by as much as ∼ 38 %. The spatial variability varied seasonally for some aerosol properties, with some having larger spatial variability during the spring and others having larger variability during the late summer. While measurements at a single surface site cannot reflect the surrounding variability of aerosol properties at a given time, aircraft measurements that are averaged within an 81 km cell were found to be similar to many, but not all, aerosol properties measured at the ground SGP site. This analysis suggests that it is reasonable to directly compare most ground SGP site aerosol measurements with coarse global climate model predictions. In addition, the variability quantified by the aircraft can be used as an uncertainty range when comparing the surface point measurements with model predictions that use coarse grid spacings.

54 ENVIRONMENTAL SCIENCES↗

A Bayesian Approach for Statistical–Physical Bulk Parameterization of Rain Microphysics. Part I: Scheme Description

A novel framework is proposed for the bulk parameterization of rain microphysics: the Bayesian Observationally Constrained Statistical–Physical Scheme (BOSS). It is designed to facilitate direct constraint by observations using Bayesian inference. BOSS combines existing process-level microphysical knowledge with flexible process rate formulations and parameters constrained by observations within a Bayesian framework. Furthermore, using a raindrop size distribution (DSD) normalization method that relates DSD moments to one another via generalized power series, generalized multivariate power expressions are derived for the microphysical process rates as functions of a set of prognostic DSD moments. The scheme is flexible and can utilize any number and combination of prognostic moments and any number of terms in the process rate formulations. This means that both uncertainty in parameter values and structural uncertainty associated with the process rate formulations can be investigated systematically, which is not possible using traditional schemes. In this paper, BOSS is compared to two- and three-moment versions of a traditional bulk rain microphysics scheme (denoted as MORR). It is demonstrated that some process formulations in MORR are analytically equivalent to the generalized power expressions in BOSS using one or two terms, while others are not. BOSS is able to replicate the behavior of MORR in idealized one-dimensional rainshaft tests, but with a much more flexible and systematic design. Part II of this study describes the application of BOSS to derive rain microphysical process rates and posterior parameter distributions in Bayesian experiments using Markov chain Monte Carlo sampling constrained by synthetic observations.

58 GEOSCIENCES↗

Massive star-forming host galaxies of quasars on Sloan digital sky survey stripe 82

The stellar properties of about 800 galaxies hosting optically luminous, unobscured quasars at z < 0.6 are analyzed. Deep co-added Sloan Digital Sky Survey (SDSS) images of the quasars on Stripe 82 are decomposed into nucleus and host galaxy using point spread function and Sérsic models. The systematic errors in the measured galaxy absolute magnitudes and colors are estimated to be less than 0.5 mag and 0.1 mag, respectively, with simulated quasar images. The effect of quasar light scattered by the interstellar medium is also carefully addressed. The measured quasar-to-galaxy ratio in total flux decreases toward longer wavelengths, from ∼8 in the u band to ∼1 in the i and z bands. We find that the SDSS quasars are hosted exclusively by massive galaxies (stellar mass M {sub star} > 10{sup 10} M {sub ☉}), which is consistent with previous results for less luminous narrow-line (obscured) active galactic nuclei (AGNs). The quasar hosts are very blue and almost absent on the red sequence, showing stark contrast to the color-magnitude distribution of normal galaxies. The fact that more powerful AGNs reside in galaxies with higher star-formation efficiency may indicate that negative AGN feedback, if it exists, is not concurrent with the most luminous phase of AGNs. We also find positive correlation between the mass of supermassive black holes (SMBHs; M {sub BH}) and host stellar mass, but the M {sub BH}-M {sub star} relation is offset toward large M {sub BH} or small M {sub star} compared to the local relation. While this could indicate that SMBHs grow earlier than do their host galaxies, such an argument is not conclusive, as the effect may be dominated by observational biases.

79 ASTRONOMY AND ASTROPHYSICS↗

Simultaneous observations of giant pulses from pulsar PSR B0950+08 at 42 and 74 MHz

