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DOE OSTI2014

SU-E-J-115: Using Markov Chain Modeling to Elucidate Patterns in Breast Cancer Metastasis Over Time and Space

Purpose: Traditionally, breast cancer metastasis is described as a process wherein cancer cells spread from the breast to multiple organ systems via hematogenous and lymphatic routes. Mapping organ specific patterns of cancer spread over time is essential to understanding metastatic progression. In order to better predict sites of metastases, here we demonstrate modeling of the patterned migration of metastasis. Methods: We reviewed the clinical history of 453 breast cancer patients from Memorial Sloan Kettering Cancer Center who were non-metastatic at diagnosis but developed metastasis over time. We used the variables of organ site of metastases as well as time to create a Markov chain model of metastasis. We illustrate the probabilities of metastasis occurring at a given anatomic site together with the probability of spread to additional sites. Results: Based on the clinical histories of 453 breast cancer patients who developed metastasis, we have learned (i) how to create the Markov transition matrix governing the probabilities of cancer progression from site to site; (ii) how to create a systemic network diagram governing disease progression modeled as a random walk on a directed graph; (iii) how to classify metastatic sites as ‘sponges’ that tend to only receive cancer cells or ‘spreaders’ that receive and release them; (iv) how to model the time-scales of disease progression as a Weibull probability distribution function; (v) how to perform Monte Carlo simulations of disease progression; and (vi) how to interpret disease progression as an entropy-increasing stochastic process. Conclusion: Based on our modeling, metastatic spread may follow predictable pathways. Mapping metastasis not simply by organ site, but by function as either a ‘spreader’ or ‘sponge’ fundamentally reframes our understanding of metastatic processes. This model serves as a novel platform from which we may integrate the evolving genomic landscape that drives cancer metastasis. PS-OC Trans-Network Project Grant Award for “Data Assimilation and ensemble statistical forecasting methods applied to the MSKCC longitudinal metastatic breast cancer cohort.”.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2017

Validation and Verification of Multi-Material Split Rings

Process induced residual stresses commonly occur in composite structures composed of dissimilar materials. These residual stresses form due to differences in the composite materials coefficients of thermal expansion as well as the shrinkage upon cure exhibited by most thermoset polymer matrix materials. Depending upon the specific geometric details of the composite structure and the materials curing parameters, it is possible that these residual stresses can result in interlaminar delamination and fracture within the composite as well as plastic deformation in the structures metallic materials. It is important to consider potential residual stresses when designing composite parts and their manufacturing processes. However, the experimental determination of residual stresses in prototype parts can be prohibitive, both in terms of financial and temporal costs. As an alternative to physical measurement, it is possible for computational tools to be used to quantify potential residual stresses in composite prototype parts. A simplified method for simulating residual stresses was previously validated with two simple bi-material structures. Continuing on, the objective of this study is to further validate the simplified method for simulating residual stresses for bi-material split rings of different composites and layup variations. The validation process uses uncertainty quantification to develop a distribution of possible simulated residual stress states that are compared to experimentally measured residual stress states of fabricated structures similar to those simulated. The results of the comparisons indicate that the proposed finite element modeling approach is capable of accurately simulating the formation of residual stresses in composite structures and a temperature independent material model is adequate within the composites glassy region.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Hosting Capacity Improvement Method Using MV–MV Solid-State-Transformer

As a large number of distributed generations are connected to the distribution system, research on the hosting capacity is actively being conducted. In particular, various methods, such as smart inverter functionality, co-located energy storage systems (ESS), and the use of on-load tap changers (OLTC), have been proposed to improve the hosting capacity. In this paper, a method to improve the hosting capacity by utilizing a solid-state transformer (SST) and its unique control capability is proposed. Lastly, the proposed method is verified in the distribution system of the Republic of Korea using the OpenDSS program.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2017

The Width Distribution of Loops and Strands in the Solar Corona—Are We Hitting Rock Bottom?

