Liquid Water Research Articles

Electron videography of a lipid-protein tango.

Biological phenomena, from enzymatic catalysis to synaptic transmission, originate in the structural transformations of biomolecules and biomolecular assemblies in liquid water. However, directly imaging these nanoscopic dynamics without probes or labels has been a fundamental methodological challenge. Here, we developed an approach for "electron videography"-combining liquid phase electron microscopy with molecular modeling-with which we filmed the nanoscale structural fluctuations of individual, suspended, and unlabeled membrane protein nanodiscs in liquid. Systematic comparisons with biochemical data and simulation indicate the graphene encapsulation involved can afford sufficiently reduced effects of the illuminating electron beam for these observations to yield quantitative fingerprints of nanoscale lipid-protein interactions. Our results suggest that lipid-protein interactions delineate dynamically modified membrane domains across unexpectedly long ranges. Moreover, they contribute to the molecular mechanics of the nanodisc as a whole in a manner specific to the protein within. Overall, this work illustrates an experimental approach to film, quantify, and understand biomolecular dynamics at the nanometer scale.

Opposite effects of aerosols and meteorological parameters on warm clouds in two contrasting regions over eastern China

Abstract. The sensitivity (S) of cloud parameters to the influence of different aerosol and meteorological parameters has in most previous aerosol–cloud interaction (aci) studies been addressed using traditional statistical methods. In the current study, relationships between cloud droplet effective radius (CER) and aerosol optical depth (AOD, used as a proxy for cloud condensation nuclei, CCN), i.e., the sensitivity (S) of CER to AOD, are investigated with different constraints of AOD and cloud liquid water path (LWP). In addition to traditional statistical methods, the geographical detector method (GDM) is applied in this study to quantify the relative importance of the effects of aerosol and meteorological parameters, as well as their interaction, on S. Moderate Resolution Imaging Spectroradiometer (MODIS) C6 L3 data and European Centre for Medium-Range Weather Forecasts (ECMWF) ERA-5 reanalysis data, for the period from 2008 to 2022, were used to investigate aci over eastern China. Two contrasting areas were selected: the heavily polluted Yangtze River Delta (YRD) and a relatively clean area over the East China Sea (ECS). Linear regression analysis shows that CER decreases with the increase in AOD (negative S) in the moderately polluted atmosphere (0.1<AOD<0.3) over the ECS, whereas, in contrast, CER increases with increasing AOD (positive S) in the polluted atmosphere (AOD>0.3) over the YRD. Evaluation of S as function of the LWP shows that in the moderately polluted atmosphere over the ECS, S is negative in the LWP interval [40 g m−2, 200 g m−2], and the sensitivity of CER to AOD is substantially stronger as LWP is larger. In contrast, in the polluted atmosphere over the YRD, S is positive in the LWP interval [0 g m−2, 120 g m−2] and does not change notably as function of LWP in this interval. The study further shows that over the ECS, the CER is larger for higher low tropospheric stability (LTS) and relative humidity (RH) but lower for higher pressure vertical velocity (PVV). Over the YRD, there is no significant influence of LTS on the relationship between CER and AOD. The GDM has been used as an independent method to analyze the sensitivity of cloud parameters to AOD and meteorological parameters (RH, LTS and PVV). The GDM has also been used to analyze the effects of interactions between two parameters and thus obtain information on confounding meteorological effects on the aci. Over the ECS, cloud parameters are sensitive to almost all parameters considered except for cloud top pressure (CTP), and the sensitivity to AOD is larger than that to any of the meteorological factors. Among the meteorological factors, the cloud parameters are most sensitive to PVV and least sensitive to RH. Over the YRD, the explanatory power of the sensitivity of cloud parameters to AOD and meteorological parameters is much smaller than over the ECS, except for RH, which has a statistically significant influence on CTP and can explain 74 % of the variation of CTP. The results from the GDM analysis show that cloud parameters are more sensitive to the combination of aerosol and a meteorological parameter than to each parameter alone, but confounding effects due to co-variation of both parameters cannot be excluded.

