Equilibrium Simulations Research Articles

Winter Insolation Modulates Boreal Tropical Monsoonal Temperatures in the Late Pleistocene

AbstractDuring past glacial‐interglacial cycles, the boreal summer insolation is the most crucial external forcing for climate change. However, the question of whether summer insolation is a key forcing on temperatures in the boreal tropics remains under debate, hampering our understanding of climate change at low latitudes. To shed further light on this issue, we performed a series of equilibrium simulations with the NorESM‐L model over the past 425 ka. Our simulations show that in the boreal tropical monsoon region, the simulated annual temperature is anti‐phased towards the boreal summer insolation. This antiphase relation is also supported by some available geological data. Additional diagnostic analyses reveal that the tropical warmth throughout the year is more reliant on winter temperatures than on summer temperatures. This stands in contrast to the situation in middle to high latitudes, particularly in the Mediterranean region. Further correlation analysis and spectrum analysis suggest that the annual temperature in boreal tropics is highly linked to local winter insolation. Our results highlight complex hydrothermal configurations in the boreal tropics, suggesting a decoupling of temperature and precipitation. Specifically, variations in annual temperature and precipitation in the boreal tropics are driven by distinct patterns of seasonal insolation. We deduce that the unique hydrothermal configurations in North Africa may have influenced the dispersal of early humans out of Africa.

Modeling the degradation of polypropylene and polystyrene under shock compression and mechanical cleaving using the ReaxFF force field

Polypropylene (PP) and polystyrene (PS) underwent a comprehensive investigation into their mechanical and chemical degradation through reactive molecular dynamics simulations. The simulations utilized the ReaxFF force field for CHO (carbon-hydrogen-oxygen) systems in the combustion branch. The study included equilibrium simulations to determine densities and melting temperatures, non-equilibrium simulations for stress-strain and Young moduli determination, mechanical cleaving to identify surface species resulting from material fragmentation, and shock compression simulations to elucidate chemical reactions activated by some external energy sources. The results indicate that material properties such as densities, phase transition temperatures, and Young moduli are accurately reproduced by the ReaxFF-CHO force field. The reactive dynamics analysis yielded crucial insights into the surface composition of fragmented polymers. Both polymers exhibited backbone breakage, leaving -CH2· and –CH·- radicals as terminals. PP demonstrated substantial fragmentation, while PS showed a tendency to develop crosslinks. A detailed analysis of chemical reactions resulting from increasing activation due to increasing value of compression pressure is presented and discussed.

Modulation of Tropical Convection‐Circulation Interaction by Aerosol Indirect Effects in Convective Self‐Aggregation Simulations of a Gray Zone Global Model

AbstractDisentangling the response of tropical convective updrafts to enhanced aerosol concentrations has been challenging. Leading theories for explaining the influence of aerosol concentrations on tropical convection are based on the dynamical response of convection to changes in cloud microphysics, neglecting possible changes in the environment. In recent years, global convection‐permitting models (GCPM) have been developed to circumvent problems arising from imposing artificial scale separation on physical processes associated with deep convection. Here, we use a global model in the convective gray zone that partially simulates deep convection to investigate how enhanced concentrations of aerosols that act as cloud condensate nuclei (CCN) impact tropical convection features by modulating the convection‐circulation interaction. Results from a pair of idealized non‐rotating radiative‐convective equilibrium simulations show that the enhanced CCN concentration leads to weaker large‐scale circulation, the closeness of deep convective systems to the moist cluster edges, and more mid‐level cloud water at an equilibrium state in which convective self‐aggregation occurred. Correspondingly, the enhanced CCN concentration modulates how the physical processes that support or oppose convective aggregation maintain the aggregated state at equilibrium. Overall, the enhanced CCN concentration facilitates the development of deep convection in a drier environment but reduces mean precipitation. Our results emphasize the importance of allowing atmospheric phenomena to evolve continuously across spatial and temporal scales in simulations when investigating the response of tropical convection to changes in cloud microphysics.

