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At least 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
NASA NTRS2013

Multi-model Mean Nitrogen and Sulfur Deposition from the Atmospheric Chemistry and Climate Model Intercomparison Project (ACCMIP): Evaluation Historical and Projected Changes

We present multi-model global datasets of nitrogen and sulfate deposition covering time periods from 1850 to 2100, calculated within the Atmospheric Chemistry and Climate Model Intercomparison Project (ACCMIP). The computed deposition fluxes are compared to surface wet deposition and ice-core measurements. We use a new dataset of wet deposition for 2000-2002 based on critical assessment of the quality of existing regional network data. We show that for present-day (year 2000 ACCMIP time-slice), the ACCMIP results perform similarly to previously published multi-model assessments. For this time slice, we find a multi-model mean deposition of 50 Tg(N) yr1 from nitrogen oxide emissions, 60 Tg(N) yr1 from ammonia emissions, and 83 Tg(S) yr1 from sulfur emissions. The analysis of changes between 1980 and 2000 indicates significant differences between model and measurements over the United States but less so over Europe. This difference points towards misrepresentation of 1980 NH3 emissions over North America. Based on ice-core records, the 1850 deposition fluxes agree well with Greenland ice cores but the change between 1850 and 2000 seems to be overestimated in the Northern Hemisphere for both nitrogen and sulfur species. Using the Representative Concentration Pathways to define the projected climate and atmospheric chemistry related emissions and concentrations, we find large regional nitrogen deposition increases in 2100 in Latin America, Africa and parts of Asia under some of the scenarios considered. Increases in South Asia are especially large, and are seen in all scenarios, with 2100 values more than double 2000 in some scenarios and reaching 1300 mg(N) m2 yr1 averaged over regional to continental scale regions in RCP 2.6 and 8.5, 3050 larger than the values in any region currently (2000). The new ACCMIP deposition dataset provides novel, consistent and evaluated global gridded deposition fields for use in a wide range of climate and ecological studies.

Lamarque, J.-F.↗
NASA NTRS2013

Multi-Model Mean Nitrogen and Sulfur Deposition from the Atmospheric Chemistry and Climate Model Intercomparison Project (ACCMIP): Evaluation of Historical and Projected Future Changes

We present multi-model global datasets of nitrogen and sulfate deposition covering time periods from 1850 to 2100, calculated within the Atmospheric Chemistry and Climate Model Intercomparison Project (ACCMIP). The computed deposition fluxes are compared to surface wet deposition and ice core measurements.We use a new dataset of wet deposition for 2000-2002 based on critical assessment of the quality of existing regional network data. We show that for present day (year 2000 ACCMIP time slice), the ACCMIP results perform similarly to previously published multi-model assessments. For this time slice, we find a multimodel mean deposition of approximately 50 Tg(N) yr−1 from nitrogen oxide emissions, 60 Tg(N) yr−1 from ammonia emissions, and 83 Tg(S) yr−1 from sulfur emissions. The analysis of changes between 1980 and 2000 indicates significant differences between model and measurements over the United States but less so over Europe. This difference points towards a potential misrepresentation of 1980 NH3 emissions over North America. Based on ice core records, the 1850 deposition fluxes agree well with Greenland ice cores, but the change between 1850 and 2000 seems to be overestimated in the Northern Hemisphere for both nitrogen and sulfur species. Using the Representative Concentration Pathways (RCPs) to define the projected climate and atmospheric chemistry related emissions and concentrations, we find large regional nitrogen deposition increases in 2100 in Latin America, Africa and parts of Asia under some of the scenarios considered. Increases in South Asia are especially large, and are seen in all scenarios, with 2100 values more than double their 2000 counterpart in some scenarios and reaching >1300 mg(N)m−2 yr−1 averaged over regional to continental-scale regions in RCP 2.6 and 8.5, 30-50% larger than the values in any region currently (circa 2000). However, sulfur deposition rates in 2100 are in all regions lower than in 2000 in all the RCPs. The new ACCMIP multimodel deposition dataset provides state-of-the-science, consistent and evaluated time slice (spanning 1850-2100) global gridded deposition fields for use in a wide range of climate and ecological studies.