Site Diversity Mitigation Technique for Satellite Services for Ku and Ka-band in Tropical Region

The demand for satellite communication has increased which led to spectral congestion. Recently, the satellite services use Ku and Ka-band as additional spectrum for satellite communication services. Ku and Ka-band are categorized as high frequency range which is around 12 to 14 GHz and 20 to 30 GHz respectively. However, the higher frequency will affect the quality of services and lead to signal impairment. This is mainly caused by the atmosphere effect which is oxygen, liquid water, and precipitation. But among the list, rain causes most signal fading due to the scattering and depolarization. The aim of this research is to study the site diversity as mitigation techniques operating at Ku and Ka-band for enhancing the gain of the signal and calculating diversity gain. There are modelling of diversity gain that has been proposed by previous researchers namely Hodge, Panagopolous, ITU-R, X.Yeo and Semire models which were validated in different climate regions respectively. By using all previous modelling of diversity gain, it will also compare with the measured local diversity gain. Suitable modelling that can be used in this tropical region has been proposed by improving the mathematical model that will be suitable in the tropical regions. This is important for encouraging the finding of new theories for the future broadcasting systems to decrease the power loss during the rain fade.

Relative humidity measurements of a thin-film humidity sensor in condensing conditions in the temperature range from −40 °C to 5 °C

In condensing conditions, metastable states such as supersaturation of water vapour and supercooling of liquid water are commonly observed in the free atmosphere. This study investigates the response of a polymeric thin-film humidity sensor under condensing conditions at various temperatures (−40 °C, −20 °C, −5 °C, and 5 °C) and different relative humidity (RH) levels. To ensure precise control of RH, a saturator-based humidity generator operating in a two-temperature mode is utilized. The condensing conditions are achieved in two ways: by increasing water vapour pressure (WVP) at a fixed temperature and by decreasing the temperature while maintaining a constant WVP. In general, when measuring RH under condensing conditions, the sensor indicates a temporary supersaturation state with an RH peak exceeding 100% before the onset of condensation. Subsequently, the RH value exhibits a delayed decrease when exposed to a non-condensing RH level. The experiments with a constant WVP demonstrate a lower likelihood of ice condensation compared to those with a constant temperature. This study demonstrates the measurement capability and behaviour of thin-film humidity sensors above 100% RH in the supersaturation states that are commonly observed in the free atmosphere at meteorologically-relevant temperatures.

Optimal design and performance analysis of anode flow channels in proton exchange membrane water electrolyzers

In proton exchange membrane water electrolysis, the water/oxygen distribution characteristics in the anode channel significantly affect the electrolyzer performance. In this paper, a three-dimensional two-phase non-isothermal numerical model of the electrolyzer is established, in which the reaction kinetics equation is modified theoretically and is validated experimentally. Two novel anode channel structures (Straight-through turbulent flow channel and Mesh-like structured flow channel) are designed and their multiphysical field distribution characteristics are compared with the traditional straight-through flow channel. Results show that, for Straight-through flow channel structure, the liquid water saturation and temperature gradient between the under-channel and under-rib areas are large, resulting in bubble accumulation under the ribs, deterioration of heat and mass transfer, and harming the electrolyzer reaction rate. The two novel structures both have velocity component perpendicular to the channel flow direction, promoting the expulsion of oxygen accumulated in the anode porous electrode, contributing to more uniform distribution characteristics of gas-liquid two-phase flow and current density. At 2.5 V, the current density of Straight-through flow channel, Straight-through turbulent flow channel, and Mesh-like structured flow channel are 4.12, 4.14, and 4.53 A/cm2, respectively. The excellent heat and mass transfer characteristics enable the Mesh-like structured flow channel to have the best electrochemical performance.

Tailoring the Mass Density of 3D Printing Materials for Accurate X-ray Imaging Simulation by Controlled Underfilling for Radiographic Phantoms.

