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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.

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At least 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Region and cloud regime dependence of parametric sensitivity in E3SM atmosphere model

Abstract The Department of Energy (DOE)’s Energy Exascale Earth System Model (E3SM), including its atmosphere model (EAM), has many relatively new features. In a previous study we conducted a systematic parametric sensitivity analysis for EAM based on short, perturbed parameter ensemble (PPE) simulations, mainly focusing on global mean climate features and metrics. While parameter values in global climate models are generally invariant in space and time, model response to parameters perturbation may vary by regions and climate regimes, which motivates the need to better understand the EAM model behaviors and physics at regional scale and process level. In this study, using the same set of PPE simulations and a similar sensitivity analysis framework, we identify parameters that cause largest sensitivities over different regions and compare model responses in fast atmospheric processes to the parameters across different cloud regimes for several important cloud-related fidelity metrics. We find that cloud forcing has opposite response to some parameters over mid-latitude vs. tropical land. We also analyze how the parametric sensitivity varies as stratocumulus transitions to shallow convection and to deep convection over ocean. Low cloud forcing and shortwave cloud forcing in the subtropical eastern Pacific are most sensitive to the parameters controlling the width of the probability density function (PDF) of the subgrid vertical velocity ( w’ ) ( gamma ) and the damping of the w’ skewness ( c8 ) near the coast but become more sensitive to the parameter affecting the damping of the w’ variance ( c1 ) further offshore. Detailed interpretation of the spatial dependence of parametric sensitivity is provided. We also investigate how the parametric sensitivity evolves with prediction duration. This study improves our process-level understanding of cloud physics and parameterization and provides insights for developing more advanced regime-aware parameterization schemes in global climate model.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1996

Grant Proposal for the Continuation of the Voyager Interstellar Mission: LECP Investigation

This proposal documents the plans of the Low Energy Charged Particle (LECP) investigation team for participation in NASA's Voyager Interstellar Mission (VIM) as the Voyager 1 and 2 spacecraft explore the outer reaches of the heliosphere and search for the termination shock and the heliopause. The proposal covers the four year period from 1 January 1997 to 31 December 2000. The LECP instruments on Voyager 1 and 2 measure in situ intensities of charged particles with energies from about 30 keV to 100 MeV for ions, and about 20 keV to greater than 10 MeV for electrons. The instruments provide detailed spectral, angular, and compositional information about the particles. Composition is available for greater than 200 keV/nuc using multi-parameter measurements. Angular information is obtained by a mechanically scanned platform that rotates at various commanded rates. Measurements of low energy ion and electron intensities versus time and spatial location within the heliosphere contain an abundance of information regarding various transport and acceleration processes on both local (approx. 1 hr, approx. 0.01 AU) and global (approx. 11 yrs, approx. 100 AU) scales. The LECP instruments provide unique observations of such dynamical processes, and we anticipate that it will return critical information regarding the boundaries of the heliosphere. Several recent and exciting discoveries based on LECP measurements emphasize the important role that low energy charged particle distributions play in physical processes in the interplanetary medium. Yet, at the same time, these discoveries also underscore the fact that our understanding of processes in the outer heliosphere is, in most cases, incomplete, and in others, only rudimentary at best. Among the discoveries referred to above are the following: (1) Shocks: Examination of greater than 30 keV ion intensities have revealed: (a) a total absence of acceleration beyond only -100-200 keV at a strong transient shock in May 1991 at 35 AU, despite an enhanced level of seed particles; (b) a large transient shock in September 1991 of global scale, with intensities of shock-accelerated ions greater than or equal to 30 keV to approx. 30 MeV showing complex, highly energy-dependent spatial evolution, and small-scale (approx. few gyroradii), often anisotropic, micro-structures; (c) recurrent intensity increases in greater than or equal to 30 keV to -few MeV ions, with structures that, in some cases, show no correlation with the associated corotating shock. (2) Superthermal ion pressure: A global merged interaction region with a leading shock, downstream of which the superthermal ion (greater than or equal to 30 keV to approx. 4 MeV) pressure is comparable to that of the thermal plasma, and the total particle pressure yields a plasma beta of order unity. (3) Pickup ions: Measurements of the C/O ratio within transient structures at 35-45 AU showing the first clear evidence that transient shocks can pre-accelerate interstellar pickup ions from approx. 1 keV/nuc to at least 1 MeV/nuc. (4) Seed particles: Injection of ions for acceleration to high energies at the termination shock is unlikely to be a problem, since interplanetary transient and recurrent shocks are continually accelerating ions, of solar wind or interstellar origin, to highly superthermal energies. (5) Precursor electrons: Ambient solar electrons (greater than or equal to few tens of keV) that exist in the outer heliosphere ca form a broad precursor, several days wide, that is upstream of the termination shock and potentially observable a few months prior to the shock crossing. (6) Solar wind velocity at Voyager 1: We can use LECP ion data to obtain the solar wind velocity at Voyager 1, enabling us to provide critical measurement of the plasma flow as we approach and encounter the termination shock and other regions (necessary due to the partial failure of the Voyager 1 PLS experiment). The work of the LECP investigator team during the VIM will include: (1) Continuing operations with regard to the receipt, processing, verification, cataloging, display, and distribution of the data from the LECP instruments on Voyager 1 and 2, (2) Monitoring the health and performance of the LECP instruments, and evaluating and characterizing the response of the LECP instruments to various energetic particle and plasma environments, (3) Participating in, and supporting Voyager Project planning exercises and other coordinated activities relevant to exploration of the outer heliosphere, (4) Developing analysis techniques and operational procedures suitable for searching for and characterizing the boundaries and unique regions of the outher heliosphere, (5) Continuing the preparation of data sets appropriate for submission to the National Space Sciences Data Center (NSSDC) and, where appropriate, the Planetary Data System (PDS), (6) Maintaining direct Web access to online LECP data through the JHU/APL Voyager LECP home page, (7) Performing scientific evaluations of the Voyager 1 and 2 LECP data sets in conjunction with other data sets and other investigators, with particular focus on the outer regions of the heliosphere, and (8) Publishing the results of these evaluations in the scientific literature and presenting the results in scientific conferences.