We report the detection of giant pulse (GP) emission from PSR B0950+08 in 12 hr of observations made simultaneously at 42 and 74 MHz, using the first station of the Long Wavelength Array. We detected 275 GPs (in 0.16% of the pulse periods) and 465 GPs (0.27%) at 42 and 74 MHz, respectively. The pulsar is weaker and produces less frequent GPs than at 100 MHz. Here, GPs are taken as having ⩾ 10 times the flux density of an average pulse (AP); their cumulative distribution of pulse strength follows a power law, with an index of −4.1 at 42 MHz and −5.1 at 74 MHz, which is much less steep than would be expected if we were observing the tail of a Gaussian distribution of normal pulses. We detected no other transient pulses in a wide dispersion measure range from 1 to 5000 pc cm{sup −3}. There were 128 GPs detected within the same periods from both 42 and 74 MHz, which means more than half of them are not generated in a wide band. The CLEAN-based algorithm was used to deconvolve the the effect of scattering broadening and we have concluded that the scattering effect from the interstellar medium at 42 and 74 MHz is weak and cannot be distinguished from the pulse profiles. We calculated the altitude r of the emission region using the dipolar magnetic field model. We found r(42 MHz) = 29.27 km (0.242% of R{sub LC}) and r(74 MHz) = 29.01 km (0.240% of R{sub LC}) for the AP, while for GPs, r(42 MHz) = 29.10 km (0.241% of R{sub LC}) and r(74 MHz) = 28.95 km (0.240% of R{sub LC}). GPs, which have a double-peak structure, have a smaller mean peak-to-peak separation compared to the AP.

79 ASTRONOMY AND ASTROPHYSICS↗

The Central Limit Theorem for Supercritical Oriented Percolation in Two Dimensions

We consider the cardinality of supercritical oriented bond percolation in two dimensions. We show that, whenever the the origin is conditioned to percolate, the process appropriately normalized converges asymptotically in distribution to the standard normal law. This resolves a longstanding open problem pointed out to in several instances in the literature. The result applies also to the continuous-time analog of the process, viz. the basic one-dimensional contact process. We also derive general random-indices central limit theorems for associated random variables as byproducts of our proof.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

SU-D-BRB-02: Combining a Commercial Autoplanning Engine with Database Dose Predictions to Further Improve Plan Quality

Purpose: Database dose predictions and a commercial autoplanning engine both improve treatment plan quality in different but complimentary ways. The combination of these planning techniques is hypothesized to further improve plan quality. Methods: Four treatment plans were generated for each of 10 head and neck (HN) and 10 prostate cancer patients, including Plan-A: traditional IMRT optimization using clinically relevant default objectives; Plan-B: traditional IMRT optimization using database dose predictions; Plan-C: autoplanning using default objectives; and Plan-D: autoplanning using database dose predictions. One optimization was used for each planning method. Dose distributions were normalized to 95% of the planning target volume (prostate: 8000 cGy; HN: 7000 cGy). Objectives used in plan optimization and analysis were the larynx (25%, 50%, 90%), left and right parotid glands (50%, 85%), spinal cord (0%, 50%), rectum and bladder (0%, 20%, 50%, 80%), and left and right femoral heads (0%, 70%). Results: All objectives except larynx 25% and 50% resulted in statistically significant differences between plans (Friedman’s χ{sup 2} ≥ 11.2; p ≤ 0.011). Maximum dose to the rectum (Plans A-D: 8328, 8395, 8489, 8537 cGy) and bladder (Plans A-D: 8403, 8448, 8527, 8569 cGy) were significantly increased. All other significant differences reflected a decrease in dose. Plans B-D were significantly different from Plan-A for 3, 17, and 19 objectives, respectively. Plans C-D were also significantly different from Plan-B for 8 and 13 objectives, respectively. In one case (cord 50%), Plan-D provided significantly lower dose than plan C (p = 0.003). Conclusion: Combining database dose predictions with a commercial autoplanning engine resulted in significant plan quality differences for the greatest number of objectives. This translated to plan quality improvements in most cases, although special care may be needed for maximum dose constraints. Further evaluation is warranted in a larger cohort across HN, prostate, and other treatment sites. This work is supported by Philips Radiation Oncology Systems.

60 APPLIED LIFE SCIENCES↗

The φ-relation and a simple method to predict how many data points are needed for relevant steady-state detection

Steady–state detection is of vital importance for experiments and simulations in chemical engineering, as well as also other fields of science, engineering, and finance—particularly when the full timescale of interest cannot be measured or simulated. We present a breakthrough for estimating the number of data points required before successful steady–state detection is feasible. Using an initial window of data, the method enables predicting the prerequisites for steady state detection (ppSSD), given as a number of data points. The method is shown to be accurate for data with realistic distributions (uniform, normal, and sine–wave), and data from actual kinetic Monte Carlo simulations. In conclusion, users need only to use the algebraic equations derived and provided in this work to estimate the required number of data points for relevant steady–state detection.

42 ENGINEERING↗