Additive manufacturing and 3D printing allow for the design and rapid production of radiographic phantoms for X-ray imaging, including CT. These are used for numerous purposes, such as patient simulation, optimization of imaging procedures and dose levels, system evaluation and quality assurance. However, standard 3D printing polymers do not mimic X-ray attenuation properties of tissues like soft, adipose, lung or bone tissue, and standard materials like liquid water. The mass density of printing polymers-especially important in CT-is often inappropriate, i.e., mostly too high. Different methods can be applied to reduce mass density. This work examines reducing density by controlled underfilling either realized by using 3D printing materials expanded through foaming during heating in the printing process, or reducing polymer flow to introduce microscopic air-filled voids. The achievable density reduction depends on the base polymer used. When using foaming materials, density is controlled by the extrusion temperature, and ranges from 33 to 47% of the base polymer used, corresponding to a range of -650 to -394 HU in CT with 120 kV. Standard filaments (Nylon, modified PLA and modified ABS) allowed density reductions by 20 to 25%, covering HU values in CT from -260 to 77 (Nylon), -230 to -20 (ABS) and -81 to 143 (PLA). A standard chalk-filled PLA filament allowed reproduction of bone tissue in a wide range of bone mineral content resulting in CT numbers from 57 to 460 HU. Controlled underfilling allowed the production of radiographic phantom materials with continuously adjustable attenuation in a limited but appropriate range, allowing for the reproduction of X-ray attenuation properties of water, adipose, soft, lung, and bone tissue in an accurate, predictable and reproducible manner.

Molecular dynamics simulation study of sodium ion structure & dynamics in water in ionic liquids electrolytes using 1-butyl-3-methyl imidazolium tetrafluoroborate and 1-butyl-3-methyl imidazolium hexafluorophosphate

In this paper, we have performed an all-atom molecular dynamics simulation to understand the structure and dynamics of Na+ ions in water mixed Ionic liquids (Water in Ionic liquid). Two ionic liquid (IL) systems consist of (1) 1-butyl-3-methylimidazolium [BMIM] tetrafluoroborate [BF4] and (2) 1-butyl-3-methylimidazolium [BMIM] hexafluorophosphate [PF6] were considered in this work. We understand various inter-molecular structures and dynamic and thermodynamic behaviours of Na+ ions in the water-mixed IL systems. The water (H2O) mole fractions (x) varied from 0.33 to 0.71. The neat ILs [BMIM][BF4] and [BMIM][PF6] pairwise radial distribution functions show a decrease with an increase in x. The [BMIM][PF6] exhibits a strong coordination structure with Na+ ions across the entire range of x values. The rdf between the pairs of Na+-[PF6] presents a significant interaction compared to Na+ and [BF4]. The Na + ions manifested greater coordination with H2O In H2O-[BMIM][PF6] compared to H2O-[BMIM][BF4]. The self-diffusion coefficient (D) values of Na + ions increase with the rise in x in both ILs. The D values of Na + ions are 10-fold higher in [BMIM][BF4] than [BMIM][PF6]. The ionic conductivity values are higher for [BMIM][BF4]. Overall, this paper unveils molecular-level insights for understanding the behavior of Na+ ions in the water in ionic liquid systems.

Field evidence of brown carbon absorption enhancement linked to organic nitrogen formation in Indo-Gangetic Plain

Atmospheric brown carbon (BrC), a short-lived climate forcer, absorbs solar radiation and is a substantial contributor to the warming of the Earth's atmosphere. BrC composition, its absorption properties, and their evolution are poorly represented in climate models, especially during atmospheric aqueous events such as fog and clouds. These aqueous events, especially fog, are quite prevalent during wintertime in Indo-Gangetic Plain (IGP) and involve several stages (e.g., activation, formation, and dissipation, etc.), resulting in a large variation of relative humidity (RH) in the atmosphere. The huge RH variability allowed us to examine the evolution of water-soluble brown carbon (WS-BrC) diurnally and as a function of aerosol liquid water content (ALWC) and RH in this study. We explored links between the evolution of WS-BrC mass absorption efficiency at 365 nm (MAEWS-BrC-365) and chemical characteristics, viz., low-volatility organics and water-soluble organic nitrogen (WSON) to water-soluble organic carbon (WSOC) ratio (org-N/C), in the field (at Kanpur in central IGP) for the first time worldwide. We observed that WSON formation governed enhancement in MAEWS-BrC-365 diurnally (except during the afternoon) in the IGP. During the afternoon, the WS-BrC photochemical bleaching dwarfed the absorption enhancement caused by WSON formation. Further, both MAEWS-BrC-365 and org-N/C ratio increased with a decrease in ALWC and RH in this study, signifying that evaporation of fog droplets or bulk aerosol particles accelerated the formation of nitrogen-containing organic chromophores, resulting in the enhancement of WS-BrC absorptivity. The direct radiative forcing of WS-BrC relative to that of elemental carbon (EC) was ∼19 % during wintertime in Kanpur, and ∼ 40 % of this contribution was in the UV-region. These findings highlight the importance of further examining the links between the evolution of BrC absorption behavior and chemical composition in the field and incorporating it in the BrC framework of climate models to constrain the predictions.