Krimigis, Stamatios M.↗
DOE OSTI2023

Giant Spontaneous Magnetostriction in MnTe Driven by a Novel Magnetostructural Coupling Mechanism

A comprehensive x-ray scattering study of spontaneous magnetostriction in hexagonal MnTe, an antiferromagnetic semiconductor with a Néel temperature of T N = 307 K, is presented. The largest spontaneous magnetovolume effect known for an antiferromagnet is observed, reaching a volume contraction of |ΔV/V| > 7 × 10 -3 . This can be justified semiquantitatively by considering bulk material properties, the spatial dependence of the superexchange interaction, and the geometrical arrangement of magnetic moments in MnTe. The highly unusual linear scaling of the magnetovolume effect with the short-range magnetic correlations, beginning in the paramagnetic state well above T N , points to a novel physical mechanism, which is explained in terms of a trilinear coupling of the elastic strain with superposed distinct domains of the antiferromagnetic order parameter. Furthermore, this novel mechanism for coupling lattice strain to robust short-range magnetic order casts new light on magnetostrictive phenomena and also provides a template by which the exceptional magnetostrictive properties of MnTe might be realized in a wide range of other functional materials.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Estimating basis functions in massive fields under the spatial mixed effects model

Abstract Spatial prediction is commonly achieved under the assumption of a Gaussian random field by obtaining maximum likelihood estimates of parameters, and then using the kriging equations to arrive at predicted values. For massive datasets, fixed rank kriging using the expectation–maximization algorithm for estimation has been proposed as an alternative to the usual but computationally prohibitive kriging method. The method reduces computation cost of estimation by redefining the spatial process as a linear combination of basis functions and spatial random effects. A disadvantage of this method is that it imposes constraints on the relationship between the observed locations and the knots. We develop an alternative method that utilizes the spatial mixed effects model, but allows for additional flexibility by estimating the range of the spatial dependence between the observations and the knots via an alternating expectation conditional maximization algorithm. Experiments show that our methodology improves estimation without sacrificing prediction accuracy while also minimizing the additional computational burden of extra parameter estimation. The methodology is applied to a temperature dataset archived by the United States National Climate Data Center, with improved results over previous methodology.

