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DOE OSTI2024

Investigation of ion irradiation effects on mineral analogues of concrete aggregates

Irradiation can cause prominent damage to reactor concrete aggregates leading to amorphization, strength and modulus decrease, radiation induced volume expansion (RIVE) and micro-cracking, which limits their long-term performance. Here, to develop an improved understanding of irradiation effects in concrete, three mineral analogues of concrete aggregates (limestone, marble and quartzite) were irradiated by 5.5 MeV He ions and 13 MeV Ni ions to surface doses of 0.011 displacements per atom (dpa) and 0.23 dpa, respectively, at room temperature. The two different ion species allow irradiation spectrum effects (ionizing and displacive) to be examined. Irradiation induced cracks were observed in He irradiated limestone and marble, and Ni irradiated quartzite. Full amorphization was observed in Ni irradiated quartzite with 14.3 % RIVE, and ∼25 % hardness and modulus decrease, while almost no change was observed in He irradiated quartzite except 4.35 % RIVE, revealing a possible ionization enhanced diffusion effect for high energy light ions. Furthermore, partial amorphization was observed in Ni irradiated marble and limestone matrix with a 12 % hardness decrease in marble while no amorphization was observed for He irradiation with a 20 % hardness increase in limestone matrix. The role of knock-on damage and irradiation spectrum on amorphization, volumetric expansion and mechanical property changes are discussed. Moreover, the onset and critical doses for amorphization and RIVE in quartz are obtained for ion irradiations at room temperature. The dose dependence of RIVE exhibits a delay compared to the amorphization behavior. The superior irradiation resistance of calcite phase compared to quartz phase implies there could be advantages to using calcareous aggregates and lowering the usage of siliceous aggregates for concrete in nuclear power plants for extended operation beyond 60 years. However, other effects such as corrosion, aging and reactions during severe accidents should also be considered, and further investigations are needed.

Amorphous↗

DOE OSTI2015

Intrabody-mediated diverting of HP1β to the cytoplasm induces co-aggregation of H3–H4 histones and lamin-B receptor

Diverting a protein from its intracellular location is a unique property of intrabodies. To interfere with the intracellular traffic of heterochromatin protein 1β (HP1β) in living cells, we have generated a cytoplasmic targeted anti-HP1β intrabody, specifically directed against the C-terminal portion of the molecule. HP1β is a conserved component of mouse and human constitutive heterochromatin involved in diverse nuclear functions including gene silencing, DNA repair and nuclear membrane assembly. We found that the anti-HP1β intrabody sequesters HP1β into cytoplasmic aggregates, inhibiting its traffic to the nucleus. Lamin B receptor (LBR) and a subset of core histones (H3/H4) are also specifically co-sequestered in the cytoplasm of anti-HP1β intrabody-expressing cells. Methylated histone H3 at K9 (Me9H3), a marker of constitutive heterochromatin, is not affected by the anti-HP1β intrabody expression. Hyper-acetylating conditions completely dislodge H3 from HP1β:LBR containing aggregates. The expression of anti-HP1β scFv fragments induces apoptosis, associated with an alteration of nuclear morphology. Both these phenotypes are specifically rescued either by overexpression of recombinant full length HP1β or by HP1β mutant containing the chromoshadow domain, but not by recombinant LBR protein. The HP1β-chromodomain mutant, on the other hand, does not rescue the phenotypes, but does compete with LBR for binding to HP1β. These findings provide new insights into the mode of action of cytoplasmic-targeted intrabodies and the interaction between HP1β and its binding partners involved in peripheral heterochromatin organisation. - Highlights: • Intrabodies against heterochromatin protein 1 β (HP1β) inhibit its traffic to the nucleus. • Anti-HP1β intrabodies sequester HP1β in cytoplasmic aggregates. • Anti-HP1β scFv causes co-aggregation of LBR and H3–H4 histones in the cytoplasm. • Methylated histone H3 at K9 (Me9H3) is not affected by anti-HP1β scFv expression. • Anti-HP1β scFv induces altered nuclear morphology and apoptosis.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2018

Aggregation and Solubility of a Model Conjugated Donor–Acceptor Polymer

In conjugated polymers, solution-phase structure and aggregation exert a strong influence on device morphology and performance, making understanding solubility crucial for rational design. Using atomistic molecular dynamics (MD) and free-energy sampling algorithms, we examine the aggregation and solubility of the polymer PTB7, studying how side-chain structure can be modified to control aggregation. We demonstrate that free-energy sampling can be used to effectively screen polymer solubility in a variety of solvents but that solubility parameters derived from MD are not predictive. We then study the aggregation of variants of PTB7 including those with linear (octyl), branched (2-ethylhexyl), and cleaved (methyl) side chains, in a selection of explicit solvents and additives. As a result, energetic analysis demonstrates that while side chains do disrupt polymer backbone stacking, solvent exclusion is a critical factor controlling polymer solubility.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2016

