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At least 883 records · Page 49

Electrochemical Oxidation of Organic Molecules at Lower Overpotential: Accessing Broader Functional Group Compatibility with Electron-Proton Transfer Mediators

CONSPECTUS: Electrochemical organic oxidation reactions are highly appealing because protons are often effective terminal electron acceptors, thereby avoiding undesirable stoichiometric oxidants. These reactions are often plagued by high overpotentials, however, that greatly limit their utility. Single-electron transfer (SET) from organic molecules generates high energy radical-cations. Formation of such intermediates often requires electrode potentials far above the thermodynamic potentials of the reaction and frequently causes decomposition and/or side reactions of ancillary functional groups. In this Account, we show how electrocatalytic electron-proton transfer mediators (EPTMs) address this challenge. EPTMs bypass the formation of radical-cation intermediates by supporting mechanisms that operate at electrode potentials much lower (=1 V) than analogous direct electrolysis reactions. The stable aminoxyl radical TEMPO (2,2,6,6-tetramethylpiperidine N-oxyl) is an effective mediator for electrochemical alcohol oxidation, and we have employed such processes for applications ranging from pharmaceutical synthesis to biomass conversion. A complementary electrochemical alcohol oxidation method employs a cooperative Cu/TEMPO mediator system that operates at 0.5 V lower electrode potential than the TEMPO-only mediated process. This difference, which arises from a different catalytic mechanism, rationalizes the broad functional group tolerance of Cu/TEMPO-based aerobic alcohol oxidation catalysts. Aminoxyl mediators address long-standing challenges in the "Shono oxidation", an important method for a-C–H oxidation of tertiary amides and carbamates. Shono oxidations are initiated by a high-potential SET step that limits their utility. Aminoxyl-mediated Shono-type oxidations have been developed that operate at much lower potentials and tolerate diverse functional groups. Analogous reactivity underlies a-C–H cyanation of secondary cyclic amines, a new method that enables efficient diversification of piperidine-based pharmaceutical building blocks and preparation of non-natural amino acids. Electrochemical oxidations of benzylic C–H bonds are commonly initiated by SET to generate radical cations, but such methods are again plagued by large overpotentials. Mediated electrolysis methods that promote hydrogen-atom-transfer (HAT) from benzylic C–H bonds to Fe-oxo species and phthalimide N-oxyl (PINO) support C–H oxygenation, iodination, and oxidative-coupling reactions. A complementary method merges photochemistry with electrochemistry to achieve amidation of C(sp3)–H bonds. This unique process operates at much lower overpotentials compatible with diverse functional groups. These results have broad implications for organic electrochemistry, highlighting the importance of "overpotential" considerations and the prospects for expanding synthetic utility by using mediators to bypass high-energy outer-sphere electron-transfer mechanisms. Principles demonstrated here for oxidation are equally relevant to electrochemical reductions.

Wang, Fei↗

Quantifying Temperature Dependence of Pu(IV) Absorbance Spectra for Advanced Online Monitoring of Nuclear Processes

This article presents a systematic study of Pu(IV) absorbance spectral features as a function of temperature to develop an understanding of this parameter’s effect on chemometric models that can be used as online monitoring tools to support nuclear processing. The descriptive and predictive models that provide real-time feedback of these processes are usually constructed with data collected in conditions typical of a laboratory environment, which can differ drastically from a processing environment. To assess the impact of temperature on Pu(IV) absorbance spectra, 11 samples of Pu(IV) were synthesized with varying HNO 3 concentrations ranging from 0.6 to 9.5 M and heated between 15 and 45 °C. Ultraviolet (UV)–visible (vis)–near-infrared (NIR) absorption spectra collected at different HNO 3 concentrations and temperatures revealed that features associated with Pu(IV) are sensitive to temperature at all HNO 3 concentrations and that changes in features depend on HNO 3 concentration. The contributions of temperature and HNO 3 concentration to variation in Pu(IV) spectral features were evaluated using the principal component analysis of spectra that were baseline-corrected with an asymmetric least-squares method. Furthermore, predictive modeling for HNO 3 concentration with partial least-squares regression of UV–vis–NIR spectra highlighted the importance of accounting for temperature in the calibration set to optimize model performance. This methodology constitutes a new, systematic approach to account for the effect of temperature on the absorption spectra of metal ions and is useful for process monitoring applications in many industries.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Modeling Short-Range Order in Disordered Rocksalt Cathodes by Pair Distribution Function Analysis

