Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “shallow water”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 487 records · Page 27
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Shallow cloud variability in Houston, Texas, during the ESCAPE and TRACER field experiments

Shallow convection plays an important role in Earth's climate system by regulating the vertical transport of heat, moisture, and momentum in the lower troposphere. Aerosols, large-scale meteorology, and low-level convergence influence the spatiotemporal variability in shallow convection, and the coastal urban area of Houston, Texas, is an ideal laboratory to investigate these complex interactions. Here, geostationary satellite and ground-based radar observations from June to September 2022 during the TRacking Aerosol Convection interactions ExpeRiment (TRACER) and Experiment of Sea Breeze Convection, Aerosols, Precipitation, and Environment (ESCAPE) field campaigns are used to characterize the spatial coverage, vertical extent, and precipitation fraction of shallow convective clouds. The fused operational remote sensing datasets over a 250 km × 250 km domain are evaluated against profiling observations. The domain-wide diurnal shallow cloud fractions are used to identify four distinct modes of shallow convection. In all clusters, the domain-wide cloud fractions are consistently higher than the domain-wide precipitation fractions, and shallow cloud fractions are higher over water than they are over land, while the shallow precipitation fractions show the opposite behavior. In the two modes with minimal deep cloud activity, shallow cloud frequency is highest over ocean in the early morning, and there is a transition to higher shallow cloud frequency over land by the afternoon in one cluster or to high shallow cloud frequencies everywhere by the afternoon in the other. Lastly, we find regions with higher shallow cloud top heights and a large region along the coastline where shallow clouds are more likely to precipitate.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS2016

Modeling the Thickness of Perennial Ice Covers on Stratified Lakes of the Taylor Valley, Antarctica

A one-dimensional ice cover model was developed to predict and constrain drivers of long term ice thickness trends in chemically stratified lakes of Taylor Valley, Antarctica. The model is driven by surface radiative heat fluxes and heat fluxes from the underlying water column. The model successfully reproduced 16 years (between 1996 and 2012) of ice thickness changes for west lobe of Lake Bonney (average ice thickness = 3.53 m; RMSE = 0.09 m, n = 118) and Lake Fryxell (average ice thickness = 4.22 m; RMSE = 0.21 m, n = 128). Long-term ice thickness trends require coupling with the thermal structure of the water column. The heat stored within the temperature maximum of lakes exceeding a liquid water column depth of 20 m can either impede or facilitate ice thickness change depending on the predominant climatic trend (temperature cooling or warming). As such, shallow (< 20 m deep water columns) perennially ice-covered lakes without deep temperature maxima are more sensitive indicators of climate change. The long-term ice thickness trends are a result of surface energy flux and heat flux from the deep temperature maximum in the water column, the latter of which results from absorbed solar radiation.

heat fluxes from the underlying water column↗
DOE OSTI2025

Downward Convective Moisture Transport Dominated by a Few Overshooting Clouds in Marine and Continental Shallow Convection

Abstract In a previous study (Xiao et al., 2023, https://doi.org/10.1029/2022ms003526 ), we found that ignoring the moist convective downdrafts associated with overshooting clouds in parameterizations can lead to significant biases in the simulated depth and liquid water content of a shallow cloud layer. In this study, we seek to better quantify the properties of the clouds responsible for these moist downdrafts to help improve shallow convection parameterizations. We apply a 3‐D cloud‐tracking algorithm to large‐eddy simulations (LESs) of marine and continental shallow convection. We find that top 1% and 2% of the tracked cloud population ranked by lifetime‐mean cloud‐base mass flux can explain 90%–95% of the total downward moisture transport in the upper cloud layer whereas top 10%–20% is required to explain 90%–95% of the total upward moisture transport near mean cloud base. The vertical structure of the clouds in the top 1% and 2% (the overshooting “deep mode”) is also distinctively different from that of the rest of the cloud population (the “shallow mode”). Shallow convection parameterizations need to capture accurately the properties and convective transports of the clouds in both the deep and shallow modes. To do that, our results suggest that mass‐flux parameterizations need to (a) accurately predict the size and number of the deep‐mode clouds and (b) explicitly represent overshooting cloud updrafts and associated moist downdrafts.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Direct Observation of the Depth of Active Groundwater Circulation in an Alpine Watershed