Heterogeneous chain dynamics and aggregate lifetimes in precise acid-containing polyethylenes: Experiments and simulations

Melt state dynamics for a series of strictly linear polyethylenes with precisely spaced associating functional groups were investigated. The periodic pendant acrylic acid groups form hydrogen-bonded acid aggregates within the polyethylene (PE) matrix. The dynamics of these nanoscale heterogeneous morphologies were investigated from picosecond to nanosecond timescales by both quasi-elastic neutron scattering (QENS) measurements and fully atomistic molecular dynamics (MD) simulations. Two dynamic processes were observed. The faster dynamic processes which occur at the picosecond timescales are compositionally insensitive and indicative of spatially restricted local motions. The slower dynamic processes are highly composition dependent and indicate the structural relaxation of the polymer backbone. Higher acid contents, or shorter PE spacers between pendant acid groups, slow the structural relaxation timescale and increase the stretching parameter (β) of the structural relaxation. Additionally, the dynamics of specific hydrogen atom positions along the backbone correlate structural heterogeneity imposed by the associating acid groups with a mobility gradient along the polymer backbone. At time intervals (<2 ns), the mean-squared displacements for the four methylene groups closest to the acid groups are up to 10 times smaller than those of methylene groups further from the acid groups. At longer timescales acid aggregates rearrange and the chain dynamics of the slow, near-aggregate regions and the faster bridge regions converge, implying a characteristic timescale for the passage of chains between aggregates. As a result, the characterization of the nanoscale chain dynamics in these associating polymer systems both provides validation of simulation force fields and provides understanding of heterogeneous chain dynamics in associating polymers.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Beyond Local Solvation Structure: Nanometric Aggregates in Battery Electrolytes and their Effect on Electrolyte Properties

Electrolytes are an essential component of all electrochemical storage and conversion devices, such as batteries. In the history of battery development, the complex nature of electrolytes has often been a bottleneck. Fundamental knowledge of electrolyte systems encompasses elucidation of structure-property relationships of the solution species. Recently, nanometric aggregates have been observed in several classes of electrolytes, including super-concentrated, redox-flow, multivalent, polymer, and ionic liquid-based electrolytes. Compared with the well-studied local solvation structures such as contact ion pairs and solvent-separated ions, these aggregates impose unique effects on the ion distribution and transport both within bulk electrolytes and at electrode/electrolyte interfaces. This Perspective highlights the discovery of the aggregates in various battery electrolytes and their impact on electrolyte properties. We also present an outlook for future studies of this emerging field of nanometric aggregates and the need for the development of new experimental and computational tools to study their properties.

Yu, Zhou↗

DOE OSTI2014

Morphological Evolution of Nanocluster Aggregates and Single Crystals in Alkaline Zinc Electrodeposition

The morphology of Zn electrodeposits is studied on carbon-coated transmission electron microscopy grids. At low over-potentials (eta = -50 mV), the morphology develops by aggregation at two distinct length scales: similar to 5 nm diameter monocrystalline nanoclusters form similar to 50 nm diameter polycrystalline aggregates, and the aggregates form a branched network. Epitaxial (00 (0) over bar2) growth above an overpotential of vertical bar eta(c)vertical bar > 125 mV leads to the formation of hexagonal single crystals up to 2 mu m in diameter. Potentiostatic current transients were used to calculate the nucleation rate from Scharifker et al.'s model. The exp(eta) dependence of the nucleation rates indicates that atomistic nucleation theory explains the nucleation process better than Volmer-Weber theory. A kinetic model is provided using the rate equations of vapor solidification to simulate the evolution of the different morphologies. On solving these equations, we show that aggregation is attributed to cluster impingement and cluster diffusion while single-crystal formation is attributed to direct attachment.

Desai, D↗

DOE OSTI2014

Particle Restabilization in Silica/PEG/Ethanol Suspensions: How Strongly do Polymers Need To Adsorb To Stabilize Against Aggregation?