Pair distribution function (PDF) analysis is a powerful technique for the characterization of short-range order (SRO) in disordered materials. Accurate interpretation of experimental PDF data is critically reliant on the development of structural models that can account for local variations in site occupancies and bond lengths. To this end, we outline an approach to model SRO using first-principles calculations based on the cluster-expansion formalism. These methods are validated on neutron scattering data from two disordered rocksalt oxyfluorides, Li 1.3 Mn 0.4 Ti 0.3 O 1.7 F 0.3 and Li 1.3 Mn 0.4 Nb 0.2 Ti 0.1 O 1.7 F 0.3 . For each composition, we demonstrate that an average structure without any SRO fails to reproduce several key features in the experimental PDF. To pinpoint the origin of the suspected SRO in these materials, configurational and displacive effects were separately investigated using two disparate models. Special quasi-random structures were relaxed using density functional theory to account for local changes in bond lengths while maintaining a near-random ionic configuration. This leads to slightly improved accuracy but still misrepresents asymmetry in the first few peaks of the PDF. Monte Carlo simulations were performed to model configurational SRO on a fixed lattice, which by itself is shown to have a minimal influence on the PDF. Instead, we find that it is the bond length relaxations within environments created by SRO which controls the details of the PDF, thereby highlighting the subtle but important coupling between configurational and displacive SRO in disordered materials.

36 MATERIALS SCIENCE↗

Methane Exhaust Measurements at Gathering Compressor Stations in the United States

Unburned methane entrained in exhaust from natural gas-fired compressor engines (“combustion slip”) can account for a substantial portion of station-level methane emissions. A novel in-stack, tracer gas method was coupled with Fourier transform infrared (FTIR) species measurements to quantify combustion slip from natural gas compressor engines at 67 gathering and boosting stations owned or managed by nine “study partner” operators in 11 U.S. states. The mean methane emission rate from 63 four-stroke, lean-burn (4SLB) compressor engines was 5.62 kg/h (95% CI = 5.15–6.17 kg/h) and ranged from 0.3 to 12.6 kg/h. The mean methane emission rate from 39 fourstroke, rich-burn (4SRB) compressor engines was 0.40 kg/h (95% CI = 0.37– 0.42 kg/h) and ranged from 0.01 to 4.5 kg/h. Study results for 4SLB engines were lower than both the U.S. EPA compilation of air pollutant emission factors (AP-42) and Inventory of U.S. Greenhouse Gas Emissions and Sinks (GHGI) by 8 and 9%, respectively. Study results for 4SRB engines were 43% of the AP-42 emission factor and 8% of the GHGI emission factor, the latter of which does not distinguish between engine types. Total annual combustion slip from the U.S. natural gas gathering and boosting sector was modeled using measured emission rates and compressor unit counts from the U.S. EPA Greenhouse Gas Reporting Program. Modeled results [328 Gg/y (95% CI = 235–436 Gg/y) of unburned methane] would account for 24% (95% CI = 17–31%) of the 1391 Gg of methane emissions for “Gathering and Boosting Stations”, or 6% of the net emissions for “Natural Gas Systems” (5598 Gg) as reported in the 2020 U.S. EPA GHGI. In conclusion, gathering and boosting combustion slip emissions reported in the 2020 GHGI (374 Gg) fall within the uncertainty of this model.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Particle Size Distribution Dynamics Can Help Constrain the Phase State of Secondary Organic Aerosol