Lamarque, J.-F.↗
NASA NTRS2022

Water Quality Contamination Sources and Controls for the Exploration Extra-vehicular Mobility Unit (xEMU)

NASA has been developing a new spacesuit, called the Exploration Extravehicular Mobility Unit (xEMU) for over a decade. This spacesuit is underdevelopment to support missions to the International Space Station (ISS) and also to the Moon. The xEMU uses controlled evaporative cooling through a membrane to reject waste heat from the crewmember, avionics, and environmental in-leak during autonomous operation. Given the unique mass and volume constraints imposed by the spacesuit application and the opportunities presented by the selection of a given membrane, the xEMU does not possess a separate feedwater loop to feed the evaporation process, rather the feedwater for the evaporation process is fed directly from the transport loop which collects heat from the sources within the suit. This has many benefits including mass/volume reductions from a lower component count within the system but does pose some additional potential constraints on water quality within the system in order to provide a working fluid that can be pumped, filtered, and used in contact with the remainder of the system while both avoiding fouling of the membrane as well as other deleterious effects such as creating conditions for corrosion of wetted surfaces within the transport loop. The discussion will seek to address the main sources of contamination and the applied controls. Sources considered will include: self-generated via materials selection and processes applied, influent working fluid, contamination of the influent working fluid via Ground Support Equipment (GSE) or processing equipment, microbial activity, and environmental influences such as elevated ambient CO2.

Colin Campbell↗
NASA NTRS2021

The Analysis of Using Satellite Soil Moisture Observations for Flood Detection, Evaluating Over the Thailand’s Great Flood of 2011

A flood monitoring and warning system provides critical information that can protect property and save lives. A basin-scale flood monitoring system requires an effective observation platform that offers extensive ground coverage of flood conditions, low latency, and high spatiotemporal resolution. While satellite imagery offers substantial spatial flood extent in detail due to its high spatial resolution, the coarse temporal resolution and cloud obstruction limit its near real-time application. Daily soil moisture data derived from satellite sensors at a scale of a few km can be used to monitor extreme wet surface conditions arising in flood occurrences. This study analyses the flood detection capabilities of several sources of soil moisture information, including the Soil Moisture and Ocean Salinity mission (SMOS), the Advanced Microwave Scanning Radiometer on EOS (AMSR-E), the Advanced SCATterometer (ASCAT) on MetOp, the Global Land Data Assimilation System (GLDAS), and the WaterGAP Global Hydrology Model (WGHM). In addition to soil moisture, the analysis includes measurements of surface reflectance from the Moderate Resolution Imaging Spectroradiometer (MODIS), precipitation measurements from the Tropical Rainfall Measuring Mission (TRMM), and terrestrial water storage estimates from the Gravity Recovery And Climate Experiment (GRACE) as proxies for flood inundations. The analysis was conducted over the Chao Phraya River Basin (CPB) in Thailand, where the Great Flood of 2011 led to one of the most significant economic losses in the country's history. Satellite-derived soil moisture exhibits a stronger correlation with the flood inundations than the precipitation, model-derived soil moisture, and terrestrial water storage data. SMOS soil moisture observation agrees best with the MODIS-derived flood extent/occurrence, both in terms of spatial distribution and timing, and providing approximated flood lead-time of one week or longer. A neural network constructed from SMOS and MODIS data is used to predict flood intensity/occurrence (given soil moisture input) with a predicted time window from eight days to thirty-two days. The short-term prediction (e.g., eight days) achieves the highest accuracy with an averaged recovery rate of approximately 60% (correlation coefficient). This study's results suggest a potential application of satellite soil moisture data in assisting flood monitoring and warning systems.