We study the effects of increasing the concentration of a low molecular weight polyethylene glycol on the stability of 44 nm diameter silica nanoparticles suspended in ethanol. Polymer concentration, c{sub p}, is increased from zero to that characterizing the polymer melt. Particle stability is accessed through measurement of the particle second-virial coefficient, B{sub -2}, performed by light scattering and ultrasmall angle X-ray scattering (USAXS). The results show that at low polymer concentration, c{sub p} < 3 wt %, B{sub -2} values are positive, indicating repulsive interactions between particles. B{sub -2} decreases at intermediate concentrations (3 wt % < c{sub p} < 50 wt %), and particles aggregates are formed. At high concentrations (50 wt % < c{sub p}) B{sub -2} increases and stabilizes at a value expected for hard spheres with a diameter near 44 nm, indicating the particles are thermodynamically stable. At intermediate polymer concentrations, rates of aggregation are determined by measuring time-dependent changes in the suspension turbidity, revealing that aggregation is slowed by the necessity of the particles diffusing over a repulsive barrier in the pair potential. The magnitude of the barrier passes through a minimum at c{sub p} {approx} 12 wt % where it has a value of {approx}12kT. These results are understood in terms of a reduction of electrostatic repulsion and van der Waals attractions with increasing c{sub p}. Depletion attractions are found to play a minor role in particle stability. A model is presented suggesting displacement of weakly adsorbed polymer leads to slow aggregation at intermediate concentration, and we conclude that a general model of depletion restabilization may involve increased strength of polymer adsorption with increasing polymer concentration.

36 MATERIALS SCIENCE↗

DOE OSTI2019

Convective Heating Leads to Self‐Aggregation by Generating Available Potential Energy

Abstract The moisture‐entrainment‐convection (MEC) feedback posits that a moist environment favors deep convection, which further moistens the atmosphere through its associated circulation and detrainment. The MEC feedback has been proposed to be crucial to spontaneous convective aggregation. Here we test this hypothesis by performing minimal cloud‐resolving simulations, without the buoyancy effect due to water vapor, evaporation of rain, or radiative and surface‐flux feedbacks. Convection can self‐aggregate in this minimal simulation, in which the MEC feedback is active. We then switch off this feedback by relaxing moisture to its horizontal mean over a time scale of 3 hr. Convection still self‐aggregates in this mechanism‐denial experiment, suggesting that the MEC feedback is not essential to self‐aggregation. We further show that convective heating coincides with positive temperature anomalies, generating available potential energy. Therefore, we propose that this convective heating‐overturning circulation feedback can lead to spontaneous development of large‐scale circulations.

Yang, Da↗

DOE OSTI2013

Iron-reducing bacteria accumulate ferric oxyhydroxide nanoparticle aggregates that may support planktonic growth

Iron-reducing bacteria (FeRB) play key roles in anaerobic metal and carbon cycling and carry out biogeochemical transformations that can be harnessed for environmental bioremediation. A subset of FeRB require direct contact with Fe(III) bearing minerals for dissimilatory growth, yet these bacteria must move between mineral particles. Further, they proliferate in planktonic consortia during biostimulation experiments. Thus, a key question is how such organisms can sustain growth under these conditions. Here we characterized planktonic microbial communities sampled from an aquifer in Rifle, Colorado, USA close to the peak of iron reduction following in situ acetate amendment. Samples were cryo-plunged on site and subsequently examined using correlated 2- and 3- dimensional cryogenic transmission electron microscopy (cryo-TEM) and scanning transmission X-ray microscopy (STXM). Most cells had their outer membranes decorated with up to 150 nm diameter aggregates composed of a few nm wide amorphous, Fe-rich nanoparticles. Fluorescent in situ hybridization of lineage-specific probes applied to rRNA of cells subsequently imaged via cryo-TEM identified Geobacter spp., a well studied group of FeRB. STXM results at the Fe L2,3 absorption edges indicate that nanoparticle aggregates contain a variable mixture of Fe(II)-Fe(III), and are generally enriched in Fe(III). Geobacter bemidjiensis cultivated anaerobically in the laboratory on acetate and hydrous ferric oxyhydroxides also accumulated mixed valence nanoparticle aggregates. In field-collected samples, FeRB with a wide variety of morphologies were associated with nano-aggregates, indicating that cell-surface Fe(III) accumulation may be a general mechanism by which FeRB can grow while in planktonic suspension.

biomineralization↗

DOE OSTI2020

The ELISA Detectability and Potency of Pegfilgrastim Decrease in Physiological Conditions: Key Roles for Aggregation and Individual Variability