Particle phase state is a property of atmospheric aerosols that has important implications for the formation, evolution, and gas/particle partitioning of secondary organic aerosol (SOA). In this work, we use a size-resolved chemistry and microphysics model (SOM-TOMAS), updated to include an explicit treatment of particle phase state, to constrain the bulk diffusion coefficient (Db) of SOA produced from ??- pinene ozonolysis. By leveraging data from laboratory experiments performed in the absence of a seed and under dry conditions, we find that the Db for SOA can be constrained (1-7 ×10-15 cm2 s-1 in these experiments) by simultaneously reproducing the time-varying SOA mass concentrations and the evolution of the particle size distribution. Another version of our model that used the predicted SOA composition to calculate the glass transition temperature, viscosity, and, ultimately, Db (~10-15 cm2 s-1) of the SOA was able to reproduce the mass and size distribution measurements when we included oligomer formation (oligomers accounted for about a fifth of the SOA mass). Our work highlights the potential of a size resolved SOA model to constrain the particle phase state of SOA by utilizing historical measurements of the evolution of the particle size distribution.

He, Yicong↗

Modeled Emission of Hydroxyl and Ozone Reactivity from Evaporation of Fragrance Mixtures

Volatile chemical products (VCPs) account for increasing fractions of organic carbon emitted to the atmosphere, particularly in urban areas. Fragrances are potentially reactive components that are added to many VCPs. To better constrain these emissions, 11 commercially available liquid fragrance mixtures were characterized for their composition and their evaporation modeled. Here, emissions of mass, hydroxyl reactivity, and ozone reactivity were estimated by modeling under four different scenarios. Fragrance compounds were generally less than one-half the mass of fragrance mixtures, with the balance comprised of solvents and plasticizers and unresolved mass thought to be dominated by plasticizers. The results showed that terpenes and terpenoids account for nearly all of the emitted mass and reactivity while only comprising ~10% w/w on average of the liquid fragrance mixtures. Most of the reactivity is emitted within hours, with ozone reactivity evolving more rapidly than OH reactivity and comprised almost entirely of terpenes. Limonene, a common fragrance constituent, dominates the reactivity of emitted carbon. Generally, 20–40% of the potential hydroxyl reactivity contained in the fragrance mixture does not evaporate on time scales sufficient to have an impact on local or regional air quality.

54 ENVIRONMENTAL SCIENCES↗

Photolysis Controls Atmospheric Budgets of Biogenic Secondary Organic Aerosol

Secondary organic aerosol (SOA) accounts for a large fraction of tropospheric particulate matter. While SOA production rates and mechanisms have been extensively investigated, loss pathways remain uncertain. Most large-scale chemistry and transport models account for mechanical deposition of SOA, but not chemical losses, such as photolysis. There is also a paucity of laboratory measurements of SOA photolysis, which limits how well photolytic losses can be modeled. Here we show, through a combined experimental and modeling approach, that photolytic loss of SOA mass significantly alters SOA budget predictions. Using environmental chamber experiments, we find that SOA produced from several biogenic volatile organic compounds (VOCs) undergoes photolysis-induced mass loss at rates between 0 and 2.2% ± 0.4% of nitrogen dioxide (NO 2 ) photolysis, equivalent to average atmospheric lifetimes as short as 10 hours. We incorporate our photolysis rates into a regional chemical transport model to test the sensitivity of predicted SOA mass concentrations to photolytic losses. The addition of photolysis at rates consistent with our experimental conditions causes a ~50% reduction in biogenic SOA loadings over the Amazon, indicating that photolysis exerts a substantial control over the atmospheric SOA lifetime, with a likely dependence upon SOA molecular composition and thus production mechanisms.

54 ENVIRONMENTAL SCIENCES↗

What Factors Drive the Changes in Water Withdrawals in the U.S. Agriculture and Food Manufacturing Industries between 1995 and 2010?