Satellite soil moisture↗
NASA NTRS2022

Local Scale (3-M) Soil Moisture Mapping Using SMAP and Planet Superdove

A capability for mapping meter-level resolution soil moisture with frequent temporal sampling over large regions is essential for quantifying local-scale environmental heterogeneity and eco-hydrologic behavior. However, available surface soil moisture (SSM) products generally involve much coarser grain sizes ranging from 30 m to several 10s of kilometers. Hence a new method is proposed to estimate 3-m resolution SSM using a combination of multi-sensor fusion, machine- learning (ML) and Cumulative Distribution Function (CDF) matching approaches. This method established favorable SSM correspondence between 3-m pixels and overlying 9-km grid cells from overlapping Planet SuperDove (PSD) observations and NASA Soil Moisture Active-Passive (SMAP) mission products. The resulting 3-m SSM predictions showed improved accuracy by reducing ab- solute bias and RMSE by ~0.01 cm3/cm3 over the original SMAP data in relation to in-situ soil moisture measurements for the Australian Yanco region, while preserving the high sampling frequency (1-3 day global revisit) and sensitivity to surface wetness (R 0.865) from SMAP. Heterogeneous soil moisture distributions varying with vegetation biomass gradients and irrigation regimes were generally captured within a selected study area. Further algorithm refinement and implementation for regional applications will allow for improvement in water resources management, precision agriculture, and disaster forecasts and responses.

soil moisture↗
NASA NTRS2024

Mapping Recent Coastal Shoreline Changes in Southwestern Alaska Using Landsat 8 Satellite Imagery

Coastal communities in Alaska are frequently subjected to storm surges that erode shorelines and riverbanks, which increases flood risks around critical village infrastructure. Coastal erosion in western Alaska may be occurring currently at rates as high as 15 m per year, but the region has not been mapped in enough detail to accurately assess recent shoreline and inland riverbank erosion rates. To update the mapping of changes in all of SWAlaska’s coastal margins, Landsat 8 satellite imagery was analyzed to detect trends in the normalized difference water index collected from 2013 to 2023. The normalized difference water index values range from -1 to 1, with negative values indicating majority land that includes soil and live vegetation cover and positive values indicating majority water coverage. Results showed marked coastal shoreline erosion at Chagvan Bay, Hagemeister Island, and Nanvak Bay over the past decade. Additional locations of recent bank erosion were detected on the Kuskokwim River, from its upriver mouth past the city of Bethel. Riverbank erosion was also detected in northern Nushagak Bay, and extensive surface-wetting trends around wetlands and riverbanks were detected near the village of Togiak. Moreover, many villages on the west coast of Alaska and in the Kuskokwim River Delta have recently documented climate change case studies highlighting bank erosion, indicating that a variety of related ecological disturbances are ongoing across the region.

Imagery↗
NASA NTRSDate not supplied

Identifying Sources of Sulfate Preserved in High Elevation Lava Tubes From Mauna Loa, Hawaii

Volcanic sulfates record a history of their formation pathways in their triple oxygen isotope compositions, making them a powerful target for understanding atmospheric chemistry. To understand how these isotopic signals may be preserved in sulfate minerals, we investigate multiple O and S isotopes of thenardite, mirabilite, and gypsum from in a Mars analog environment: a pair of lava tubes near the summit of Mauna Loa, Hawaii. Based on 16 O-, 17 O- 18 O compositions, the primary oxygen sources for sulfates in the lava tube are atmospheric oxygen (O 2 ), peroxide (H 2 O 2 ), and ozone (O 3 ). We suggest the isotopic signature of O 2 originates from combustion of reduced sulfur gases and/or elemental sulfur at the eruptive source or within the lava tube soon after skylight collapse. Sulfate with isotopic signatures of peroxide and ozone are typically expected from aqueous reactions in cloud droplets. Chemical modeling indicates the observed proportion of ozone sourced sulfate requires pH greater than ~5.4, higher than measured cloud water pH, instead suggesting the observed O 3 signature could not have formed in cloud water droplets. We interpret that sulfate possessing an ozone signature in the lava tube sulfates formed on wetted surfaces of the lava tubes with alkalinity from alteration of basaltic glass. Furthermore, the oxygen and sulfur isotopes of the sulfate are uncorrelated. Multiple sulfur isotopes ( 32 S- 33 S- 34 S- 36 S) from the Mauna Loa sulfates are consistent with ocean island basalt from Pitcairn, suggesting the sulfate-sulfur has not been modified compared to its volcanic source. The findings of this study indicate that oxidation by ozone plays a key role in the formation of sulfate within lava tubes. We also find that combustion is a significant pathway toward sulfuric acid formation in volcanic environments. Similar signatures should be expected on other planets if volcanism is a significant sulfate source, as has been suggested for Mars. If true, sulfates in returned samples from Mars may hold key information on pO 2 , pCO 2 and planetary scale oxygen fluxes at the time of sulfate formation.