Study on the effect of temperature on pressure drop and under-rib convection in PEMFC

ABSTRACT Pressure drop effectively reflects the state of water in PEMFC channels and gas diffusion layers. In order to study the regularities in pressure drop and the characteristics of the under-rib convection in the PEMFC at different temperatures, a three-dimensional multiphase flow model was presented, which considers the formation and transport of water inside the cell, as well as the mechanisms governing the conversion between different states of water (liquid water, water vapor and membrane water). The model was imported into Fluent using user-defined functions to simulate and analyze under-rib convection characteristics within the fuel cell at different temperatures. A fuel cell testing system was established to perform tests on polarization curves and anode pressure drop at different temperatures. The results show that the model agrees well with the experiment data, with a maximum error of 5.34%. The anode pressure drop shows a step-level characteristic with three segments: a normal segment, an increasing segment and a stepped segment. As the temperature increases, both the average anode pressure drop and the velocity vector of reactants gradually increase. Notably, the peak velocity vector is observed in the rib-turning region, where heightened under-rib convection is evident.

Vertical variation in swelling properties of Norway spruce bark depending on tree age and bark moisture content

AbstractIn forest ecosystems, interception of rainwater on foliar and woody surfaces and the subsequent partitioning into stemflow is largely controlled by physical and hydrological properties of bark. Few forest ecohydrology studies have explored the role of bark properties (e.g., thickness, density) on bark water storage capacity and stemflow production. Even fewer have explored how different phases of water (e.g., liquid, vapor) may affect bark through bark swelling properties across the stem and how the degree of swelling affects tradeoffs between bark water storage and stemflow generation. Thus, the objective of this study was to analyze changes in a bark swelling index (BSI) vertically along stems of Picea abies (Norway spruce) after exposure to both water vapor and liquid water, as a function of tree age and bark moisture content. We found that tree age influenced BSI and bark moisture content, wherein BSI was ∼ 6.5% lower in older trees (70 years) compared to younger trees (35 and 50 years), and average moisture content was 10.4–13.2% lower. BSI increased when bark was exposed to hygroscopic water vapor and reached maximum swelling after 1 day of water saturation. BSI also increased from the base of the tree to 20–30% of total tree height, beyond which BSI remained relatively stable across all age classes. Enhanced understanding of bark swelling mechanisms as a result of stem position, age, and moisture content and exposure provide stronger foundations for understanding canopy hydrologic partitioning and the fate of rainwater moving through forest canopies.

Structured mesh material with gradient surface wettability for high-power-density proton exchange membrane fuel cells

ABSTRACT A compact cell structure is highly desirable for next-generation high-power-density proton exchange membrane (PEM) fuel cell (>9.0 kW L−1). A novel integrated bipolar plate (BP) – gas diffusion layer (GDL) structure utilizing porous material is a promising configuration, which not only improves output power due to the reduced transport resistance but also reduces cell thickness. Herein, we propose a structured mesh material with gradient surface wettability for this cell structure, which is characterized by an ordered skeleton in the three-dimensional (3D) space with high structure design flexibility. It is experimentally found that the structured mesh material shows higher performance than serpentine and parallel flow fields. Meanwhile, 3D modeling work on an automobile fuel cell (cell area: 245.76 cm2) with the distribution zones of dot matrix structure for hydrogen, air and coolant flow, is conducted, and it is found that the structured mesh material effectively decreases the concentration and electric ohmic losses in comparison with the traditional “BP/flow field + GDL” structure, improving power density with uniform distribution characteristics. Moreover, the gradient wettability on the mesh surface helps promote the water detach the GDL and hold the residual liquid water in the top region, optimizing the water management.