Near-wall depletion and layering affect contact line friction of multicomponent liquids

The main causes of energy dissipation in micro- and nanoscale wetting are viscosity and liquid-solid friction localized in the three-phase contact line region. Theoretical models predict the contact line friction coefficient to correlate with the shear viscosity of the wetting fluid. Experiments conducted to investigate such correlation have not singled out a unique scaling law between the two coefficients. We perform molecular dynamics simulations of liquid water-glycerol droplets wetting silicalike surfaces, aimed to demystify the effect of viscosity on contact line friction. The viscosity of the fluid is tuned by changing the relative mass fraction of glycerol in the mixture and it is estimated both via equilibrium and nonequilibrium molecular dynamics simulations. Contact line friction is measured directly by inspecting the velocity of the moving contact line and the microscopic contact angle. It is found that the scaling between contact line friction and viscosity is sublinear, contrary to the prediction of molecular kinetic theory. The disagreement is explained by accounting for the depletion of glycerol in the near-wall region. A correction is proposed, based on multicomponent molecular kinetic theory and the definition of a rescaled interfacial friction coefficient. Published by the American Physical Society 2024

Modelling water isotopologues (1H2H16O, 1H217O) in the coupled numerical climate model iLOVECLIM (version 1.1.5)

Abstract. Stable water isotopes are used to infer changes in the hydrological cycle for different climate periods and various climatic archives. Following previous developments of δ18O in the coupled climate model of intermediate complexity, iLOVECLIM, we present here the implementation of the 1H2H16O and 1H217O water isotopes in the different components of this model and calculate the associated secondary markers deuterium excess (d-excess) and oxygen-17 excess (17O-excess) in the atmosphere and ocean. So far, the latter has only been modelled by the atmospheric model LMDZ4. Results of a 5000-year equilibrium simulation under preindustrial conditions are analysed and compared to observations and several isotope-enabled models for the atmosphere and ocean components. In the atmospheric component, the model correctly reproduces the first-order global distribution of the δ2H and d-excess as observed in the data (R=0.56 for δ2H and 0.36 for d-excess), even if local differences are observed. The model–data correlation is within the range of other water-isotope-enabled general circulation models. The main isotopic effects and the latitudinal gradient are properly modelled, similarly to previous water-isotope-enabled general circulation model simulations, despite a simplified atmospheric component in iLOVECLIM. One exception is observed in Antarctica where the model does not correctly estimate the water isotope composition, a consequence of the non-conservative behaviour of the advection scheme at a very low moisture content. The modelled 17O-excess presents a too-important dispersion of the values in comparison to the observations and is not correctly reproduced in the model, mainly because of the complex processes involved in the 17O-excess isotopic value. For the ocean, the model simulates an adequate isotopic ratio in comparison to the observations, except for local areas such as the surface of the Arabian Sea, a part of the Arctic and the western equatorial Indian Ocean. Data–model evaluation also presents a good match for the δ2H over the entire water column in the Atlantic Ocean, reflecting the influence of the different water masses.

Dynamic and optimal ash-to-gas responses of oxy-fuel and air combustions of soil remediation biomass

Given the global agenda of how to best meet carbon targets, how to scientifically and safely dispose post-harvest phytoremediation biomass on a large scale remains to be explored. This study sought to characterize the temperature-dependent ash-to-gas responses of the oxy-fuel (CO2/O2) and air (N2/O2) combustions of Pfaffia glomerata (PG). The two indices of thermal stability (RW) and comprehensive combustion (CCI) were weaker in oxy-fuel combustion, but with the oxy-fuel combustion reducing the activation energy required for the cellulose degradation from 290.07 to 98.83 kJ/mol. Both empirical indices and the SiO2–CaO–K2O method suggested that oxy-fuel combustion intensified the slagging and fouling risk. A combination of thermochemical equilibrium simulations and X-ray diffraction analysis verified the risk through ash-mineral transformations. The oxy-fuel conditions enhanced the stabilization of Zn in PG but without significant effect on Cd. The oxy-fuel combustion inhibited the formation of aromatics but enhanced the emission of gases, such as CO, CH4, C–O, CO, HCl, and SO2. The optimal conditions in terms of energy efficiency and reduced emissions were achieved between 522 and 1000 °C in the oxy-fuel atmosphere. This study can provide new insights into eco-friendly disposal options for soil remediation biomass in modern combustion systems.