Abstract The depth of active groundwater circulation is a fundamental control on stream flows and chemistry in mountain watersheds, yet it remains challenging to characterize and is rarely well constrained. We collected hydraulic conductivity, hydraulic head, temperature, chemical, noble gas, and 3 H/ 3 He groundwater age data from discrete levels in two boreholes 46 and 81 m deep in an alpine watershed, in combination with chemical and age data from shallow groundwater discharge, to discern groundwater flow rates at different depths and directly observe active and inactive groundwater. Vertical head gradients are steep (average of 0.4) and thermal profiles are consistent with typical linear conductive continental geotherms. Groundwater deeper than ∼20 m is distinct from shallow groundwater and creek water in its chemistry, noble gas signature, and age (dominantly >65 years compared to <9 years). Together these results suggest low vertical groundwater flow velocities and a relatively shallow active circulation depth of ∼20 m. This hypothesis is tested with a simple 2‐D numerical fluid flow and heat transport model representing a hillslope transect through the two boreholes. The modeling indicates that the subhorizontally bedded sedimentary rocks underlying the basin are highly anisotropic with low vertical hydraulic conductivity, and at most ∼10% of bedrock recharge (equivalent to <2% of stream baseflow) flows below a depth of 20 m. The study demonstrates the considerable value of discrete‐depth hydrogeologic, chemical, and age data for determining active circulation depth, and illustrates an approach for maximizing the utility of individual boreholes drilled for mountain bedrock aquifer characterization.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS2011

The 2010 AOP Workshop Summary Report

The rationale behind the current workshop, which was hosted by Biospherical Instruments Inc. (BSI), was to update the community and get community input with respect to the following: topics not addressed during the first workshop, specifically the processing of above-water apparent optical property (AOP data) within the Processing of Radiometric Observations of Seawater using Information Technologies (PROSIT) architecture; PROSIT data processing issues that have developed or tasks that have been completed, since the first workshop; and NASA instrumentation developments, both above- and in-water, that are relevant to both workshops and next generation mission planning. The workshop emphasized presentations on new AOP instrumentation, desired and required features for processing above-water measurements of the AOPs of seawater, working group discussions, and a community update for the in-water data processing already present in PROSIT. The six working groups were organized as follows: a) data ingest and data products; b) required and desired features for optically shallow and optically deep waters; c) contamination rejection (clouds), corrections, and data filtering; d) sun photometry and polarimetry; e) instrumentation networks; and f) hyperspectral versus fixed-wavelength sensors. The instrumentation networks working group was intended to provide more detailed information about desired and required features of autonomous sampling systems. Plenary discussions produced a number of recommendations for evolving and documenting PROSIT.

Hooker, Stanford B.↗
DOE OSTI2024

Save or spend? Diverging water‐use strategies of grasses and encroaching clonal shrubs

Abstract Shrub encroachment is one of the primary threats to mesic grasslands around the world. This dramatic shift in plant cover has the potential to alter ecosystem‐scale water budgets and responses to novel rainfall regimes. Understanding divergent water‐use strategies among encroaching shrubs and the grasses they replace is critical for predicting shifts in ecosystem‐scale water dynamics as a result of shrub encroachment, particularly if drought events become more frequent and/or severe in the future. In this study, we assessed how water‐use traits of a rapidly encroaching clonal shrub (Cornus drummondii) and a dominant C 4 grass (Andropogon gerardii) impact responses to changes in water availability in tallgrass prairie. We assessed intra‐annual change in depth of water uptake, turgor loss point and stomatal regulation in each species. Sampling took place at Konza Prairie Biological Station (northeastern KS, USA) during the 2021 and 2022 growing seasons. Cornus drummondiishifted from shallow to deep soil water sources across the 2021 and 2022 growing seasons. This plasticity in depth of water uptake facilitated a ‘wasteful’ water‐use strategy inC. drummondii, where stomatal conductance and transpiration rates continued to increase even when no further gain in photosynthetic rate occurred.A. gerardiiphotosynthetic rates and stomatal conductance were more variable through time and were more responsive to changes in leaf water potential thanC. drummondii. However, intra‐annual adjustment of turgor loss point was more pronounced inC. drummondii(Δπ TLP = −0.48 MPa ± 0.15 SD) than inA. gerardii(Δπ TLP = −0.29 MPa ± 0.19 SD). Synthesis. These results suggest thatC. drummondiiis highly resilient to changes in water availability in surface soils and will likely remain unaffected by future droughts unless they are severe enough to reduce the availability of deep soil water. Given that clonal shrubs are key invaders of grasslands world‐wide, increased leaf‐level water loss is expected to accelerate ecosystem‐level drying as clonal shrub encroachment proceeds in mesic grasslands.