PEGylated recombinant human granulocyte colony stimulating factor (pegflgrastim) is used clinically to accelerate immune reconstitution following chemotherapy and is being pursued for biosimilar development. One challenge to overcome in pegflgrastim biosimilar development is establishing pharmacokinetic (PK) similarity, which is partly due to the degree of PK variability. We herein report that commercially available G-CSF and PEG ELISA detection kits have different capacities to detect pegflgrastim aggregates that rapidly form in vitro in physiological conditions. These aggregates can be observed using SDS-PAGE, size-exclusion chromatography, dynamic light scattering, and real-time NMR analysis and are associated with decreased bioactivity as reflected by reduced drug-induced cellular proliferation and STAT3 phosphorylation. Furthermore, individual variability in the stability and detectability of pegflgrastim in human sera is also observed. Pegflgrastim levels display marked subject variability in sera from healthy donors incubated at 37°C. The stability patterns of pegflgrastim closely match the stability patterns of flgrastim, consistent with a key role for pegflgrastim’s G-CSF moiety in driving formation of inactive aggregates. Taken together, our results indicate that individual variability and ELISA specificity for inactive aggregates are key factors to consider when designing and interpreting studies involving the measurement of serum pegflgrastim concentrations.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2022

Anion chemical composition of poly(ethylene oxide)-based sulfonylimide and sulfonate lithium ionomers controls ion aggregation and conduction

Maximizing ion conduction in single-ion-conducting ionomers is essential for their application in energy-related technologies such as Li-ion batteries. Understanding the anion chemical composition impacts on ion conduction offers new perspectives to maximize ion transport, since the current approach of lowering T g has apparently reached a limit (lowest T g ~ 190 K, highest conductivity ~10 -5 –10 -4 S cm -1 ). Here, a series of random ionomers are synthesized by copolymerizing poly(ethylene glycol)methacrylate with either sulfonylimide lithium methacrylate (MTLi) or sulfonate lithium methacrylate (MSLi) using reversible addition–fragmentation chain transfer (RAFT) polymerization. Li-Ion conduction and self-diffusion coefficients (DLi+) of the ionomers are characterized with dielectric relaxation spectroscopy (DRS) and pulsed-field-gradient (PFG) NMR diffusometry, respectively. Increasing ion content decreases the Li-ion conductivity and D Li+ , as expected from the increased T g . Moreover, a considerably lower ionic conductivity and D Li+ are observed for MSLi compared to MTLi at constant ion content and T g /T. As revealed from X-ray scattering, strong ion aggregation in MSLi results in much lower conductivity and DLi+ compared with less aggregated MTLi based on the more delocalized sulfonylimide anion. These results emphasize the detrimental and molecularly specific role of ion aggregation in Li-ion conductivity, and highlight the necessity for minimizing ion aggregation via the rational choice of anion chemical composition.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2014

In situ imaging of ultra-fast loss of nanostructure in nanoparticle aggregates

The word “nanoparticle” nominally elicits a vision of an isolated sphere; however, the vast bulk of nanoparticulate material exists in an aggregated state. This can have significant implications for applications such as combustion, catalysis, and optical excitation, where particles are exposed to high temperature and rapid heating conditions. In such environments, particles become susceptible to morphological changes which can reduce surface area, often to the detriment of functionality. Here, we report on thermally-induced coalescence which can occur in aluminum nanoparticle aggregates subjected to rapid heating (10{sup 6}–10{sup 11} K/s). Using dynamic transmission electron microscopy, we observed morphological changes in nanoparticle aggregates occurring in as little as a few nanoseconds after the onset of heating. The time-resolved probes reveal that the morphological changes initiate within 15 ns and are completed in less than 50 ns. The morphological changes were found to have a threshold temperature of about 1300 ± 50 K, as determined by millisecond-scale experiments with a calibrated heating stage. The temperature distribution of aggregates during laser heating was modeled with various simulation approaches. The results indicate that, under rapid heating conditions, coalescence occurs at an intermediate temperature between the melting points of aluminum and the aluminum oxide shell, and proceeds rapidly once this threshold temperature is reached.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2014