In this study, we analyze Atmospheric Imaging Assembly (AIA) and Hi-C images in order to investigate absolute limits for the finest loop strands. We develop a model of the occurrence–size distribution function of coronal loop widths, characterized by the lower limit of widths w {sub min}, the peak (or most frequent) width w {sub p}, the peak occurrence number n {sub p}, and a power-law slope a. Our data analysis includes automated tracing of curvilinear features with the OCCULT-2 code, automated sampling of the cross-sectional widths of coronal loops, and fitting of the theoretical size distribution to the observed distribution. With Monte Carlo simulations and variable pixel sizes Δx, we derive a first diagnostic criterion to discriminate whether the loop widths are unresolved (w{sub p}/Δx≈2.5±0.2) or fully resolved (if w{sub p}/Δx≳2.7). For images with resolved loop widths, we can apply a second diagnostic criterion that predicts the lower limit of loop widths as a function of the spatial resolution. We find that the loop widths are marginally resolved in AIA images but are fully resolved in Hi-C images, where our model predicts a most frequent (peak) value at w{sub p}≈550 km, in agreement with recent results of Brooks et al. This result agrees with the statistics of photospheric granulation sizes and thus supports coronal heating mechanisms operating on the macroscopic scale of photospheric magneto-convection, rather than nanoflare braiding models on unresolved microscopic scales.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2014

A modern Monte Carlo investigation of the TG-43 dosimetry parameters for an {sup 125}I seed already having AAPM consensus data

Purpose: To investigate potential causes for differences in TG-43 brachytherapy dosimetry parameters in the existent literature for the model IAI-125A{sup 125}I seed and to propose new standard dosimetry parameters. Methods: The MCNP5 code was used for Monte Carlo (MC) simulations. Sensitivity of dose distributions, and subsequently TG-43 dosimetry parameters, was explored to reproduce historical methods upon which American Association of Physicists in Medicine (AAPM) consensus data are based. Twelve simulation conditions varying{sup 125}I coating thickness, coating mass density, photon interaction cross-section library, and photon emission spectrum were examined. Results: Varying{sup 125}I coating thickness, coating mass density, photon cross-section library, and photon emission spectrum for the model IAI-125A seed changed the dose-rate constant by up to 0.9%, about 1%, about 3%, and 3%, respectively, in comparison to the proposed standard value of 0.922 cGy h{sup −1} U{sup −1}. The dose-rate constant values by Solberg et al. [“Dosimetric parameters of three new solid core {sup 125}I brachytherapy sources,” J. Appl. Clin. Med. Phys. 3, 119–134 (2002)], Meigooni et al. [“Experimental and theoretical determination of dosimetric characteristics of IsoAid ADVANTAGE™ {sup 125}I brachytherapy source,” Med. Phys. 29, 2152–2158 (2002)], and Taylor and Rogers [“An EGSnrc Monte Carlo-calculated database of TG-43 parameters,” Med. Phys. 35, 4228–4241 (2008)] for the model IAI-125A seed and Kennedy et al. [“Experimental and Monte Carlo determination of the TG-43 dosimetric parameters for the model 9011 THINSeed™ brachytherapy source,” Med. Phys. 37, 1681–1688 (2010)] for the model 6711 seed were +4.3% (0.962 cGy h{sup −1} U{sup −1}), +6.2% (0.98 cGy h{sup −1} U{sup −1}), +0.3% (0.925 cGy h{sup −1} U{sup −1}), and −0.2% (0.921 cGy h{sup −1} U{sup −1}), respectively, in comparison to the proposed standard value. Differences in the radial dose functions between the current study and both Solberg et al. and Meigooni et al. were <10% for r ≤ 5 cm, and increased for r > 5 cm with a maximum difference of 29% at r = 9 cm. In comparison to Taylor and Rogers, these differences were lower (maximum of 2% at r = 9 cm). For the similarly designed model 6711 {sup 125}I seed, differences did not exceed 0.5% for 0.5 ≤ r ≤ 10 cm. Radial dose function values varied by 1% as coating thickness and coating density were changed. Varying the cross-section library and source spectrum altered the radial dose function by 25% and 12%, respectively, but these differences occurred at r = 10 cm where the dose rates were very low. The 2D anisotropy function results were most similar to those of Solberg et al. and most different to those of Meigooni et al. The observed order of simulation condition variables from most to least important for influencing the 2D anisotropy function was spectrum, coating thickness, coating density, and cross-section library. Conclusions: Several MC radiation transport codes are available for calculation of the TG-43 dosimetry parameters for brachytherapy seeds. The physics models in these codes and their related cross-section libraries have been updated and improved since publication of the 2007 AAPM TG-43U1S1 report. Results using modern data indicated statistically significant differences in these dosimetry parameters in comparison to data recommended in the TG-43U1S1 report. Therefore, it seems that professional societies such as the AAPM should consider reevaluating the consensus data for this and others seeds and establishing a process of regular evaluations in which consensus data are based upon methods that remain state-of-the-art.