Environmental Sciences & Ecology↗
NASA NTRS1999

Effects of Precipitation on Ocean Mixed-Layer Temperature and Salinity as Simulated in a 2-D Coupled Ocean-Cloud Resolving Atmosphere Model

A two-dimensional coupled ocean-cloud resolving atmosphere model is used to investigate possible roles of convective scale ocean disturbances induced by atmospheric precipitation on ocean mixed-layer heat and salt budgets. The model couples a cloud resolving model with an embedded mixed layer-ocean circulation model. Five experiment are performed under imposed large-scale atmospheric forcing in terms of vertical velocity derived from the TOGA COARE observations during a selected seven-day period. The dominant variability of mixed-layer temperature and salinity are simulated by the coupled model with imposed large-scale forcing. The mixed-layer temperatures in the coupled experiments with 1-D and 2-D ocean models show similar variations when salinity effects are not included. When salinity effects are included, however, differences in the domain-mean mixed-layer salinity and temperature between coupled experiments with 1-D and 2-D ocean models could be as large as 0.3 PSU and 0.4 C respectively. Without fresh water effects, the nocturnal heat loss over ocean surface causes deep mixed layers and weak cooling rates so that the nocturnal mixed-layer temperatures tend to be horizontally-uniform. The fresh water flux, however, causes shallow mixed layers over convective areas while the nocturnal heat loss causes deep mixed layer over convection-free areas so that the mixed-layer temperatures have large horizontal fluctuations. Furthermore, fresh water flux exhibits larger spatial fluctuations than surface heat flux because heavy rainfall occurs over convective areas embedded in broad non-convective or clear areas, whereas diurnal signals over whole model areas yield high spatial correlation of surface heat flux. As a result, mixed-layer salinities contribute more to the density differences than do mixed-layer temperatures.

Li, Xiaofan↗
NASA NTRS1993

Stable isotopic biogeochemistry of carbon and nitrogen in a perennially ice-covered Antarctic lake

Lake Hoare (77 degrees 38' S, 162 degrees 53' E) is an amictic, oligotrophic, 34-m-deep, closed-basin lake in Taylor Valley, Antarctica. Its perennial ice cover minimizes wind-generated currents and reduces light penetration, as well as restricts sediment deposition into the lake and the exchange of atmospheric gases between the water column and the atmosphere. The biological community of Lake Hoare consists solely of microorganisms -- both planktonic populations and benthic microbial mats. Lake Hoare is one of several perennially ice-covered lakes in the McMurdo Dry Valleys that represent the end-member conditions of cold desert and saline lakes. The dry valley lakes provide a unique opportunity to examine lacustrine processes that operate at all latitudes, but under an extreme set of environmental conditions. The dry valley lakes may also offer a valuable record of catchment and global changes in the past and present. Furthermore, these lakes are modern-day equivalents of periglacial lakes that are likely to have been common during periods of glacial maxima at temperate latitudes. We have analyzed the dissolved inorganic carbon (DIC) of Lake Hoare for delta 13C and the organic matter of the sediments and sediment-trap material for delta 13C and delta 15N. The delta 13C of the DIC indicates that 12C is differentially removed in the shallow, oxic portions of the lake via photosynthesis. In the anoxic portions of the lake (27-34 m) a net addition of 12C to the DIC pool occurs via organic matter decomposition. The dissolution of CaCO3 at depth also contributes to the DIC pool. Except near the Canada Glacier where a substantial amount of allochthonous organic matter enters the lake, the organic carbon being deposited on the lake bottom at different sites is isotopically similar, suggesting an autochthonous source for the organic carbon. Preliminary inorganic carbon flux calculations suggest that a high percentage of the organic carbon fixed in the water column is remineralized as it falls through the water column. At nearby Lake Fryxell, the substantial (relative to Lake Hoare) glacial meltstream input overprints Fryxell's shallow-water biological delta 13C signal with delta 13C-depleted DIC. In contrast, Lake Hoare is not significantly affected by surface-water input and mixing, and therefore the delta 13C patterns observed arise primarily from biological dynamics within the lake. Organic matter in Lake Hoare is depleted in 15N, which we suggest is partially the result of the addition of relatively light inorganic nitrogen into the lake system from terrestrial sources.