Impact of flow configuration and temperature on water flooding and membrane water content of low-temperature proton exchange membrane fuel cell

Low-temperature proton exchange membrane fuel cells (LT-PEMFCs) have emerged as promising candidates in transportation due to zero-emission, high power density and efficiency. Issues such as liquid water flooding and membrane drying significantly reduce their performance and durability during higher current density operations. Although many simplified 1-D and 2-D models have been proposed, they do not aid in understanding water dynamics and membrane water content for different flow configurations and operating temperatures. This work focuses on the development of a 3-D, multiphase, non-isothermal, physics-based model of the LT-PEMFC to address the above-mentioned issues. The model is validated with experiments performed on a 32 cm2 LT-PEMFC at 40 °C with a hybrid flow configuration. The results suggest that the hybrid configuration provides a power density enhancement of 12 % compared to the parallel configuration at 70 °C. Due to this performance improvement, ΔT of the hybrid configuration has reached 7 °C, which is slightly higher than the parallel configuration's ΔT of 5.7 °C. With an increase in operating temperature from 40 °C to 70 °C, the hybrid configuration experiences a 50% enhancement in the power density. For both temperatures, the hybrid configuration shows a consistent increment in the saturation from inlet to outlet, which creates a favorable pathway for water removal from the cell. The findings from this work suggest that the hybrid configuration is superior to the parallel configuration in terms of power density output, water removal capacity and membrane water content. This work provides valuable insight into overcoming key issues of liquid water flooding and membrane durability.

Structure and Ultrafast X-ray Diffraction of the Hydrated Metaphosphate.

We study the pathway of metaphosphate hydration when a metaphosphate anion is dissolved in liquid water with an explicit water model. For this purpose, we propose a sequential Monte Carlo algorithm incorporated with the ab initio quantum mechanics/molecular mechanics (QM/MM) method, which can reduce the amount of ab initio QM/MM sampling while retaining the accuracy of the simulation. We demonstrate the numerical calculation of the standard enthalpy change for the successive addition reaction PO3-·2H2O + H2O ⇌ PO3-·3H2O in the liquid phase, which helps to clarify the hydration pathway of the metaphosphate. With the obtained hydrated structure of the metaphosphate anion, we perform ab initio calculations for its relaxation dynamics upon vibrational excitation and characterize the energy transfer process in solution with simulated ultrafast X-ray diffraction signals, which can be experimentally implemented with X-ray free-electron lasers.

Anomalously Large Heat Generation of Hydration Water under Microwave Irradiation.

Much attention has been paid to the biological effects of microwave irradiation. The hydration water surrounding a biomolecule is crucial in its biological reactions and functions. Therefore, it is important to know the response of hydration water to microwaves to understand their biological effects; however, the scarcity of studies about it often leads to speculations and debates about that effect. In this study, we have made real-time temperature measurements of reverse micellar solutions with their water droplet size from ∼2.3 to ∼9.5 nm using a waveguide system combined with a microwave generator at 2.45 GHz. The heat generated by water in reverse micelles has been observed to depend on their size. It is about 10 times larger than that of liquid water at their small sizes (<∼3.5 nm) and diminishes with further enlarging the size, approaching the water's value at their large sizes (∼10 nm). These results indicate that the heat generation behavior has an interfacial effect; specifically, the hydration water on the surfactant layer produces heat 10 times larger than bulk water. Moreover, the hydration number per surfactant molecule decreases in a core-shell model with increasing the reverse micelle size. These features are also reflected in the heat generation rate. Our findings may offer a new and fundamental perspective for studies on the biological effects of microwave irradiation.