Enhanced Retention of Cd(II) by Exfoliated Bentonite and Its Methoxy Form: Steric and Energetic Studies.

Synergistic studies were conducted to evaluate the retention potentiality of exfoliating bentonite (EXBEN) as well as its methanol hybridization derivative (Mth/EXBEN) toward Cd(II) ions to be able to verify the effects of the transformation processes. The adsorption characteristics were established by considering the steric and energetic aspects of the implemented advanced equilibrium simulation, specifically the monolayer model with a single energy level. Throughout the full saturation states, the adsorption characteristics of Cd(II) increased substantially to 363.7 mg/g following the methanol hybridized treatment in comparison to EXBEN (293.2 mg/g) as well as raw bentonite (BEN) (187.3 mg/g). The steric analysis indicated a significant rise in the levels of the active sites following the exfoliation procedure [retention site density (Nm) = 162.96 mg/g] and the chemical modification with methanol [retention site density (Nm) = 157.1 mg/g]. These findings clarify the improvement in the potential of Mth/EXBEN to eliminate Cd(II). Furthermore, each open site of Mth/EXBEN has the capacity to bind approximately three ions of Cd(II) in a vertically aligned manner. The energetic investigations, encompassing the Gaussian energy (less than 8 kJ/mol) plus the adsorption energy (less than 40 kJ/mol), provide evidence of the physical sequestration of Cd(II). This process may involve the collaborative impacts of dipole binding forces (ranging from 2 to 29 kJ/mol) and hydrogen binding (less than 30 kJ/mol). The measurable thermodynamic functions, particularly entropy, internal energy, and free enthalpy, corroborate the exothermic and spontaneous nature of Cd(II) retention by Mth/EXBEN, as opposed to those by EXBEN and BE.

Theoretical Evaluation of YSZ and Alumina-YSZ Thermal Barrier Coatings in a Hydrogen Enriched Combustion Environment

Abstract Yttria-stabilized zirconia (YSZ) ((ZrO2)0.93(Y2O3)0.07) and alumina-yttria-stabilized zirconia ((Al2O3)0.853 + (ZrO2)0.93(Y2O3)0.07) thermal barrier coatings (TBCs) were modeled in the presence of hydrogen-enriched combustion product gases to evaluate phase composition and thermal expansivity (coefficient of thermal expansion). Thermal equilibrium simulations for various equivalence ratios (0.5–0.75) and hydrogen enrichment percentages (0−50%) were conducted to determine the product gas composition for various combustor operating conditions. The obtained product gases were then used in a second thermal equilibrium simulation to demonstrate their effect on the defined thermal barrier coatings. The modeling predictions showed that hydrogen enrichment percentage and equivalence ratio were positively correlated to thermal expansivity for both the thermal barrier coatings examined. The alumina-YSZ composite coating exhibited a higher CTE, more closely matching the CTE of a metallic bond coat, for the studied conditions. This closer match of thermal expansivity results in less significant thermal stresses than the YSZ thermal barrier coating. An increase in hydrogen enrichment percentage and equivalence ratio yielded increased percentages of phase transitions from tetragonal zirconia (t-ZrO2) to cubic zirconia (c-ZrO2). The YSZ thermal barrier coating had a larger percentage of phase transitions throughout the operating range examined, which renders concerns for potential failure from thermal cycling and creep. Theoretical examination of the phase composition and thermal expansivity provided further insights into the fate and behavior of the thermal barrier coatings.