NASA Program Exobiology↗
NASA NTRS2021

Quantitative Investigation of Radiometric Interactions between Snowfall, Snow Cover, and Cloud Liquid Water over Land

Falling snow alters its own microwave signatures when it begins to accumulate on the ground, making retrieval of snowfall challenging. This paper investigates the effects of snow-cover depth and cloud liquid water content on microwave signatures of terrestrial snowfall using reanalysis data and multi-annual observations by the Global Precipitation Measurement (GPM) core satellite with particular emphasis on the 89 and 166 GHz channels. It is found that over shallow snow cover (snow water equivalent (SWE) ≤100 kg/sq. m) and low values of cloud liquid water path (LWP 100–150 g/sq. m), the scattering of light snowfall (intensities ≤0.5 mm/ h) is detectable only at frequency 166 GHz, while for higher snowfall rates, the signal can also be detected at 89 GHz. However, when SWE exceeds 200 kg/sq. m and the LWP is greater than 100–150 g/sq. m, the emission from the increased liquid water content in snowing clouds becomes the only surrogate microwave signal of snowfall that is stronger at frequency 89 than 166 GHz. The results also reveal that over high latitudes above 60°N where the SWE is greater than 200 kg/sq. m and LWP is lower than 100–150 g/sq. m, the snowfall microwave signal could not be detected with GPM without considering a priori data about SWE and LWP. Our findings provide quantitative insights for improving retrieval of snowfall in particular over snow-covered terrain.

Zeinab Takbiri↗
NASA NTRS1994

Volatiles in the Earth: All shallow and all recycled

A case can be made that accretion of the Earth was a high-temperature process and that the primordial Earth was dry. A radial zone-refining process during accretion may have excluded low-melting point and volatile material, including large-ion lithophile elements toward the surface, leaving a refractory and zoned interior. Water, sediments and altered hydrous oceanic crust are introduced back into the interior by subduction, a process that may be more efficient today than in the past. Seismic tomography strongly suggests that a large part of the uppermantle is above the solidus, and this implies wet melting. The mantle beneath Archean cratons has very fast seismic velocities and appears to be strong to 150 km or greater. This is consistent with very dry mantle. It is argued that recycling of substantial quantities of water occurs in the shallow mantle but only minor amounts recycle to depths greater than 200 km. Recycling also oxidizes that mantle; ocean island ('hotspot') basalts are intermediate in oxidation state to island-arc and midocean ridge basalts (MORB). This suggests a deep uncontaminated reservoir for MORB. Plate tectonics on a dry Earth is discussed in order to focus attention on inconsistencies in current geochemical models of terrestrial evolution and recycling.

Anderson, Don L.↗
DOE OSTI2021

Characterization of Offshore Storage Resource Potential in the Central Planning Area of the Gulf of Mexico

This report contains a brief overview of the several studies that provide the basis for this work and details the reservoir characterization efforts that have been completed to date. Briefly, geological characterization data suggests that the deep-water reservoirs are the result of the interplay between turbidite depositional systems and salt tectonics. Project Partners have estimated the CO 2 storage capacity associated with saline reservoirs and that associated with CO 2 -Enhanced Oil Recovery (EOR) in the state waters of Louisiana. In addition, Project Partners have conducted a detailed analysis of CO 2 storage potential associated with CO 2 -EOR in the central planning area of the GOM. This work estimates that 3,140 million metric tonnes of CO 2 can be stored in optimal reservoirs of the shallow- and deep-water central GOM. A reduced order modeling and machine learning approach is introduced that will be used to evaluate CO 2 storage capacity and plume dynamics for down-selected, reservoir-specific, saline characterization. Last, a brief discussion establishes how the data presented in this report will support future work.