Justin Hayles↗
DOE OSTI2022

A comparative study of mechanical and chemical durability of non-wetting superhydrophobic and lubricant-infused surfaces

Fabrication of bioinspired non-wetting superhydrophobic surfaces (SHS) and lubricant-infused surfaces (LIS) has been studied extensively on a variety of materials. In contrast, durability of the surfaces exposed to harsh mechanical and chemical environments has been the subject of little attention. This study considers the mechanical and chemical durability of SHS and LIS copper surfaces fabricated via facile electrodeposition and chemical etching methods. The as-fabricated surfaces demonstrate excellent non-wetting characteristics with water contact angle of 160° and sliding angle below 5°. The surfaces are subject to mechanical wear through scratch test and water jet impingement at 15 psi and 20 psi as well as accelerated corrosion following the ASTM-E407 standard. The performance of the electrodeposited and etched non-wetting surfaces is systematically assessed in terms of contact and sliding angles and corrosion rate in a simulated marine environment. All surfaces are shown to be robust to mechanical wear after scratch test, with excellent stability of contact and sliding angles, and up to two orders of magnitude reduced corrosion rate compared to bare copper surface. SHS retained steadfast non-wetting characteristics under high-pressure water jet tests compared to the other surfaces while LIS, regardless of texturing method, showed one to two orders of magnitude reduced corrosion rate compared to bare copper surface throughout water jet impingement and chemical durability tests. The study presents for the first time a systematic comparison of durability of SHS and LIS through a common set of fabrication and testing protocol and helps identify appropriate non-wetting surfaces and fabrication methods based on the use environment.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Enhanced Laplace Pressures for Functional Surfaces: Wicking, Switchability, and Selectivity

Abstract Wetting functionalities of rough surfaces are largely determined by the Laplace pressure generated across liquid–gas interfaces formed within surface structures. Typically, rough wetting surfaces create negative Laplace pressures, enabling capillary wicking, while rough non‐wetting surfaces create positive Laplace pressures, exhibiting fluid repellency. Here, with microfabricated reentrant structures, it is shown that the same surface can exhibit either a negative or positive Laplace pressure, regardless of its intrinsic wettability. This material‐independent Laplace pressure duality enables or enhances a range of wetting functionalities including wicking, switchability, and selectivity. On the same surface, capillary rise, capillary dip, and the combination of the two which leads to further enhancement of the total sustainable capillary height and Laplace pressure, the driving force for wicking is demonstrated. Further, active switching of wetting states between the hemiwicking and the repellent Cassie state on reentrant structures is shown. Moreover, with a water‐hexane mixture system, selective wetting of reentrant structures are demonstrated, that is, water can be selectively wicked or repelled in the presence of hexane, and vice versa. These functionalities are achieved, which would typically require complex chemical coatings, solely using surface structures, thus largely expanding the design space for a wide range of thermofluidic applications.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Molecular Dynamics Investigation of Nanoscale Hydrophobicity of Polymer Surfaces: What Makes Water Wet?