61 RADIATION PROTECTION AND DOSIMETRY↗

DOE OSTI2011

Ion velocity distributions in the sheath and presheath of a biased object in plasma

Ion velocity distributions in the vicinity of a spherical object with a negative potential with respect to collisionless, source-free plasma are studied with three-dimensional numerical simulations. The ion dynamics around the object leads to distorted radial velocity distributions in the presheath and the sheath edge region. Far in the sheath, an increase in the thermal velocity in the radial direction is observed. Different potentials of the object, ion temperatures, and ion masses are considered, as well as the role of spatial and temporal resolutions in laboratory measurements of ion velocity distributions. The simulations are carried out with the DiP3D, a three-dimensional particle-in-cell numerical code.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2018

Temporal Decompostion of a Distribution System Quasi-Static Time-Series Simulation

This paper documents the first phase of an investigation into reducing runtimes of complex OpenDSS models through parallelization. As the method seems promising, future work will quantify - and further mitigate - errors arising from this process. In this initial report, we demonstrate how, through the use of temporal decomposition, the run times of a complex distribution-system-level quasi-static time series simulation can be reduced roughly proportional to the level of parallelization. Using this method, the monolithic model runtime of 51 hours was reduced to a minimum of about 90 minutes. As expected, this comes at the expense of control- and voltage-errors at the time-slice boundaries. All evaluations were performed using a real distribution circuit model with the addition of 50 PV systems - representing a mock complex PV impact study. We are able to reduce induced transition errors through the addition of controls initialization, though small errors persist. The time savings with parallelization are so significant that we feel additional investigation to reduce control errors is warranted.

14 SOLAR ENERGY↗

DOE OSTI2010

SEARCHING FOR THE HIGHEST REDSHIFT SOURCES IN 250-500 {mu}m SUBMILLIMETER SURVEYS

We explore a technique for identifying the highest redshift (z>4) sources in Herschel/SPIRE and BLAST submillimeter surveys by localizing the position of the far-infrared dust peak. Just as Spitzer/IRAC was used to identify stellar 'bump' sources, the far-IR peak is also a redshift indicator; although the latter also depends on the average dust temperature. We demonstrate the wide range of allowable redshifts for a reasonable range of dust temperatures and show that it is impossible to constraint the redshift of individual objects using solely the position of the far-IR peak. By fitting spectral energy distribution models to simulated Herschel/SPIRE photometry we show the utility of radio and/or far-infrared data in breaking this degeneracy. With prior knowledge of the dust temperature distribution it is possible to obtain statistical samples of high redshift submillimeter galaxy (SMG) candidates. We apply this technique to the BLAST survey of ECDFS to constrain the number of dusty galaxies at z>4. We find 8 {+-} 2 galaxies with flux density ratios of S {sub 500}>S {sub 350}; this sets an upper limit of 17 {+-} 4 deg{sup -2} if we assume all are at z>4. This is <35 % of all 500 {mu}m-selected galaxies down to S {sub 500}>45 mJy (L {sub IR}>2 x 10{sup 13} L {sub sun} for z>4). Modeling with conventional temperature and redshift distributions estimates the percentage of these 500 {mu}m peak galaxies at z>4 to be between 10% and 85%. Our results are consistent with other estimates of the number density of very high redshift SMGs and follow the decline in the star formation rate density at z>4.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2019

Use of polarimetric radar measurements to constrain simulated convective cell evolution: a pilot study with Lagrangian tracking