02 PETROLEUM↗
NASA NTRS2013

Mars: A Planet with a Dynamic Climate System

Mars is a well-observed planet. Since the 1960s orbiters, landers, rovers, and earth-based telescopic observations show that its climate system is dynamic. Its dynamic nature, largely the result of atmosphere-surface interactions, is most obvious in the seasonal cycles of dust, water, and carbon dioxide that define the planet's climate system. These cycles are linked through the global circulation and MGS, Odyssey, Phoenix, MER, Mars Express, MRO, and now MSL have continuously observed them at Mars for the past 16 years. Their observations show that while the seasonal cycles are largely annually repeatable, there are interannual variations. Planet-encircling dust storms, for example, are quasi-triennial and originate over a broader range of seasons and locations than previously thought. Water moves from pole-to-pole each year in a largely, but not precisely, repeatable pattern that suggests but does not demand non-polar surface reservoirs. And the seasonal CO2 polar caps grow and retreat in a very predictable way with only minor deviations from year-to-year in spite of significant differences in atmospheric dust content. These behaviors suggest a complicated but robust coupled system in which these cycles interact to produce the greatest interannual variability in the dust cycle and least variability in the CO2 cycle. The nature of these interactions is the subject of ongoing research, but clouds, both water ice and CO2 ice, now appear to play a bigger role than believed at the end of the 20th century. There may also be some long-term trends in these cycles as there is evidence from imaging data, for example, that the south polar residual cap may not be stable on decadal to centennial time scales. On even longer time scales, the discovery of as much as 5 mb global equivalent of buried CO2 ice near the south pole, the detection of vast quantities of subsurface water ice at very shallow depths in midlatitudes of both hemispheres, and the presence of remnant glacial features at almost all latitudes, strongly suggests the possibility of significant climate change associated with orbital variations. Some of the major questions these data raise concern how closed the seasonal cycles are and which reservoirs are gaining or loosing, the cause of the large interannual variability of the dust cycle and how it couples to the water and CO2 cycles, and the mechanisms for the origin of past glacial activity and the emplacement and removal of subsurface ice. While many of these questions can be addressed with continued research based on existing data, new observations focused on atmosphere surface-interactions would provide valuable constraints on how dust, water, and CO2 move between the surface and atmosphere.

CO2 cycles↗
NASA NTRS2012

Using Remotely Sensed Data and Hydrologic Models to Evaluate the Effects of Climate Change on Shallow Aquatic Ecosystems in the Mobile Bay, AL Estuary

Coastal systems in the northern Gulf of Mexico, including the Mobile Bay, AL estuary, are subject to increasing pressure from a variety of activities including climate change. Climate changes have a direct effect on the discharge of rivers that drain into Mobile Bay and adjacent coastal water bodies. The outflows change water quality (temperature, salinity, and sediment concentrations) in the shallow aquatic areas and affect ecosystem functioning. Mobile Bay is a vital ecosystem that provides habitat for many species of fauna and flora. Historically, submerged aquatic vegetation (SAV) and seagrasses were found in this area of the northern Gulf of Mexico; however the extent of vegetation has significantly decreased over the last 60 years. The objectives of this research are to determine: how climate changes affect runoff and water quality in the estuary and how these changes will affect habitat suitability for SAV and seagrasses. Our approach is to use watershed and hydrodynamic modeling to evaluate the impact of climate change on shallow water aquatic ecosystems in Mobile Bay and adjacent coastal areas. Remotely sensed Landsat data were used for current land cover land use (LCLU) model input and the data provided by Intergovernmental Panel on Climate Change (IPCC) of the future changes in temperature, precipitation, and sea level rise were used to create the climate scenarios for the 2025 and 2050 model simulations. Project results are being shared with Gulf coast stakeholders through the Gulf of Mexico Data Atlas to benefit coastal policy and climate change adaptation strategies.

Estes, M. G.↗
NASA NTRS2002

Quantification of Surface Suspended Sediments along a River Dominated Coast with NOAA AVHRR and SeaWiFS Measurements: Louisiana, USA