Climate change and increasing world population will directly impact the global food supply chain linkages. In the United States, agricultural production requires less irrigated water than before but it still accounts for a third of total water withdrawals. To better understand the evolution of its water use, we perform a structural decomposition analysis of water withdrawals across eight different crops and six livestock categories and differentiate the trends over 1995–2005 vs 2005–2010 to account for the role of the economic crisis in the second period. Based on USGS data, the results show that both periods experienced an overall decline in water withdrawals in the production of all crops except oilseeds. This trend is driven by a decrease in water intensity, reflecting greater efficiency of irrigation systems, and by reduced local per capita income in the second period. However, increased foreign demand for water-intensive sectors like oilseeds from NAFTA and Asian partners mitigated the decline. Results indicate also a decreasing water use in livestock production partially due to a shift from red to white meat consumption in the country. Arguably, recent tariff wars and border closures have greatly reduced the virtual water embodied in American exports.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Transport Modeling of Kinetically Limited Microscale Extraction Systems: Droplet and Supported Liquid Membrane Separations

Microfluidic droplet extraction devices can be used to efficiently measure solute phase transfer kinetics in liquid–liquid extraction systems. In this work, a droplet extraction apparatus was constructed using off-the-shelf and custom 3D printed parts for less than 110 USD. The interfacial kinetics of the transfer of Pu(IV) between an aqueous nitric acid phase and a 5 v/v% tridodecylamine (TDA) in toluene phase were characterized by determining the extent of Pu(IV) transfer between phases at different flow rates. Forward interfacial rate constants calculated from this data using an analytical model are 5.6 × 10 –3 mm s –1 under extraction (aqueous-to-organic solute transfer) conditions and 3.3 × 10 –3 mm s –1 under stripping (organic-to-aqueous solute transfer) conditions. The analytical model is valid when the rate of solute transfer across the interface between the two liquid phases has pseudo-first-order reversible reaction kinetics and is slow relative to the rate of solute transport to the interface. The change in the outlet concentration with residence time determined using the analytical model was compared with the results of a numerical model accounting for advection/diffusion to the interface in addition to kinetically limited interfacial solute transfer. These calculations revealed that for systems with forward interfacial rate constants greater than approximately 10 –2 mm s –1 , the analytical model must be supplemented with a numerical transport model accounting for an additional advection/diffusion mass transfer resistance. This threshold corresponds to a Damköhler number of one. The measured interfacial kinetic rate constants for Pu(IV)/TDA were used in a supported liquid membrane (SLM) numerical model, which showed that the Pu(IV) phase transfer kinetics are fast enough for use in a practical separation.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗

Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19

In this work, we present a supercomputer-driven pipeline for in silico drug discovery using enhanced sampling molecular dynamics (MD) and ensemble docking. Ensemble docking makes use of MD results by docking compound databases into representative protein binding-site conformations, thus taking into account the dynamic properties of the binding sites. We also describe preliminary results obtained for 24 systems involving eight proteins of the proteome of SARS-CoV-2. The MD involves temperature replica exchange enhanced sampling, making use of massively parallel supercomputing to quickly sample the configurational space of protein drug targets. Using the Summit supercomputer at the Oak Ridge National Laboratory, more than 1 ms of enhanced sampling MD can be generated per day. We have ensemble docked repurposing databases to 10 configurations of each of the 24 SARS-CoV-2 systems using AutoDock Vina. Comparison to experiment demonstrates remarkably high hit rates for the top scoring tranches of compounds identified by our ensemble approach. We also demonstrate that, using Autodock-GPU on Summit, it is possible to perform exhaustive docking of one billion compounds in under 24 h. Finally, we discuss preliminary results and planned improvements to the pipeline, including the use of quantum mechanical (QM), machine learning, and artificial intelligence (AI) methods to cluster MD trajectories and rescore docking poses.