Abstract. To probe the potential value of a radar-driven field campaign to constrain simulation of isolated convection subject to a strong aerosol perturbation, convective cells observed by the operational KHGX weather radar in the vicinity of Houston, Texas, are examined individually and statistically. Cells observed in a single case study of onshore flow conditions during July 2013 are first examined and compared with cells in a regional model simulation. Observed and simulated cells are objectively identified and tracked from observed or calculated positive specific differential phase ( K DP ) above the melting level, which is related to the presence of supercooled liquid water. Several observed and simulated cells are subjectively selected for further examination. Below the melting level, we compare sequential cross sections of retrieved and simulated raindrop size distribution parameters. Above the melting level, we examine time series of K DP and radar differential reflectivity ( Z DR ) statistics from observations and calculated from simulated supercooled rain properties, alongside simulated vertical wind and supercooled rain mixing ratio statistics. Results indicate that the operational weather radar measurements offer multiple constraints on the properties of simulated convective cells, with substantial value added from derived K DP and retrieved rain properties. The value of collocated three-dimensional lightning mapping array measurements, which are relatively rare in the continental US, supports the choice of Houston as a suitable location for future field studies to improve the simulation and understanding of convective updraft physics. However, rapid evolution of cells between routine volume scans motivates consideration of adaptive scan strategies or radar imaging technologies to amend operational weather radar capabilities. A 3-year climatology of isolated cell tracks, prepared using a more efficient algorithm, yields additional relevant information. Isolated cells are found within the KHGX domain on roughly 40 % of days year-round, with greatest concentration in the northwest quadrant, but roughly 5-fold more cells occur during June through September. During this enhanced occurrence period, the cells initiate following a strong diurnal cycle that peaks in the early afternoon, typically follow a south-to-north flow, and dissipate within 1 h, consistent with the case study examples. Statistics indicate that ~  150 isolated cells initiate and dissipate within 70 km of the KHGX radar during the enhanced occurrence period annually, and roughly 10 times as many within 200 km, suitable for multi-instrument Lagrangian observation strategies. In addition to ancillary meteorological and aerosol measurements, robust vertical wind speed retrievals would add substantial value to a radar-driven field campaign.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2024

Uncertainty Quantification in CO2 Trapping Mechanisms: A Case Study of PUNQ-S3 Reservoir Model Using Representative Geological Realizations and Unsupervised Machine Learning

Evaluating uncertainty in CO2 injection projections often requires numerous high-resolution geological realizations (GRs) which, although effective, are computationally demanding. This study proposes the use of representative geological realizations (RGRs) as an efficient approach to capture the uncertainty range of the full set while reducing computational costs. A predetermined number of RGRs is selected using an integrated unsupervised machine learning (UML) framework, which includes Euclidean distance measurement, multidimensional scaling (MDS), and a deterministic K-means (DK-means) clustering algorithm. In the context of the intricate 3D aquifer CO2 storage model, PUNQ-S3, these algorithms are utilized. The UML methodology selects five RGRs from a pool of 25 possibilities (20% of the total), taking into account the reservoir quality index (RQI) as a static parameter of the reservoir. To determine the credibility of these RGRs, their simulation results are scrutinized through the application of the Kolmogorov–Smirnov (KS) test, which analyzes the distribution of the output. In this assessment, 40 CO2 injection wells cover the entire reservoir alongside the full set. The end-point simulation results indicate that the CO2 structural, residual, and solubility trapping within the RGRs and full set follow the same distribution. Simulating five RGRs alongside the full set of 25 GRs over 200 years, involving 10 years of CO2 injection, reveals consistently similar trapping distribution patterns, with an average value of Dmax of 0.21 remaining lower than Dcritical (0.66). Using this methodology, computational expenses related to scenario testing and development planning for CO2 storage reservoirs in the presence of geological uncertainties can be substantially reduced.