The ability to quantify suspended sediment concentrations accurately over both time and space using satellite data has been a goal of many environmental researchers over the past few decades This study utilizes data acquired by the NOAA Advanced Very High Resolution Radiometer (AVHRR) and the Orbview-2 Sea-viewing wide field-of-view (SeaWiFS) ocean colour sensor, coupled with field measurements to develop statistical models for the estimation of near-surface suspended sediment and suspended solids "Ground truth" water samples were obtained via helicopter, small boat and automatic water sampler within a few hours of satellite overpasses The NOAA AVHRR atmospheric correction was modified for the high levels of turbidity along the Louisiana coast. Models were developed based on the field measurements and reflectance/radiance measurements in the visible and near infrared Channels of NOAA-14 and Orbview-2 SeaWiFS. The best models for predicting surface suspended sediment concentrations were obtained with a NOAA AVHRR Channel 1 (580-680nm) cubic model, Channel 2 (725-1100 nm) linear mod$ and SeaWiFs Channel 6 (660-68Onm) power modeL The suspended sediment models developed using SeaWiFS Channel 5 (545-565 nm) were inferior, a result that we attribute mainly to the atmospheric correction technique, the shallow depth of the water samples and absorption effects from non-sediment water constituents.

Myint, S. W.↗
NASA NTRS2011

Subtropical Gyre Variability as Seen from Satellites

A satellite multi-sensor approach is used to analyse the biological response of open ocean regions of the subtropical gyres to changes in physical forcing. Thirteen years (1998-2010) of SeaWiFS chlorophyll a (Chl-a), combined with concurrent satellite records of sea-surface temperature (SST) and sea level height, were analysed to investigate the seasonal and interannual variability of Chl-a concentration within these immense so-called ocean deserts. The seasonal variability of Chl-a within the gyres is driven mostly by the warming/cooling of surface waters. Summer warming promotes shallower mixed layers and lower Chl-a due to a reduction of vertical mixing and consequently a decrease in nutrient supply. The opposite happens during the winter cooling period. Therefore, long-term trends in SST have the potential to cause an impact on the interannual variability of Chl-a. Our analyses show that, during the 13 whole years of SeaWiFS data record, the North Pacific, Indian Ocean, and North Atlantic gyres experienced a decrease in Chl-a of 9%, 12%, and 11%, respectively, with corresponding SST increases of 0.27 C, 0.42 C, and 0.32 C. The South Pacific and South Atlantic gyres also showed warming trends but with weak positive trends in Chl-a that are not statistically significant. We hypothesize that the warming of surface waters in these two gyres are counterbalanced by other interacting physical and biological driving mechanisms, as indicated in previous studies.

Signorini, Sergio R.↗
NASA NTRS2000

Development and Testing of Coupled Land-surface, PBL and Shallow/Deep Convective Parameterizations within the MM5

The objective of this investigation was to study the role of shallow convection on the regional water cycle of the Mississippi and Little Washita Basins using a 3-D mesoscale model, the PSUINCAR MM5. The underlying premise of the project was that current modeling of regional-scale climate and moisture cycles over the continents is deficient without adequate treatment of shallow convection. It was hypothesized that an improved treatment of the regional water cycle can be achieved by using a 3-D mesoscale numerical model having a detailed land-surface parameterization, an advanced boundary-layer parameterization, and a more complete shallow convection parameterization than are available in most current models. The methodology was based on the application in the MM5 of new or recently improved parameterizations covering these three physical processes. Therefore, the work plan focused on integrating, improving, and testing these parameterizations in the MM5 and applying them to study water-cycle processes over the Southern Great Plains (SGP): (1) the Parameterization for Land-Atmosphere-Cloud Exchange (PLACE) described by Wetzel and Boone; (2) the 1.5-order turbulent kinetic energy (TKE)-predicting scheme of Shafran et al.; and (3) the hybrid-closure sub-grid shallow convection parameterization of Deng. Each of these schemes has been tested extensively through this study and the latter two have been improved significantly to extend their capabilities.

Stauffer, David R.↗
DOE OSTI2025

Formation of Water Networks on Anionic Perylene

We present infrared photodissociation spectra of hydrated perylene anion clusters with up to four water molecules, as well as electronic structure calculations based on density functional theory. Water molecules form weak hydrogen bonds to the π system of the perylene anion. For clusters with more than one water molecule, water−water hydrogen bonds are formed, which generally appear to be stronger than water−π hydrogen bonds, especially for the trihydrate and tetrahydrate. The resulting water networks exist as water subclusters on the surface of the carbon frame of perylene. Here, we observe temperature-dependent dynamic effects, which highlight large amplitude motions of the water network and the shallowness of the potential energy surfaces governing the structures of these clusters.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