The wettability of a polymer surface–related to its hydrophobicity or tendency to repel water–can be crucial for determining its utility, such as for a coating or a purification membrane. While wettability is commonly associated with the macroscopic measurement of a contact angle between surface, water, and air, the molecular physics that underlie these macroscopic observations are not fully known, and anticipating relative behavior of different polymers is challenging. To address this gap in molecular-level understanding, we use molecular dynamics simulations to investigate and contrast interactions of water with six chemically distinct polymers: polytetrafluoroethylene, polyethylene, polyvinyl chloride, poly(methyl methacrylate), Nylon 66, and polyvinyl alcohol. We show that several prospective quantitative metrics for hydrophobicity agree well with experimental contact angles. Moreover, the behavior of water in proximity to these polymer surfaces can be distinguished with analysis of interfacial water dynamics, extent of hydrogen bonding, and molecular orientation–even when macroscopic measures of hydrophobicity are similar. The predominant factor dictating wettability is found to be the extent of hydrogen bonding between polymer and water, but the precise manifestation of hydrogen bonding and its impact on surface-water structure varies. In the absence of hydrogen bonding, other molecular interactions and polymer mechanics control hydrophobic ordering. Furthermore, these results provide new insights into how polymer chemistry specifically impacts water-polymer interactions and translates to surface hydrophobicity. Such factors may facilitate the design or processing of polymer surfaces to achieve targeted wetting behavior, and presented analyses can be useful in studying the interfacial physics of other systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1994

Contrasting conditions of surface water balance in wet years and dry years as a possible land surface-atmosphere feedback mechanism in the West African Sahel

The climate of West Africa, in particular the Sahel, is characterized by multiyear persistence of anomalously wet or dry conditions. Its Southern Hemisphere counterpart, the Kalahari, lacks the persistence that is evident in the Sahel even though both regions are subject to similar large-scale forcing. It has been suggested that land surface-atmosphere feedback contributes to this persistence and to the severity of drought. In this study, surface energy and water balance are quantified for nine stations along a latitudinal transect that extends from the Sahara to the Guinea coast. In the wetter regions of West Africa, the difference between wet and dry years is primarily reflected in the magnitude of runoff. For the Sahel and drier locations, evapotranspiration and soil moisture are more sensitive to rainfall anomalies. The increase in evapotranspiration, and hence latent heating, over the Sahel in wet years alters the thermal structure and gradients of the overlying atmosphere and thus the strength of the African easterly jet (AEJ) at 700 mb. The difference between dry and wet Augusts corresponds to a decrease in magnitude of the AEJ at 15 deg N on the order of 2.6 m/s, which is consistent with previous studies of observed winds. Spatial patterns were also developed for surface water balance parameters for both West Africa and southern Africa. Over southern Africa, the patterns are not as spatially homogeneous as those over West Africa and are lower in magnitude, thus supporting the suggestion that the persistence of rainfall anomalies in the Sahel might be due, at least in part, to land-atmosphere feedback, and that the absence of such persistence in the Kalahari is a consequence of less significant changes in surface water and energy balance.

Lare, A. R.↗
NASA NTRS1991

Graphite/copper alloy interfacial energies determined using the sessile drop method

Graphite surfaces are not wet by pure copper. This lack of wetting is responsible for a debonding phenomenon that was found in continuous graphite fiber/copper matrix composites materials subjected to elevated temperatures. By suitably alloying copper, its capability to wet graphite surfaces can be enhanced. In situ measurements of graphite/copper alloy wetting angles were made using the sessile drop method. Interfacial energy values were calculated based upon these measurements.