Mahjour, Seyed Kourosh↗

DOE OSTI2019

Optimization of Workload Distribution of Data Centers Based on a Self-Learning In Situ Adaptive Tabulation Model

Data center cooling typically involves non-uniform airflow and temperature distributions, which are affected by the IT workload distribution. It is helpful to simulate the airflow and temperature to optimize the workload distribution. Traditional computational fluid dynamics (CFD) simulation is usually time-consuming while conventional reduced order models (ROMs), though computationally fast, may generate inaccurate results even after being fully trained. In Situ Adaptive Tabulation (ISAT), contracting to conventional ROM, can make prediction with error lower than a user-specified tolerance. To demonstrate using of ISAT for optimal workload distribution in data center, this paper presents a preliminary study of an ISAT-based genetic algorithm optimization platform. The ISAT is trained offline by using the results from CFD simulations using a hypothetical simple data center. The optimal workload distribution determined by the platform leads to approximately 6.8% of energy savings when compared to the benchmark with a uniform workload distribution. We note that the time cost for the entire optimization process, including the training of ISAT is about 4 hours, which is acceptable in the design phase.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2011

TURBULENT CLUSTERING OF PROTOPLANETARY DUST AND PLANETESIMAL FORMATION

We study the clustering of inertial particles in turbulent flows and discuss its applications to dust particles in protoplanetary disks. Using numerical simulations, we compute the radial distribution function (RDF), which measures the probability of finding particle pairs at given distances, and the probability density function of the particle concentration. The clustering statistics depend on the Stokes number, St, defined as the ratio of the particle friction timescale, {tau}{sub p}, to the Kolmogorov timescale in the flow. In agreement with previous studies, we find that, in the dissipation range, the clustering intensity strongly peaks at St {approx_equal} 1, and the RDF for St {approx} 1 shows a fast power-law increase toward small scales, suggesting that turbulent clustering may considerably enhance the particle collision rate. Clustering at inertial-range scales is of particular interest to the problem of planetesimal formation. At these large scales, the strongest clustering is from particles with {tau}{sub p} in the inertial range. Clustering of these particles occurs primarily around a scale where the eddy turnover time is {approx}{tau}{sub p}. We find that particles of different sizes tend to cluster at different locations, leading to flat RDFs between different particles at small scales. In the presence of multiple particle sizes, the overall clustering strength decreases as the particle size distribution broadens. We discuss particle clustering in two recent models for planetesimal formation. We argue that, in the model based on turbulent clustering of chondrule-size particles, the probability of finding strong clusters that can seed planetesimals may have been significantly overestimated. We discuss various clustering mechanisms in simulations of planetesimal formation by gravitational collapse of dense clumps of meter-size particles, in particular the contribution from turbulent clustering due to the limited numerical resolution.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2011

POPULATION STUDY FOR {gamma}-RAY PULSARS WITH THE OUTER GAP MODEL

Inspired by the increase of the population of {gamma}-ray emitting pulsars by the Fermi telescope, we perform a population study for {gamma}-ray emitting canonical pulsars. We use a Monte Carlo technique to simulate the Galactic population of neutron stars and the radio pulsars. For each simulated neutron star, we consider the {gamma}-ray emission from the outer gap accelerator in the magnetosphere. In our outer gap model, we apply the gap closure mechanism proposed by Takata et al., in which both photon-photon pair-creation and magnetic pair-creation processes are considered. Simulating the sensitivities of previous major radio surveys, our simulation predicts that there are {approx}18-23 radio-loud and {approx}26-34 {gamma}-ray-selected {gamma}-ray pulsars, which can be detected with a {gamma}-ray flux F{sub {gamma}} {>=} 10{sup -10} erg cm{sup -2} s{sup -1}. Applying the sensitivity of the six month observation of the Fermi telescope, 40-61 radio-selected and 36-75 {gamma}-ray selected pulsars are detected within our simulation. We show that the distributions of various pulsar parameters for the simulated {gamma}-ray pulsars can be consistent with the observed distribution of the {gamma}-ray pulsars detected by the Fermi telescope. We also predict that {approx}64 radio-loud and {approx}340 {gamma}-ray-selected pulsars irradiate the Earth with a flux F{sub {gamma}} {>=} 10{sup -11} erg cm{sup -2} s{sup -1}, and most of those {gamma}-ray pulsars are distributed with a distance greater than 1 kpc and a flux F{sub {gamma}} {approx} 10{sup -11} erg cm{sup -2} s{sup -1}. The ratio between the radio-selected and {gamma}-ray-selected pulsars depends on the sensitivity of the radio surveys. We also discuss the Galactic distribution of the unidentified Fermi sources and the canonical {gamma}-ray pulsars.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2023