Carbon isotopes in the marine biogeochemistry model FESOM2.1-REcoM3

Abstract. In this paper we describe the implementation of the carbon isotopes 13C and 14C (radiocarbon) into the marine biogeochemistry model REcoM3. The implementation is tested in long-term equilibrium simulations where REcoM3 is coupled with the ocean general circulation model FESOM2.1, applying a low-resolution configuration and idealized climate forcing. Focusing on the carbon-isotopic composition of dissolved inorganic carbon (δ13CDIC and Δ14CDIC), our model results are largely consistent with reconstructions for the pre-anthropogenic period. Our simulations also exhibit discrepancies, e.g. in upwelling regions and the interior of the North Pacific. Some of these differences are due to the limitations of our ocean circulation model setup, which results in a rather shallow meridional overturning circulation. We additionally study the accuracy of two simplified modelling approaches for dissolved inorganic 14C, which are faster (15 % and about a factor of five, respectively) than the complete consideration of the marine radiocarbon cycle. The accuracy of both simplified approaches is better than 5 %, which should be sufficient for most studies of Δ14CDIC.

Theoretical study on formation mechanism of acetic acid associating configurations and their distributions under saturated conditions.

The vapor-liquid equilibrium (VLE) properties of acetic acid systems generally behave strong non-ideality due to the associating interaction among acetic acid molecules. Theoretical study of the associating mechanism will provide guidance for the VLE property prediction, which is crucial for the designing on the separation process of the acetic acid systems. In this work, the association conformers and their distribution on acetic acid molecules in saturated gas and liquid phase were firstly studied. The proportions of the acetic acid monomer and multimers were obtained, which will contribute to the foundation for the vapor-liquid equilibrium simulations. The association mechanism on acetic acid molecules was then investigated by comparing among the structures and non-bonded interaction energies of different dimers. The structure of the cyclic dimer containing two OC-HO hydrogen bonds, may be found probably when acetic acid molecules approached. Electronic properties of different acetic acid dimers showed that the electrons around carbonyl oxygen atoms were deflected by the attraction of hydrogen atoms in the other molecule, which polarized the acetic acid molecules when the hydrogen bonds between acetic acid molecules were formed, providing theoretical basis for the polarized acetic acid molecular model. In this work, the molecular dynamics (MD) simulations and DFT calculations were conducted through the software GROMACS and Gaussian 09, respectively. For the MD simulations, the OPLS-AA force field was used as the atomic force field, with the cubic simulation cells constructed by Packmol program. For the DFT calculations, the M06-2X functional was employed for the optimization of the associating structures with the 6-311G** basis sets. Hydrogen bonding energies of dimers were corrected for the basis set superposition error (BSSE) and the deformation energies of monomers. Furthermore, the energy decomposition analysis was conducted at DFT/M06-2X/def-tzp level by the ADF software, and the wave function analysis was conducted by the Multiwfn software including the atom in molecule (AIM) topology analysis, the electronic potential analysis, and the electron density difference analysis.

Introduction to the modeling of complex chemical reaction equilibrium using gPROMS® and GAMS®

AbstractIn the present paper several aspects of the simulation of complex chemical equilibrium are discussed, using two research and educational software: gPROMS® and GAMS®. All computations are performed to boost the understanding of chemical engineering students, undergraduate, and graduate, of the complex concepts behind both thermo‐chemical processes and optimization techniques. Four case studies with varying levels of difficulty illustrate the proposed methodology and robustness of the modeling systems: Catalytic steam reforming of bio‐ethanol at high temperatures. Partial oxidation of naphthalene using either air or pure oxygen. Supercritical water gasification of Microalga Spirulina. Dry and mixed reforming of glucose.Our results indicate that the use of optimization tools offered bygPROMS® and GAMS®software are useful and efficient tools to calculate the chemical and phase equilibrium by minimizing the Gibbs energy, provided that adequate initial guesses are used. Furthermore, the computational time spent in the calculations was generally quite short. The obtained equilibrium compositions are benchmarked using the ubiquitous process simulators: ASPEN‐Plus® and/or ASPEN‐Hysys® as well as data available from the open literature. We obtained excellent agreement between our results and their counterpart obtained using ASPEN‐Plus®. In the last part of this manuscript, authors share their experience in supervising senior term projects on the subject. A questionnaire was used to collect qualitative and quantitative feedback from the nine students involved in the projects. Their responses to a questionnaire focused on the chemical engineering thermodynamics theory as well as software usage during their investigations. This questionnaire demonstrates that students can overcome mathematical complexity by either using mathematical software or equivalent modeling systems (e.g., Matlab®, Mathematica©, gPROMS®, and GAMS®).