Devincent, Sandra M.↗
NASA NTRS2023

Surface Warming and Wetting Due to Methane’s Longwave Radiative Effects Muted By Shortwave Absorption

Although greenhouse gases absorb primarily long-wave radiation, they also absorb short-wave radiation. Recent studies have highlighted the importance of methane short-wave absorption, which enhances its stratospherically adjusted radiative forcing by up to ~ 15%. The corresponding climate impacts, however, have been only indirectly evaluated and thus remain largely unquantified. Here we present a systematic, unambiguous analysis using one model and separate simulations with and without methane short-wave absorption. We find that methane short-wave absorption counteracts ~30% of the surface warming associated with its long-wave radiative effects. An even larger impact occurs for precipitation as methane short-wave absorption offsets ~60% of the precipitation increase relative to its long-wave radiative effects. The methane short-wave-induced cooling is due largely to cloud rapid adjustments, including increased low-level clouds, which enhance the reflection of incoming short-wave radiation, and decreased high-level clouds, which enhance outgoing long-wave radiation. The cloud responses, in turn, are related to the profile of atmospheric solar heating and corresponding changes in temperature and relative humidity. Despite our findings, methane remains a potent contributor to global warming, and efforts to reduce methane emissions are vital for keeping global warming well below 2 °C above preindustrial values.

radiative forcing↗
NASA NTRS1995

Interfacial Effects on the Thermal and Mechanical Properties of Graphite/Copper Composites

Graphite surfaces are not wet by pure copper. This lack of wetting has been responsible for a debonding phenomenon that has been found in continuous graphite fiber reinforced copper matrix composites subjected to elevated temperatures. By suitably alloying copper, its ability to wet graphite surfaces can be enhanced. Information obtained during sessile drop testing has led to the development of a copper-chromium alloy that suitably wets graphite. Unidirectionally reinforced graphite/copper composites have been fabricated using a pressure infiltration casting procedure. P100 pitch-based fibers have been used to reinforce copper and copper-chromium alloys. X-ray radiography and optical microscopy have been used to assess the fiber distribution in the cast composites. Scanning electron microscopy and Auger electron spectroscopy analyses were conducted to study the distribution and continuity of the chromium carbide reaction phase that forms at the fiber/matrix interface in the alloyed matrix composites. The effects of the chromium in the copper matrix on the mechanical and thermal properties of P100Gr/Cu composites have been evaluated through tensile testing, three-point bend testing, thermal cycling and thermal conductivity calculations. The addition of chromium has resulted in an increased shear modulus and essentially zero thermal expansion in the P100Gr/Cu-xCr composites through enhanced fiber/matrix bonding. The composites have longitudinal tensile strengths in excess of 700 MPa with elastic moduli of 393 GPa. After 100 hr at 760 deg C 84 percent of the as-cast strength is retained in the alloyed matrix composites. The elastic moduli are unchanged by the thermal exposure. It has been found that problems with spreading of the fiber tows strongly affect the long transverse tensile properties and the short transverse thermal conductivity of the P100Gr/Cu-xCr composites. The long transverse tensile strength is limited by rows of touching fibers which are paths of easy crack propagation under low tensile loads. The short transverse thermal conductivity is dictated by the fiber/matrix interface. Conduction across this interface has been estimated to be two orders of magnitude lower than that across the composite. This is due to the mechanical, and not chemical, nature of Gr/Cu bond.

Devincent, Sandra Marie↗
NASA NTRS2010

Lunar Surface Systems Wet-Bath Design Evaluation

The goal of the current evaluation was to examine five different wet-bath architectural design concepts. The primary means of testing the concepts required participants to physically act-out a number of functional tasks (e.g., shaving, showering, changing clothes, maintenance) in order to give judgments on the affordance of the volume as based on the design concepts. Each of the concepts was designed in such a way that certain features were exploited - for example, a concept may have a large amount of internal stowage, but minimum amount of usable space to perform tasks. The results showed that the most preferred concept was one in which stowage and usable space were balanced. This concept allowed for a moderate amount of stowage with some suggested redesign, but would not preclude additional personal items such as clothing. This concept also allowed for a greater distance to be achieved between the toilet and the sink with minimum redesign, which was desirable. Therefore, the all-in-one (i.e., toilet, sink, and shower all occupying a single volume) wet-bath concept seemed to be a viable solution in which there is a minimal amount of overall volume available with certain lunar habitat configurations.