The DESI One-Percent survey: exploring the Halo Occupation Distribution of Emission Line Galaxies with AbacusSummit simulations

The One-Percent survey of the Dark Energy Spectroscopic Instrument collected ~ 270k emission line galaxies (ELGs) at 0.8 < z < 1.6. The high completeness of the sample allowed the clustering to be measured down to scales never probed before, 0.04 Mpc/h in rp for the projected 2-point correlation function (2PCF) and 0.17 Mpc/h in galaxy pair separation s for the 2PCF monopole and quadrupole. The most striking feature of the measurements is a strong signal at the smallest scales, below 0.2 Mpc/h in rp and 1 Mpc/h in s. We analyse these data in the halo occupation distribution framework. We consider different distributions for central galaxies, a standard power law for satellites with no condition on the presence of a central galaxy and explore several extensions of these models. For all considered models, the mean halo mass of the sample is found to be log10 $\langle$Mh$\rangle$ ~ 11.9. We obtain a satellite mean occupation function which agrees with physically motivated ELG models only if we introduce central-satellite conformity, meaning that the satellite occupation is conditioned by the presence of central galaxies of the same type. To achieve in addition a good modelling of the clustering between 0.1 and 1 Mpc/h in rp, we allow for ELG positioning outside of the halo virial radius and find 0.5% of ELGs residing in the outskirts of halos. Furthermore, the satellite velocity dispersion inside halos is found to be ~ 30% larger than that of the halo dark matter particles. These are the main findings of our work. Here we investigate assembly bias as a function of halo concentration, local density or local density anisotropies and observe no significant change in our results. We split the data sample in two redshift bins and report no significant evolution with redshift. Lastly, changing the cosmology in the modelling impacts only slightly our results.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2015

Computational Study of Symmetric Methylation on Histone Arginine Catalyzed by Protein Arginine Methyltransferase PRMT5 through QM/MM MD and Free Energy Simulations

Protein arginine methyltransferases (PRMTs) catalyze the transfer of the methyl group from S-adenosyl-l-methionine (AdoMet) to arginine residues. There are three types of PRMTs (I, II and III) that produce different methylation products, including asymmetric dimethylarginine (ADMA), symmetric dimethylarginine (SDMA) and monomethylarginine (MMA). Since these different methylations can lead to different biological consequences, understanding the origin of product specificity of PRMTs is of considerable interest. In this article, the quantum mechanical/molecular mechanical (QM/MM) molecular dynamics (MD) and free energy simulations are performed to study SDMA catalyzed by the Type II PRMT5 on the basis of experimental observation that the dimethylated product is generated through a distributive fashion. The simulations have identified some important interactions and proton transfers during the catalysis. Similar to the cases involving Type I PRMTs, a conserved Glu residue (Glu435) in PRMT5 is suggested to function as general base catalyst based on the result of the simulations. Moreover, our results show that PRMT5 has an energetic preference for the first methylation on N-1 followed by the second methylation on a different -guanidino nitrogen of arginine (N-2).The first and second methyl transfers are estimated to have free energy barriers of 19-20 and 18-19 kcal/mol respectively. The computer simulations suggest a distinctive catalytic mechanism of symmetric dimethylation that seems to be different from asymmetric dimethylation.

ARABIDOPSIS↗

DOE OSTI2016

Simulation of pseudo-CT images based on deformable image registration of ultrasound images: A proof of concept for transabdominal ultrasound imaging of the prostate during radiotherapy