60 APPLIED LIFE SCIENCES↗

Confirmation of the PPLB Derivative Discontinuity: Exact Chemical Potential at Finite Temperatures of a Model System

The landmark 1982 paper of Perdew, Parr, Levy, and Balduz (often called PPLB) laid the foundation for our modern understanding of the role of the derivative discontinuity in density functional theory, which drives much development to account for its effects. A simple model for the chemical potential at vanishing temperature played a crucial role in their argument. We investigate the validity of this model in the simplest non-trivial system to which it can be applied and which can be easily solved exactly, the Hubbard dimer. We find exact agreement in the crucial zero-temperature limit, and show the model remains accurate for a significant range of temperatures. We identify how this range depends on the strength of correlations. We extend the model to approximate free energies accounting for the derivative discontinuity, a feature missing in standard semilocal approximations. Here, we provide a correction to this approximation to yield even more accurate free energies. We discuss the relevance of these results for warm dense matter.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Recent Advances for Improving the Accuracy, Transferability, and Efficiency of Reactive Force Fields

Reactive force fields provide an affordable model for simulating chemical reactions at a fraction of the cost of quantum mechanical approaches. However, classically accounting for chemical reactivity often comes at the expense of accuracy and transferability, while computational cost is still large relative to nonreactive force fields. Here, we summarize recent efforts for improving the performance of reactive force fields in these three areas with a focus on the ReaxFF theoretical model. To improve accuracy, we describe recent reformulations of charge equilibration schemes to overcome unphysical long-range charge transfer, new ReaxFF models that account for explicit electrons, and corrections for energy conservation issues of the ReaxFF model. To enhance transferability we also highlight new advances to include explicit treatment of electrons in the ReaxFF and hybrid nonreactive/reactive simulations that make it possible to model charge transfer, redox chemistry, and large systems such as reverse micelles within the framework of a reactive force field. To address the computational cost, we review recent work in extended Lagrangian schemes and matrix preconditioners for accelerating the charge equilibration method component of ReaxFF and improvements in its software performance in LAMMPS.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Partitioning Quantum Chemistry Simulations with Clifford Circuits

Current quantum computing hardware is restricted by the availability of only few, noisy qubits which limits the investigation of larger, more complex molecules in quantum chemistry calculations on quantum computers in the near term. Here, in this work, we investigate the limits of their classical and near-classical treatment while staying within the framework of quantum circuits and the variational quantum eigensolver. To this end, we consider naive and physically motivated, classically efficient product ansatz for the parametrized wavefunction adapting the separable-pair ansatz form. We combine it with post-treatment to account for interactions between subsystems originating from this ansatz. The classical treatment is given by another quantum circuit that has support between the enforced subsystems and is folded into the Hamiltonian. To avoid an exponential increase in the number of Hamiltonian terms, the entangling operations are constructed from purely Clifford or near-Clifford circuits. While Clifford circuits can be simulated efficiently classically, they are not universal. In order to account for missing expressibility, near-Clifford circuits with only few, selected non-Clifford gates are employed. The exact circuit structure to achieve this objective is molecule-dependent and is constructed using simulated annealing and genetic algorithms. We demonstrate our approach on a set of molecules of interest and investigate the extent of our methodology’s reach.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

The many-body expansion for aqueous systems revisited: 1. Water-water interactions