How does mine tailings slurry solids concentration affect stability of dam embankment slope?

ABSTRACT In view of many past failures of tailings storage facilities, practising engineers have been analysing current design guidelines for different elements of these facilities, including for tailings dams. In this paper, an attempt is made to investigate how varying tailings slurry solids concentration ( c s ) affects the stability of tailings dam embankment slope. To achieve this, elaborate two-dimensional limit equilibrium and finite element simulations were conducted and a steady-state seepage analysis was performed so as to obtain accurate free surface water flux through the slope. Initially, numerical analyses were performed for the downstream embankment slope when no material is retained upstream. Subsequently, with all parameters kept constant, the same slope was then checked when water is retained upstream, and finally for varying slurry solids concentration. Special attention was paid to the boundary between sedimentation and consolidation, defined as the solids concentration limit beyond which effective stresses start to develop. From the stability analyses performed, it is found that the factor of safety of embankment slope varies nonlinearly with total unit weight of the slurry. For coal tailings slurry, factor of safety reduced from 1.24 when water is retained to 1.15 when tailings slurry with c w = 60% is retained, representing a drop by 7.3%.

The impact of “Internet plus” enterprises on municipal solid waste classification and social welfare: An example from China

Following rapid economic development and urbanization, the classification of municipal solid waste (MSW) has become an urgent problem. This study analyzes the multiple subjects, including government, residents, and “Internet plus” MSW classification enterprises (IPMCE), and proposes a dynamic evolutionary collaborative framework for the coproduction of public goods to address the government and market failure during the supply of MSW classification as a public good. Using China as an example, this study constructs a multi-agent equilibrium simulation model to analyze this theoretical framework and investigate how to improve the related policies. The simulation results reveal that the collaborative and coproduction of public goods facilitated by IPMCE can improve classification rates and social welfare. Moreover, government subsidies for the research and development (R&D) expenditures of IPMCE are shown to further enhance this effect. In addition, the social welfare growth rate exceeds the subsidy growth rate, indicating that the subsidy has a leverage effect. Although this study has some limitations, such as the fact that the simulation model setting cannot fully reproduce the real situation, it provides policy recommendations on how to better utilize IPMCE in MSW classification as well as strategies for solving similar problems in other regions or public goods.

Effects of Organic Surface Contamination on the Mass Accommodation Coefficient of Water: A Molecular Dynamics Study.

The mass accommodation coefficient (MAC), a parameter that quantifies the possibility of a phase change to occur at a liquid-vapor interface, can strongly affect the evaporation and condensation rates at a liquid surface. Due to the various challenges in experimental determination of the MAC, molecular dynamics (MD) simulations have been widely used to study the MAC on liquid surfaces with no impurities or contaminations. However, experimental studies show that airborne hydrocarbons from various sources can adsorb on liquid surfaces and alter the liquid surface properties. In this work, therefore, we study the effects of organic surface contamination, which is immiscible with water, on the MAC of water by equilibrium and nonequilibrium MD simulations. The equilibrium MD simulation results show that the MAC decreases almost linearly with increasing surface coverage of the organic contaminants. With the MAC determined from EMD simulations, the nonequilibrium MD simulation results show that the Schrage equation, which has been proven to be accurate in predicting the evaporation/condensation rates on clean liquid surfaces, is also accurate in predicting the condensation rate at contaminated water surfaces. The key assumption about the molecular velocity distribution in the Schrage analysis is still valid for condensing vapor molecules near contaminated water surfaces. We also find that under nonequilibrium conditions the adsorption of the water vapor molecules on the organic surface results in an adsorption vapor flux near the contaminated water surface. When the water surface is almost fully covered by the model organic contaminants, the adsorption flux dominates over the water condensation flux and leads to a false prediction of the MAC from the Schrage equation.

Osmolyte-induced conformational stabilization of a hydrophobic polymer.