Pazdernik, Karl↗
DOE OSTI2022

Bayesian time-varying occupancy model for West Nile virus in Ontario, Canada

Occupancy models determine the true presence or absence of a species by adjusting for imperfect detection in surveys. They often assume that species presences can be detected only if sites are occupied during a sampling season. We extended these models to estimate occupancy rates that vary throughout a sampling season as well as account for spatial dependence among sites. For these methods, we constructed a fast Gibbs sampler with the Pólya-Gamma augmentation strategy to conduct inference on covariate effects. We applied these methods to evaluate how environmental conditions and surveillance practices are associated with the presence of West Nile virus in mosquito traps across Ontario, Canada from 2002 to 2017. We found that urban land cover and warm temperatures drove viral occupancy, whereas viral testing on pools with higher proportions of Culex mosquitoes was more likely to result in a positive test for West Nile virus. Models with time-varying occupancy effects achieved much lower Watanabe-Akaike information criteria than models without such effects. Our final model had strong predictive performance on test data that included some of the most extreme seasons, demonstrating the promise of these methods in the study of pathogens spread by mosquito vectors.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2022

Steady-state radiochemical transport model of the molten salt reactor experiment

A radiochemical transport model of the Molten Salt Reactor Experiment (MSRE) was formulated based on the material derivative featuring system level 1-D flow providing spatial dependence accounting for multiple phenomena including radioactive decay, chemical removal, and fuel depletion across custom volume regions. Further, the steady-state version, which is based on a system of ODE's, can be solved efficiently and is useful for sensitivity studies utilizing Monte Carlo sampling. Accounting for multiple phenomena in a fully coupled model is necessary to understand the complexities of transport and distribution of radionuclides throughout the primary loop of a flowing fuel reactor.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2021

Process-Structure-Property Relations for As-Deposited Solid-State Additively Manufactured High-Strength Aluminum Alloy

Solid-state additive manufacturing methods provide innovative solutions to circumvent problems associated with materials susceptible to hot cracking by avoiding liquid solid phase transformations. In this work, the process parameter influence on microstructural evolution and mechanical response of a fully dense aluminum alloy 7050 (AA7050) component manufactured via a rapid, solid-state additive manufacturing process known as Additive Friction Stir Deposition (AFS-D) was quantified for the first time. Three sections (starting dwell, transient, crossover of roads) of the deposition that exhibit differing thermomechanical processing histories were evaluated for the resulting microstructure and mechanical response. The microstructural characterization was performed on the as-deposited AA7050 via Electron Backscatter Diffraction (EBSD), TEM, optical microscopy, and Scanning Electron Microscopy (SEM). The microstructural characterization revealed refined constituent particles and grains throughout the as-deposited AA7050 microstructure. Furthermore, quasi-static tensile experiments were conducted in both the build and transverse directions, in order to quantify the orientation influence on tensile properties of the as-deposited AA7050 build. Spatially dependent tensile properties were observed in the material due to heat input variation coarsening of secondary phases towards the initial layers of the AFS-D build. Post-mortem analysis revealed that voids nucleated and coalesced from the overgrowth of the strengthening precipitates present in the material, resulting in fracture.

36 MATERIALS SCIENCE↗
DOE OSTI2026

AGFormer: Adaptive Spatiotemporal graph informed transformer for multi-reservoir inflow forecasting

Accurate reservoir inflow forecasting is crucial for effective water resource management, yet most machine learning models focus on single-reservoir prediction and overlook spatial dependencies among hydrologically connected reservoirs. Here, we propose AGFormer (Adaptive Graph-Informed Transformer), an end-to-end framework that integrates adaptive graph learning with temporal sequence modeling for multi-reservoir inflow forecasting. A shared encoder and graph attention mechanism generate reservoir-specific embeddings, which are then processed by the Transformer-based encoder–decoder for multi-step inflow forecasting. We also introduce a pretraining paradigm to learn robust temporal embeddings from misaligned historical records. Evaluated on 30 reservoirs in the Upper Colorado River Basin, AGFormer achieves superior seven-day-ahead forecasts, with NSE > 0.75 for 20 reservoirs—outperforming Encoder–Decoder LSTM, GCN+LSTM, and Transformer baselines. Adaptive graph learning captures dynamic inter-reservoir dependencies, and feature attribution aligns with snowmelt-driven hydrology. Incorporating forecasted meteorological inputs further enhances accuracy, demonstrating AGFormer’s potential to support reservoir management under dynamic hydrological conditions.