We revisit the Many-Body Expansion (MBE) for water-water interactions by examining the effects of the basis set, including those resulting from the Basis Set Superposition Error (BSSE) correction, on the various terms for selected sizes of water clusters up to n = 21. The analysis is performed at the second order Møller-Plesset (MP2) perturbation theory with the family of augmented correlation consistent basis sets up to five zeta quality for the (H2O)n, n = 7, 10, 13, 16 and 21 clusters, for which we report either the complete MBE (n = 7, 10) or the one through the 6-body (n = 13) and the 5-body terms (n = 16, 21). Our results suggest that any sizeable contributions to the total cluster binding energy arising from the 5-body and larger terms are solely an artifact of the size of the basis set. Indeed, all terms above the 4-body converge monotonically to practically zero at the Complete Basis Set (CBS) limit. The magnitudes of the 5-body and above terms are accurately reproduced even with the smaller basis set of the series (aug-cc-pVDZ) once the BSSE correction is taken into account. The same level of theory (MP2/aug-cc-pVDZ, BSSEcorrected) also accurately reproduces the MP2/CBS values of the 3- and 4-body terms. The contribution of electron correlation to the 3- and 4-body terms is quite small, so that neglecting the correlation contribution in all terms above the 3-body results in an error of ??(0.1%). The BSSE correction to the largest 2-body term in the MBE was accurately estimated from the function ?? [1 + erf(-?? ??)], which is proportional to the common (overlapping) area between two Gaussian distributions whose centers are separated by R, with the constants ??, ?? fitted to the calculated BSSE corrections for the individual 2-body terms of the clusters with each basis set. Our results unquestionably demonstrate that the MBE for water-water interactions converges to the 4-body term, since any finite terms above the 4-body are artifacts of the size of the basis set and can be safely truncated at the 4-body term when either a very large basis set is used or BSSE corrections are taken into account even with the aug-cc-pVDZ basis set. We expect these findings to have important consequences in the pursuit of accurate many-body molecular dynamics simulations for aqueous systems.

Heindel, Joseph↗

Reactive Molecular Dynamics Simulations and Quantum Chemistry Calculations To Investigate Soot-Relevant Reaction Pathways for Hexylamine Isomers

Sooting tendencies of a series of nitrogen-containing hydrocarbons (NHCs) have been recently characterized experimentally using the yield sooting index (YSI) methodology. This work aims to identify soot-relevant reaction pathways for three selected C6H15N amines, namely, dipropylamine (DPA), diisopropylamine (DIPA), and 3,3-dimethylbutylamine (DMBA) using ReaxFF molecular dynamics (MD) simulations and quantum mechanical (QM) calculations and to interpret the experimentally observed trends. ReaxFF MD simulations are performed to determine the important intermediate species and radicals involved in the fuel decomposition and soot formation processes. QM calculations are employed to extensively search for chemical reactions involving these species and radicals based on the ReaxFF MD results and also to quantitatively characterize the potential energy surfaces. Specifically, ReaxFF simulations are carried out in the NVT ensemble at 1400, 1600, and 1800 K, where soot has been identified to form in the YSI experiment. These simulations account for the interactions among test fuel molecules and pre-existing radicals and intermediate species generated from rich methane combustion, using a recently proposed simulation framework. ReaxFF simulations predict that the reactivity of the amines decrease in the order DIPA > DPA > DMBA, independent of temperature. Both QM calculations and ReaxFF simulations predict that C2H4, C3H6, and C4H8 are the main nonaromatic soot precursors formed during the decomposition of DPA, DIPA, and DMBA, respectively, and the associated reaction pathways are identified for each amine. Both theoretical methods predict that sooting tendency increases in the order DPA, DIPA, and DMBA, consistent with the experimentally measured trend in YSI. This work demonstrates that sooting tendencies and soot-relevant reaction pathways of fuels with unknown chemical kinetics can be identified efficiently through combined ReaxFF and QM simulations. Overall, predictions from ReaxFF simulations and QM calculations are consistent, in terms of fuel reactivity, major intermediates, and major nonaromatic soot precursors.

fuel decomposition↗

Mechanistic Investigation of Dimethylmercury Formation Mediated by a Sulfide Mineral Surface