Elucidating the mechanistic role of osmolytes on conformations of hydrophobic prototypical macromolecules in principle is the stepping stone towards understanding the effect of osmolytes on proteins. Motivated by this, we use equilibrium simulations and umbrella sampling techniques to dissect the underlying mechanism of osmolyte-induced conformational stability of a hydrophobic polymer. Our results unveil a remarkable osmolyte-dependent conformational stabilization of the polymer. In an aqueous solution of 4 M choline chloride (ChCl), the polymer has an even more compact structure than in water. On the other hand, an aqueous solution of 8 M urea stabilizes the extended state of the polymer. Interestingly, the polymer adopts an intermediate hairpin conformation in a mixed osmolyte solution of 4 M ChCl and 8 M urea in water due to the interplay of ChCl and urea. Our simulations identify the relative accumulation of water and the hydrophilic part of choline or preferential binding of urea near the collapsed and the extended states, respectively. Analyses split out the enthalpic and entropic contributions to the overall free energy. This decides the stabilization of the preferred conformation in the chosen osmolyte solution. Our simulations show that in an aqueous solution of ChCl, the hairpin state is stabilized by entropy gain. In contrast, the enthalpic contribution stabilizes the hairpin state in mixed environments. However, a collapsed state is energetically not favored in the presence of urea. In brief, via employing an in silico approach, the current findings indicate the importance of osmolytes in stabilizing the conformational states of hydrophobic polymers.

Rheological properties of water-based amino acid ionic liquids

The rheological properties and zero-shear viscosity of water-based lubricants (WBLs) containing amino acid ionic liquids (AAILs) were investigated using both equilibrium (EMD) and non-equilibrium molecular dynamics (NEMD) simulations. We also performed experimental measurements to validate the simulations. The simulations demonstrated that adding AAIL additives to water increased both the shear viscosity and zero-shear viscosity. We added tetrabutylphosphonium (P4444) as a cation and three different amino acids, serine (Ser), lysine (Lys), or phenylalanine (Phe), as anions. We varied the AAIL concentration from 5 to 10 wt. % for tetrabutylphosphonium-serine (P4444-Ser) ionic liquid additives, showing that AAILs increased water viscosity by 68%–125%, depending on concentration. The P4444-Ser WBLs also exhibited a significantly higher first normal stress difference than water, meaning they could support more load in lubrication. The improved rheology persisted over a wide range of shear rates up to ∼1011 s−1. We have extracted full rheological parameters by fitting data into Cross, Carreau–Yasuda, and Eyring models, including zero-shear viscosity and critical shear rates of onset shear thinning. The experimental values of zero-shear viscosity were close to zero-shear viscosity results obtained from fitting NEMD results to these models, demonstrating the high fidelity of the molecular model. We explored the formation of hydration shells around amino acid anions as a marker for low friction behavior. These findings suggest that AAIL WBLs can be potentially low-friction and biodegradable lubricants in tribological applications.

Взаимодействие лидерного пептида CmlAL с рибосомой E. coli, связавшей хлорамфеникол в неканоническом сайте

With the use of docking, equilibrium and biased molecular dynamics simulations, the structure of the 70S E. coli A/A,P/P-ribosome complex with chloramphenicol, an antibiotic, bound in a non-canonical site near the peptidyl transferase center, and ClmAL leader peptide, placed in the nascent peptide exit tunnel, has been obtained. In this structure, chloramphenicol is retained in the ribosome due to wedging of its nitrophenyl residue into the cavity between the Ψ2504 and U2506 residues of 23S rRNA and formation of hydrophobic contacts with them, as well as hydrogen bonds with the G2505 and G2061 residues of 23S rRNA. The ClmAL leader peptide forms many stable hydrogen bonds with the G2061, m2A2503, U2609, and C2610 residues of 23S rRNA. Molecular dynamics simulations of this ternary complex has shown that the mechanism of antibiotic action is to induce divergence of the peptidyl transferase reaction of the substrates relative to each other at a distance that excludes the transpeptidation reaction. This divergence of the peptidyl transferase reaction substrates is stabilized by interactions between the side chain amino group of the lysine residue in the A site, on the one hand, and the C2063 base and chloramphenicol, on the other hand. In this case, the α-amino group of the lysine residue forms a hydrogen bond with the carbonyl group of the Ala-7 CmlAL residue. Together with specific interactions of the CmlAL peptide residues with the rRNA residues of the nascent peptide exit tunnel, this explains the arrest of translation in the presence of chloramphenicol at this particular sequence and, as a consequence, the presence of this sequence in the genes encoding the CmlA transporter protein, which is responsible for ribosomal resistance to this antibiotic.