Adaptive graph learning↗
DOE OSTI2022

First-passage time statistics on surfaces of general shape: Surface PDE solvers using Generalized Moving Least Squares (GMLS)

Here, we develop numerical methods for computing statistics of stochastic processes on surfaces of general shape with drift-diffusion dynamics d X t = a (X t ) dt + b(X t ) d W t . We formulate descriptions of Brownian motion and general drift-diffusion processes on surfaces. We consider statistics of the form u (x) = E x [$∫^{τ}_{0}$ g (X t ) dt ] + E x [ f (X τ )] for a domain Ω and the exit stopping time τ = inf t { t >0 | X i Ω}, where f , g are general smooth functions. For computing these statistics, we develop high-order Generalized Moving Least Squares (GMLS) solvers for associated surface PDE boundary-value problems based on Backward- Kolmogorov equations. We focus particularly on the mean First Passage Times (FPTs) given by the case f = 0, g = 1 where u (x) = E x [τ]. We perform studies for a variety of shapes showing our methods converge with high-order accuracy both in capturing the geometry and the surface PDE solutions. We then perform studies showing how statistics are influenced by the surface geometry, drift dynamics, and spatially dependent diffusivities.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

An improved stochastic weighted particle method for boundary driven flows

Here, the stochastic weighted particle method (SWPM) is a generalization of the Direct Simulation Monte Carlo (DSMC) method where particle weights are variable and dynamic. SWPM is backed by a strong theoretical foundation but has not been critically evaluated for problems of practical interest. A thorough assessment of SWPM for boundary-driven flows reveals significant numerical artifacts near the boundary, notably a diverging heat flux. To correct the boundary heat flux, two modifications to SWPM are proposed: separated grouping and a spatially-dependent weight transfer function. To gauge the relative efficiency of SWPM in comparison to DSMC, a high-Mach-number wheel flow which forms a strong density gradient is also simulated.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Geostatistical interpolation of streambed hydrologic attributes with addition of left censored data and anisotropy

Spatial geostatistical interpolation of point measurements of streambed attributes in the hyporheic zone may be constrained by the streambed anisotropy, and data density and spatial distribution may significantly impact the results. Spatial clustering and low spatial data density can be caused by bedrock outcropping at the streambed limiting installation of in-stream piezometers. This study examines parameter error variability of the geostatistical interpolation using anisotropic interpolation methods and increasing the data density by adding left censored values (i.e., data below measurement limit) to locations where measurements were limited by exposed bedrock lining the streambed. The reduction in relative standard error of the interpolation was determined for the spatial distributions of streambed attributes including hydraulic conductivity, seepage flux, and mercury solute flux measured in two different years along a study reach in East Fork Poplar Creek, Tennessee, USA. Here, two methods to impute the left censored values were compared including the conventional half the detection limit substitution method, and the Stochastic Approximation of Expectation-Maximization (SAEM) algorithm, which both had comparable results. Imputing left censored data increased the data density to recommended ranges, reduced data clustering, increased the spatial dependence for some attributes, and reduced the standard error for each of the three attributes. For the reach considered herein, addition of the left censored values resulted in a larger error reduction than the consideration of anisotropy within the interpolation, which confirms the benefit of data addition to increase data density within data-limited river corridors.

58 GEOSCIENCES↗
DOE OSTI2022

Cluster dynamics modeling of Mn-Ni-Si precipitates coupled with radiation-induced segregation in low-Cu reactor pressure vessel steels