Purpose: Imaging of patient anatomy during treatment is a necessity for position verification and for adaptive radiotherapy based on daily dose recalculation. Ultrasound (US) image guided radiotherapy systems are currently available to collect US images at the simulation stage (US{sub sim}), coregistered with the simulation computed tomography (CT), and during all treatment fractions. The authors hypothesize that a deformation field derived from US-based deformable image registration can be used to create a daily pseudo-CT (CT{sub ps}) image that is more representative of the patients’ geometry during treatment than the CT acquired at simulation stage (CT{sub sim}). Methods: The three prostate patients, considered to evaluate this hypothesis, had coregistered CT and US scans on various days. In particular, two patients had two US–CT datasets each and the third one had five US–CT datasets. Deformation fields were computed between pairs of US images of the same patient and then applied to the corresponding US{sub sim} scan to yield a new deformed CT{sub ps} scan. The original treatment plans were used to recalculate dose distributions in the simulation, deformed and ground truth CT (CT{sub gt}) images to compare dice similarity coefficients, maximum absolute distance, and mean absolute distance on CT delineations and gamma index (γ) evaluations on both the Hounsfield units (HUs) and the dose. Results: In the majority, deformation did improve the results for all three evaluation methods. The change in gamma failure for dose (γ{sub Dose}, 3%, 3 mm) ranged from an improvement of 11.2% in the prostate volume to a deterioration of 1.3% in the prostate and bladder. The change in gamma failure for the CT images (γ{sub CT}, 50 HU, 3 mm) ranged from an improvement of 20.5% in the anus and rectum to a deterioration of 3.2% in the prostate. Conclusions: This new technique may generate CT{sub ps} images that are more representative of the actual patient anatomy than the CT{sub sim} scan.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2012

THE X-FACTOR IN GALAXIES. I. DEPENDENCE ON ENVIRONMENT AND SCALE

Characterizing the conversion factor between CO emission and column density of molecular hydrogen, X{sub CO}, is crucial in studying the gaseous content of galaxies, its evolution, and relation to star formation. In most cases the conversion factor is assumed to be close to that of giant molecular clouds (GMCs) in the Milky Way, except possibly for mergers and star-bursting galaxies. However, there are physical grounds to expect that it should also depend on the gas metallicity, surface density, and strength of the interstellar radiation field. The X{sub CO} factor may also depend on the scale on which CO emission is averaged due to effects of limited resolution. We study the dependence of X{sub CO} on gas properties and averaging scale using a model that is based on a combination of results of sub-parsec scale magnetohydrodynamic simulations and on the gas distribution from self-consistent cosmological simulations of galaxy formation. Our model predicts X{sub CO} Almost-Equal-To (2-4) Multiplication-Sign 10{sup 20} K{sup -1} cm{sup -2} km{sup -1} s, consistent with the Galactic value, for interstellar medium conditions typical for the Milky Way. For such conditions the predicted X{sub CO} varies by only a factor of two for gas surface densities in the range {Sigma}{sub H{sub 2}}{approx}50-500 M{sub sun}pc{sup -2}. However, the model also predicts that more generally on the scale of GMCs, X{sub CO} is a strong function of metallicity and depends on the column density and the interstellar UV flux. We show explicitly that neglecting these dependencies in observational estimates can strongly bias the inferred distribution of H{sub 2} column densities of molecular clouds to have a narrower and offset range compared to the true distribution. We find that when averaged on {approx}kiloparsec scales the X-factor depends only weakly on radiation field and column density, but is still a strong function of metallicity. The predicted metallicity dependence can be approximated as X{sub CO}{proportional_to}Z{sup -{gamma}} with {gamma} Almost-Equal-To 0.5-0.8.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2017

All-Atom Molecular Dynamics Study of Water–Dodecane Interface in the Presence of Octanol

In this work, classical atomistic molecular dynamics (MD) simulations were performed to investigate the structural properties of octanol at water/dodecane interface. Multiple combinations of simulation conditions and force fields were employed in order to :obtain high fidelity interfacial structure. The analysis of noncovalent interactions shows that the convergence of interfacial octanol distribution requires a simulation time scale larger than 100 ns. Finite size effect diminishes with increasing dimension of simulation box both laterally and vertically. In the largest simulated systems with vanishing finite size effect, the additive CHARMM force field shows similar interfacial aggregation behavior with the DRUDE polarizable model. Self-assembly of octanol molecules at water/oil interface is observed, expected to reduce;the free energy barrier between water phase and oil phase. This work provides an MD simulation benchmark for structural study of complex liquid/liquid interface with cosurfactant reducing interfacial tension between two immiscible phases.

Qiao, Baofu↗