Stable isotopic compositions and controlling factors of precipitation and atmospheric vapour in the headwaters of the Shule River

AbstractStable isotopic compositions of precipitation (δ18Op, δ2Hp and d‐excessp) and atmospheric vapour (δ18Ov, δ2Hv and d‐excessv) with high spatial–temporal resolution are crucial in revealing hydrologic cycle. Based on the variation characteristics of δ18Op/δ18Ov, δ2Hp/δ2Hv and d‐excessp/d‐excessv in the headwaters of the Shule River (HSR) on hourly and daily scales from June to September 2018, this study analysed the relationships between δ18Op/δ2Hp and δ18Ov/δ2Hv combined with the equilibrium fractionation model, as well as δ18Op/δ18Ov and meteorological factors. The slopes of local meteoric water line (LMWL) and the δ2Hv‐δ18Ov fitting equation were similar (7.96 and 7.94) with both intercepts exceeding 10, reflecting the great contribution of recycling moisture. The values of δ18Ov/δ2Hv were lower than δ18Op/δ2Hp but with consistent variation patterns throughout the period. The equilibrium simulation results suggested that precipitation and atmospheric vapour almost approached isotopic equilibrium state, especially during monsoon intrusion period. Affected by monsoon intrusion, the slopes and intercepts of the LMWLs and the δ2Hv‐δ18Ov fitting equations were smaller than those during non‐monsoon period and d‐excess and δ18O were negatively correlated. Relative humidity had significant negative correlations with δ18Op and δ18Ov in the whole period, however, the positive correlations between δ18Op/δ18Ov and temperature were observed during non‐monsoon and monsoon intrusion period, respectively. Our results demonstrated that precipitation and atmospheric vapour isotopic compositions exhibited consistency under the influence of diverse moisture sources, while more complex relationships were found between δ18Op/δ18Ov and meteorological factors. This research provided evidence for using the isotopic compositions of atmospheric vapour to indicate moisture sources, and can improve understanding of the water cycle and eco‐hydrological process from the perspective of the interaction between water and gas phases of the inland river basin in northwest China.

Alteration zonation and metallogenic mechanism of porphyry copper deposits: A case study of thermodynamic equilibrium simulation of fluid-rock interactions in Yulong deposit

Alteration zonation and metallogenic mechanism of porphyry copper deposits: A case study of thermodynamic equilibrium simulation of fluid-rock interactions in Yulong deposit

Insight into the joint valorization of CO2 and waste plastics by pyrolysis and in line dry reforming for syngas production

This paper assesses the potential of plastics valorization by pyrolysis and in line catalytic dry reforming for syngas production. Previous studies showed the suitability of a continuous process made up of a conical spouted bed reactor for fast pyrolysis and a fluidized bed reactor for catalytic steam reforming. In order to step further in the application of this technology under dry reforming conditions, equilibrium simulation was approached to analyze process performance, as the development and optimization of this technology for the production of high-quality syngas requires understanding in detail the complex influence of process parameters. Thus, this study deals with the influence of main process parameters, namely, temperature, CO2/C ratio and the type of plastic, on the process performance. Furthermore, the role played by steam co-feeding in the dry reforming in order to adjust syngas H2/CO ratio was evaluated by varying the steam/carbon ratio. The obtained results clearly show that a strict control of process conditions is required to ensure high conversion to syngas and avoid undesired reactions, such as reverse WGS. Among the plastics studied, polyolefins are those of highest potential for syngas production, but polystyrene allows producing a high quality syngas through a combined reforming strategy.