Formation of precipitates enhanced or induced by irradiation causes hardening and embrittlement of nuclear structural materials. Post-irradiation microstructure characterization of reactor pressure vessel (RPV) steels has shown that precipitation can be strongly associated with radiation-induced segregation (RIS) of solutes on dislocations. However, RIS and precipitation have not been coupled in previous precipitation modeling of RPV steels. Here in this study, a new hybrid and spatially-dependent precipitation model is developed that couples cluster dynamics with RIS, providing an unique way to account for concurrent evolution of heterogeneous cluster densities as well as solute and point defect concentration profiles. The model is applied to study the segregation of Mn, Ni, and Si on dislocations and heterogeneous nucleation of Mn-Ni-Si rich precipitates (MNSPs) in a low-Cu RPV steel. The result shows that the onset of MNSP nucleation on dislocations occurs at the fluence of 2 x 10 23 n.m -2 . The number density and mean radius can reach ~ 10 24 m -3 and 1-2 nm at high fluence, respectively. These observations suggest that the role of RIS and heterogeneous nucleation can be significant for RPV steels under a high fluence of irradiation. Results of simulations adopting various dose rates and dislocation densities show an increased fraction of MNSPs on dislocations at the condition of low dose rate, high dislocation density, and high fluence.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Ultrasonic additive manufacturing of zirconium: Pilot results

Ultrasonic additive manufacturing (UAM) was successfully applied to the Zirconium material system to create a three-dimensional component prototype. The UAM process resulted in grain size refinement and significant localized deformation. Electron backscatter diffraction analysis revealed activated slip systems only applicable at high deformation temperatures, while texture analysis showed a decrease in measurable texture of the UAM build in comparison to the initial Zr-foil. Average tensile strengths in the X (sonotrode travel), Y (vibration), and Z (build) directions averaged 435 MPa, 458 MPa, and 359 MPa, respectively, demonstrating the viability of UAM for Zr-based materials. Furthermore, the delamination of some Z specimens along foil boundaries during loading suggests an interplay between interfacial Ti impurities introduced during welding and the spatial dependence of weld quality for this material system.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Development of neutron spin-phase imaging for amorphous magnetic thin film investigation

Neutron spin-phase imaging (NSPI) capability was developed to study the magnetization distribution of an amorphous magnetic thin film. The local magnetization under different applied magnetic fields between 0.09 and 1.36 mT was investigated. The developed radio frequency flippers showed more than 95% flipping efficiency under these fields. A spatial resolution of ~0.4 mm and field of view of ~24 mm x 27 mm were achieved. In conclusion, the bulk property of the random distributions of the magnetization and magnetic field distribution ranging between ~1.1 and 1.4 T were observed showing that NSPI is a useful technique for investigating the spatial dependence of magnetic properties of amorphous magnetic thin films.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Gaining Perspective on Unconventional Well Design Choices through Play-level Application of Machine Learning Modeling

The recent development of unconventional oil and gas (O&G) reservoirs has led to an abundant hydrocarbon supply, both domestically and globally. However, there is a continued push to develop new and innovative approaches to improve exploration and extraction efficiencies and overall well productivity moving forward. Substantial improvements in unconventional O&G development are expected through optimized well completion and stimulation strategies aimed at maximizing well productivity. Optimizing well designs will require tailoring to the distinctive geologic conditions present for any newly placed well. To better evaluate the impact of well design attributes and their associated interactions on productivity in a major unconventional play, multivariate machine learning-based models that use empirical datasets were developed. A gradient boosted regression tree (GBRT) algorithm was applied. GBRT has been narrowly investigated for O&G applications but enables straightforward parametric importance and influence evaluation, as well as assessment of parameter interaction effects. Models were trained on well design and locational parameters that serve as a proxy for variable geologic conditions to estimate two types of productivity indicator response variables strongly correlated to estimated ultimate recovery (EUR). The dataset utilized consists of over 7,000 well observations that cover the majority of the productive region of the Marcellus Shale. Model performance was evaluated and algorithm parameters tuned by analyzing the goodness-of-fit for simulated results against observed data in a cross-validation approach. Models were found capable of 73–79 percent prediction accuracy on held out testing data of gas equivalent production and can be used to inform future well design and placement decisions for increasing EUR per well and improving overall field-level recovery. Study results indicate that Marcellus well performance improves most with upscaling perforated interval lengths and water and proppant volumes per foot; but relative productivity improvements are spatially dependent across the play. Finally, optimal combinations of water and proppant on well performance were found to vary depending on well location, emphasizing the utility of data-driven models capable of broad application across a play of interest for informing tailored well design approaches prior to their field deployment.