A machine learning approach for evaluating Southern Ocean cloud radiative biases in a global atmosphere model

Abstract. The evaluation and quantification of Southern Ocean cloud–radiation interactions simulated by climate models are essential in understanding the sources and magnitude of the radiative bias that persists in climate models for this region. To date, most evaluation methods focus on specific synoptic or cloud-type conditions that do not consider the entirety of the Southern Ocean's cloud regimes at once. Furthermore, it is difficult to directly quantify the complex and non-linear role that different cloud properties have on modulating cloud radiative effect. In this study, we present a new method of model evaluation, using machine learning that can at once identify complexities within a system and individual contributions. To do this, we use an XGBoost (eXtreme Gradient Boosting) model to predict the radiative bias within a nudged version of the Australian Community Climate and Earth System Simulator – Atmosphere-only model, using cloud property biases as predictive features. We find that the XGBoost model can explain up to 55 % of the radiative bias from these cloud properties alone. We then apply SHAP (SHapley Additive exPlanations) feature importance analysis to quantify the role each cloud property bias plays in predicting the radiative bias. We find that biases in the liquid water path are the largest contributor to the cloud radiative bias over the Southern Ocean, though important regional and cloud-type dependencies exist. We then test the usefulness of this method in evaluating model perturbations and find that it can clearly identify complex responses, including cloud property and cloud-type compensating errors.

Dehydrated Biomimetic Membranes with Skinlike Structure and Function.

Novel vapor-permeable materials are sought after for applications in protective wear, energy generation, and water treatment. Current impermeable protective materials effectively block harmful agents but trap heat due to poor water vapor transfer. Here we present a new class of materials, vapor permeable dehydrated nanoporous biomimetic membranes (DBMs), based on channel proteins. This application for biomimetic membranes is unexpected as channel proteins and biomimetic membranes were assumed to be unstable under dry conditions. DBMs mimic human skin's structure to offer both high vapor transport and small molecule exclusion under dry conditions. DBMs feature highly organized pores resembling sweat pores in human skin, but at super high densities (>1012 pores/cm2). These DBMs achieved exceptional water vapor transport rates, surpassing commercial breathable fabrics by up to 6.2 times, despite containing >2 orders of magnitude smaller pores (1 nm vs >700 nm). These DBMs effectively excluded model biological agents and harmful chemicals both in liquid and vapor phases, again in contrast with the commercial breathable fabrics. Remarkably, while hydrated biomimetic membranes were highly permeable to liquid water, they exhibited higher water resistances after dehydration at values >38 times that of commercial breathable fabrics. Molecular dynamics simulations support our hypothesis that dehydration induced protein hydrophobicity increases which enhanced DBM performance. DBMs hold promise for various applications, including membrane distillation, dehumidification, and protective barriers for atmospheric water harvesting materials.

Changes of Temperature and Moisture Distribution over Time by Thermo-Hydro-Chemical (T-H-C)-Coupled Analysis in Buffer Material Focusing on Montmorillonite Content

Bentonite is used as a buffer material in engineered barriers for the geological disposal of high-level radioactive waste. The buffer material will be made of bentonite, a natural clay, mixed with silica sand. The buffer material is affected by decay heat from high-level radioactive waste, infiltration of groundwater, and swelling of the buffer material. The analysis of these factors requires coupled analysis of heat transfer, moisture transfer, and groundwater chemistry. The purpose of this study is to develop a model to evaluate bentonite types and silica sand content in a unified manner for thermo-hydro-chemical (T-H-C)-coupled analysis in buffer materials. We focused on the content of the clay mineral montmorillonite, which is the main component of bentonite, and developed a model to derive the moisture diffusion coefficient of liquid water and water vapor based on Philip and de Vries, and Kozeny–Carman. The evolutions of the temperature and moisture distribution in the buffer material were analyzed, and the validity of each distribution was confirmed by comparison with the measured data obtained from an in situ experiment at 350 m in depth at the Horonobe Underground Research Center, Hokkaido, Japan.

Characterization of the Coordination and Solvation Dynamics of Solvated Systems─Implications for the Analysis of Molecular Interactions in Solutions and Pure H2O.