Mercury (Hg) pollution is a global environmental problem, but many key transformations among 29 various Hg species are not well understood. Although anaerobic microorganisms are the primary 30 producers of monomethylmercury (MMeHg), the abiotic formation of dimethylmercury (DMeHg) 31 from MMeHg have been suggested to account for a large portion of DMeHg in the ocean. It has 32 been shown that abiotic formation of DMeHg from MMeHg can be facilitated by reduced sulfur 33 groups on mineral surfaces. However, a detailed mechanistic understanding of this reaction is 34 lacking. Here we perform density functional theory (DFT) calculations to explore mechanisms of 35 DMeHg formation on the 110 surface of a CdS(s) (hawleyite) nanoparticle. We show that 36 coordination of MMeHg substituents to adjacent reduced sulfur groups protruding from the surface 37 facilitate DMeHg formation and that the reaction proceeds through direct transmethylation from 38 one MMeHg substituent to another. Solvation effects were found to play an important role in the 39 surface reconstruction of the nanoparticle and in decreasing the energetic barrier for DMeHg 40 formation. We also investigate DMeHg formation from MMeHg mediated by organic dithiols and 41 compare the results to those mediated by the mineral surface. In contrast to the surface reaction, 42 the calculations suggest that dithiol-mediated formation of DMeHg instead proceeds through a 43 mechanism in which Hg–Hg interactions activate a methyl group from one MMeHg substituent 44 for intramolecular transfer to the adjacent MMeHg substituent. These findings refine previously 45 proposed mechanisms of abiotic DMeHg formation and fill gaps in our understanding of global 46 Hg cycling in the environment.

Lian, Peng↗

Diffusion-Limited Kinetics in Reactive Systems

A proper representation of chemical kinetics is vital to understanding, modeling, and optimizing many important chemical processes. In liquid and surface phases, where diffusion is slow, the rate at which the reactants diffuse together limits the overall rate of many elementary reactions. Commonly, the textbook Smoluchowski theory is utilized to estimate effective rate coefficients in the liquid phase. On surfaces, modelers commonly resort to much more complex and expensive Kinetic Monte Carlo (KMC) simulations. Here, in this study, we extend the Smoluchowski model to allow the diffusing species to undergo chemical reactions and derive analytical formulas for the diffusion-limited rate coefficients for 3D, 2D, and 2D/3D interface cases. With these equations, we are able to demonstrate that when species react faster than they diffuse they can react orders of magnitude faster than predicted by Smoluchowski theory, through what we term “the reactive transport effect”. We validate the derived steady-state equations against particle Monte Carlo (PMC) simulations, KMC simulations, and non-steady-state solutions. Furthermore, using PMC and KMC simulations, we propose corrections that agree with all limits and the computed data for the 2D and 2D/3D interface steady-state equations, accounting for unique limitations in the associated derived equations. Additionally, we derive equations to handle couplings between diffusion-limited rate coefficients in reaction networks. We believe these equations should make it possible to run much more accurate mean-field simulations of liquids, surfaces, and liquid–surface interfaces accounting for diffusion limitations and the reactive transport effect.

Johnson, Matthew Sean↗

Modeling Pb(II) Adsorption on Mineral Surfaces: Bridging Density Functional Theory and Experiment with Thermodynamic Insights

Despite decades of work on aqueous lead (Pb) adsorption on a-Fe2O3 (hematite) and a-Al2O3 (alumina), gaps between measurements and modeling obscure molecular-level understanding. Achieving well-matched geometries between theory and experimental for mineral-water interfaces is a hurdle, as surface functional group type and distribution must be accounted for in determining mechanisms. Additionally, computational methods that can describe the substrate are often not appropriate to capture aqueous effects. Progress requires focusing on well-studied and relevant systems, such as key facets (001),(012), and (110) of hematite and alumina, and ubiquitous contaminants such as aqueous Pb. In the past, bulk-parametrized bond-valence principles were used to rationalize Pb(II) adsorption trends. These approaches can break down at surfaces, where flexible bonding environments and adsorption-induced surface relaxations play a critical role. Here, we adapt and apply a density functional theory (DFT) and thermodynamics framework, integrating DFT-calculated energies with experimental data and electrochemical principles, to predict Pb(II) adsorption. Our model results capture trends across the full set of surfaces and predict that inner-sphere Pb(II) sorption on (001) alumina varies from unfavorable to weakly favorable across a range of pH conditions. This aligns with experiment insights that Pb(II) interacts at that surface through outer-sphere interactions. Extending to Fe(II) adsorption, we demonstrate a coverage-dependent site preference, potentially explaining disorder in overlayers grown by the oxidative adsorption of Fe(II) on hematite (001).

lead contamination↗