04 OIL SHALES AND TAR SANDS↗
DOE OSTI2025

Sedimentation and shear-induced dynamics of spheroids in fluids with spatial viscosity variations

A generalized reciprocal theorem is used to relate the force and torque induced on a particle in an inertia-less fluid with small variation in viscosity to integrals involving Stokes flow fields and the spatial dependence of viscosity. These resistivity expressions are analytically evaluated using spheroidal harmonics and then used to obtain the mobility of the spheroid during sedimentation, and in linear flows, of a fluid with linear viscosity stratification. The coupling between the rotational and translational motion induced by stratification rotates the spheroid’s centerline, creating a variety of rotational and translational dynamics dependent upon the particle’s aspect ratio, κ, and the component of the stratification unit vector in the gravity direction, d g . Spheroids with 0.55 ⪅ κ ⪅ 2.0 exhibit the largest variety of settling behaviors. Interestingly, this range covers most microplastics and typical microorganisms. One of the modes include a stable orientation dependent only on κ and d g , but independent of initial orientation, thus allowing for the potential control of settling angles and sedimentation rates. In a simple shear flow, cross-streamline migration occurs due to the stratification-induced force generated on the particle. Similarly, a particle no longer stays at the stagnation point of a uniaxial extensional flow. While fully analytical results are obtained for spheroids, numerical simulations provide a source of validation. These simulations also provide additional insights into the stratification-induced force- and torque-producing mechanisms through the stratification-induced stress, which is not accessed in the reciprocal theorem-based analytical calculations.

Geophysical and Geological Flows: Stratified flows↗
DOE OSTI2023

Comparative Density Functional Theory Study of Magnetic Exchange Couplings in Dinuclear Transition-Metal Complexes

Multicenter transition-metal complexes (MCTMs) with magnetically interacting ions have been proposed as components for information-processing devices and storage units. For any practical application of MCTMs as magnetic units, it is crucial to characterize their magnetic behavior, and in particular, the isotropic magnetic exchange coupling, J, between its magnetic centers. Due to the large size of typical MCTMs, density functional theory is the only practical electronic structure method for evaluating the J coupling. Here, we assess the accuracy of different density functional approximations for predicting the magnetic couplings of eight dinuclear transition-metal complexes, including five dimanganese, two dicopper, and one divanadium with known reliable experimental J couplings spanning from ferromagnetic to strong antiferromagnetic. The density functionals considered include global hybrid functionals which mix semilocal density functional approximations and exact exchange with a fixed admixing parameter, six local hybrid functionals where the admixing parameters are extended to be spatially dependent, the SCAN and r 2 SCAN meta-generalized gradient approximations (GGAs), and two widely used GGAs. We found that global hybrids tested in this work have a tendency to over-correct the error in magnetic coupling parameters from the Perdew–Burke–Ernzerhof (PBE) GGA as seen for manganese complexes. The performance of local hybrid density functionals shows no improvement in terms of bias and is scattered without a clear trend, suggesting that more efforts are needed for the extension from global to local hybrid density functionals for this particular property. The SCAN and r 2 SCAN meta-GGAs are found to perform as well as benchmark global hybrids on most tested complexes. We further analyze the charge density redistribution of meta-GGAs as well as global and local hybrid density functionals with respect to that of PBE, in connection to the self-interaction error or delocalization error.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

On the Statistical Mechanics of Mass Accommodation at Liquid–Vapor Interfaces

Here we propose a framework for describing the dynamics associated with the adsorption of small molecules to liquid-vapor interfaces using an intermediate resolution between traditional continuum theories that are bereft of molecular detail and molecular dynamics simulations that are replete with them. In particular, we develop an effective single particle equation of motion capable of describing the physical processes that determine thermal and mass accommodation probabilities. The effective equation is parametrized with quantities that vary through space away from the liquid-vapor interface. Of particular importance in describing the early time dynamics is the spatially dependent friction, for which we propose a numerical scheme to evaluate from molecular simulation. Taken together with potentials of mean force computable with importance sampling methods, we illustrate how to compute the mass accommodation coefficient and residence time distribution. Throughout, we highlight the case of ozone adsorption in aqueous solutions and its dependence on electrolyte composition.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