Thompson, Shelby↗
DOE OSTI2022

Toward controlling wetting hysteresis with nanostructured surfaces derived from block copolymer self-assembly

The synthesis of nanostructured surfaces via block copolymer (BCP) self-assembly enables a precise control of the surface feature shape within a range of dimensions of the order of tens of nanometers. Herein, this work studies how to exploit this ability to control the wetting hysteresis and liquid adhesion forces as the substrate undergoes chemical aging and changes in its intrinsic wettability. Via BCP self-assembly we fabricate nanostructured surfaces on silicon substrates with a hexagonal array of regular conical pillars having a fixed period (52 nm) and two different heights (60 and 200 nm), which results in substantially different lateral and top surface areas of the nanostructure. The wetting hysteresis of the fabricated surfaces is characterized using force–displacement measurements under quasistaic conditions and over sufficiently long periods of time for which the substrate chemistry and surface energy, characterized by the Young contact angle, varies significantly. The experimental results and theoretical analysis indicate that controlling the lateral and top area of the nanostructure not only controls the degree of wetting hysteresis but can also make the advancing and receding contact angles less susceptible to chemical aging. These results can help rationalize the design of nanostructured surfaces for different applications such as self-cleaning, enhanced heat transfer, and drag reduction in micro/nanofluidic devices.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2022

Multiscale water drop contact angles at selected silica surfaces

In this paper, multiscale advancing contact angles for glycerol/water drops at silica surfaces are reported for millidrops, submicron-drops, and nanodrops. Selected silica surfaces were muscovite, silicon, and talc. The contact angles for millidrops (1–2 mm) were determined by the traditional sessile drop technique. For submicron-drops (0.1–1.0 μm), a hollow tip Atomic Force Microscope (AFM) procedure was used. The contact angles for nanodrops (~7 nm) were examined from Molecular Dynamics (MD) simulation. The results were compared to evaluate the effect of drop size on the contact angle. In the case of the hydrophobic talc surface, the 75° advancing contact angle did not vary significantly with drop size. For the hydrophilic muscovite surface, the water drop wet the surface and an advancing contact angle of about 10° was found for the millidrops and submicron-drops. However, for the MD simulated nanodrops, attachment and spreading of the ~7 nm drop created a 2D film of molecular dimensions, the contact angle of which was difficult to define and varied from 0° to 17°. Perhaps of equal interest from the MD simulation results was that the spreading of the glycerol/water nanodrop at the muscovite surface resulted in crystallographic directional transport of water molecules to the extremities of the 2D film. Such separation and segregation left the center of the film with an increased concentration of glycerol. Based on these results, the line tension, which has been found in other investigations to account for contact angle decrease with a decrease in drop size, does not seem to be a significant factor in this study.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Wetting of a Hydrophobic Surface: Far-IR Action Spectroscopy and Dynamics of Microhydrated Naphthalene

The interaction of water and polycyclic aromatic hydrocarbons is of fundamental importance in areas as diverse as materials science and atmospheric and interstellar chemistry. The interplay between hydrogen bonding and dipole–π interactions results in subtle dynamics that are challenging to describe from first principles. Here, we employ far-IR action vibrational spectroscopy with the infrared free-electron laser FELIX to investigate naphthalene with one to three water molecules. We observe diffuse bands associated with intermolecular vibrational modes that serve as direct probes of the loose binding of water to the naphthalene surface. These signatures are poorly reproduced by static DFT or Møller–Plesset computations. Instead, a rationalization is achieved through Born–Oppenheimer Molecular Dynamics simulations, revealing the active mobility of water over the surface, even at low temperatures. Therefore, our work provides direct insights into the wetting interactions associated with shallow potential energy surfaces while simultaneously demonstrating a solid experimental–computational framework for their investigation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