The characterization of solvation shells of atoms, ions, and molecules in solution is essential to relate solvation properties to chemical phenomena such as complex formation and reactivity. Different definitions of the first-shell coordination sphere from simulation data can lead to potentially conflicting data on the structural properties and associated ligand exchange dynamics. The definition of a solvation shell is typically based on a given threshold distance determined from the respective solute-solvent pair distribution function g(r) (i.e., GC). Alternatively, a nearest neighbor (NN) assignment based on geometric properties of the coordination complex without the need for a predetermined cutoff criterion, such as the relative angular distance (RAD) or the modified Voronoi (MV) tessellation, can be applied. In this study, the effect of different NN algorithms on the coordination number and ligand exchange dynamics evaluated for a series of monatomic ions in aqueous solution, carbon dioxide in aqueous and dichloromethane solutions, and pure liquid water has been investigated. In the case of the monatomic ions, the RAD approach is superior in achieving a well separated definition of the first solvation layer. In contrast, the MV algorithm provides a better separation of the NNs from a molecular point of view, leading to better results in the case of solvated CO2. When analyzing the coordination environment in pure water, the cutoff-based GC framework was found to be the most reliable approach. By comparison of the number of ligand exchange reactions and the associated mean ligand residence times (MRTs) with the properties of the coordination number autocorrelation functions, it is shown that although the average coordination numbers are sensitive to the different definitions of the first solvation shell, highly consistent estimates for the associated MRT of the solvated system are obtained in the majority of cases.

Study on the formation mechanism and preventive measure of pot cover effect for subgrade in seasonal frozen soil area under freeze–thaw cycles

AbstractThe presence of an impervious cover layer inhibits the free evaporation of moisture in the soil during seasonal freeze–thaw cycles, leading to a phenomenon known as the pot cover effect. This can result in severe frost heave issues in airport runways, highway subgrades, railway subgrades, and other similar infrastructure. In this study, a disease investigation was conducted at a gas transmission station situated in an area with seasonally frozen soil. Meanwhile, the causes of moisture accumulation and frost heave in the lower part of concrete pavement slabs were analyzed. A coupled water–vapor–heat model for unsaturated frozen soil is then established to analyze the formation mechanism of the pot cover effect in the subgrade. Finally, the preventive effect of the impervious layer on moisture migration in the pot cover effect was analyzed. The results indicate that the pot cover effect causes a significant accumulation of moisture beneath the concrete pavement at the gas transmission station, resulting in a moisture content increase of 5%–35%. During the freezing period, the vapor of shallow soil migrates upward, while the liquid water remains unchanged. During the melting period, both vapor and liquid water migrate downward. The laying of the impervious layer can prevent moisture migration of the pot cover effect. When the impervious layer is placed on the freezing front (0°C), the prevention effect of the pot cover effect is the best.

Reaction Mechanisms and Production of Hydrogen and Acetic Acid from Aqueous Ethanol Using a Rn-Sn/TiO2 Catalyst in a Continuous Flow Reactor

The catalytic reforming of bioethanol can produce green hydrogen (H2) and acetic acid (AcOH). In the present study, the conversion of aqueous ethanol (EtOH) over 4 wt%Ru-4 wt%Sn/TiO2 in a flow reactor was investigated at different temperatures at 0.1 MPa or at various pressures at 260 °C. The ethanol conversion was rather slow in liquid water, while the reactivity increased significantly when water was evaporated. Under gas-phase conditions at 0.1 MPa, the conversion rate increased with increasing reaction temperature, but the AcOH yield and H2 purity decreased due to by-production of CH4, CO, and CO2. The CH4 and CO generated by fragmentation of acetaldehyde (AA), an intermediate, were suppressed by increasing reaction pressure, although the formation of CH4 and CO2 generated from AcOH was pressure independent. Thus, the highest-pressure conditions in steam at a given reaction temperature are preferred for the production of pure H2. The initial step, EtOH → AA, was the rate-determining reaction, and the model experiments using AA as a substrate showed that the Cannizzaro reaction of two AA molecules to form EtOH and AcOH occurred preferentially. This oxidation system was confirmed to be effective at EtOH concentrations of up to 500 g/L in water.