Nature of the narrow optical band in H*-aggregates: Dozy-chaos–exciton coupling

Dozy chaos emerges as a combined effect of the collective chaotic motion of electrons and nuclei, and their chaotic electromagnetic interactions in the transient state of molecules experiencing quantum transitions. Following earlier discussions of the well-known Brönsted relations for proton-transfer reactions; the temperature-dependent electron transfer in Langmuir–Blodgett films; the shape of the optical bands of polymethine dye monomers, their dimers, and J-aggregates, this paper reports one more application of the dozy-chaos theory of molecular quantum transitions. The qualitative and quantitative explanations for shape of a narrow and blue-shifted optical absorption band in H{sup *}-aggregates is given on the basis of the dozy-chaos theory by taking into account the dozy-chaos–exciton coupling effect. It is emphasized that in the H{sup *}-aggregate chromophore (dimer of cyclic bis-thiacarbocyanines) there is a competition between two Frenkel exciton transitions through the chaotic reorganization motion of nuclear environment. As a result, the highly organized quantum transition to the upper exciton state becomes an exciton-induced source of dozy chaos for the low organized transition to the lower exciton state. This manifests itself in appearing the narrow peak and broad wing in the optical spectrum pattern of H{sup *}-aggregates. A similar enhancement in the H{sup *}-effect caused by the strengthening of the exciton coupling in H{sup *}-dimers, which could be achieved by synthesizing tertiary and quarternary thiacarbocyanine monomers, is predicted.

36 MATERIALS SCIENCE↗

DOE OSTI2015

CAMELOT: A machine learning approach for coarse-grained simulations of aggregation of block-copolymeric protein sequences

We report the development and deployment of a coarse-graining method that is well suited for computer simulations of aggregation and phase separation of protein sequences with block-copolymeric architectures. Our algorithm, named CAMELOT for Coarse-grained simulations Aided by MachinE Learning Optimization and Training, leverages information from converged all atom simulations that is used to determine a suitable resolution and parameterize the coarse-grained model. To parameterize a system-specific coarse-grained model, we use a combination of Boltzmann inversion, non-linear regression, and a Gaussian process Bayesian optimization approach. The accuracy of the coarse-grained model is demonstrated through direct comparisons to results from all atom simulations. We demonstrate the utility of our coarse-graining approach using the block-copolymeric sequence from the exon 1 encoded sequence of the huntingtin protein. This sequence comprises of 17 residues from the N-terminal end of huntingtin (N17) followed by a polyglutamine (polyQ) tract. Simulations based on the CAMELOT approach are used to show that the adsorption and unfolding of the wild type N17 and its sequence variants on the surface of polyQ tracts engender a patchy colloid like architecture that promotes the formation of linear aggregates. These results provide a plausible explanation for experimental observations, which show that N17 accelerates the formation of linear aggregates in block-copolymeric N17-polyQ sequences. The CAMELOT approach is versatile and is generalizable for simulating the aggregation and phase behavior of a range of block-copolymeric protein sequences.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2016

A mobile system for a comprehensive online-characterization of nanoparticle aggregates based on wide-angle light scattering and laser-induced incandescence

A mobile demonstrator for the comprehensive online-characterization of gas-borne nanoparticle aggregates is presented. Two optical measurement techniques are combined, both utilizing a pulsed Nd:YAG laser as light source. Aggregate size and fractal dimension are measured by Wide-Angle Light Scattering (WALS). An ellipsoidal mirror images elastically scattered light from scattering angles between 10° and 165° onto a CCD-camera chip resulting in an almost complete scattering diagram with high angular resolution. Primary particle size and volume fraction are measured by time-resolved Laser-Induced Incandescence (TiRe-LII). Here, particles are heated up to about 3000 K by the short laser pulse, the enhanced thermal radiation signal is detected with gated photomultiplier tubes. Analysis of the signal decay time and maximum LII-signal allows for the determination of primary particle diameter and volume fraction. The performance of the system is demonstrated by combined measurements on soot nanoparticle aggregates from a soot aerosol generator. Particle and aggregate sizes are varied by using different equivalence ratios of the combustion in the generator. Soot volume fraction can be adjusted by different levels of dilution with air. Online-measurements were carried out demonstrating the favorable performance of the system and the potential for industrial applications such as process control and product development. The particle properties obtained are confirmed through transmission electron microscopy analysis on representative samples.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2018

Molecular model of J-aggregated pseudoisocyanine fibers

Aggregated cyanines form ordered supramolecular structures with the potential to transport energy efficiently over long distances, a hallmark of photosynthetic light-harvesting complexes. In concentrated aqueous solution, pseudoisocyanine (PIC) spontaneously forms fibers with a chiral J-band red-shifted 1600 cm -1 from the monomeric 0–0 transition. A cryogenic transmission electron microscopy analysis of these fibers show an average fiber width of 2.89 nm, although the molecular-level structure of the aggregate is currently unknown. To determine a molecular model for these PIC fibers, the calculated spectra and dynamics using a Frenkel exciton model are compared to experiment. A chiral aggregate model in which the PIC monomers are neither parallel nor orthogonal to the long axis of the fiber is shown to replicate the experimental spectra most closely. This model can be physically realized by the sequential binding of PIC dimers and monomers to the ends of the fiber. Furthermore, these insights into the molecular aggregation model for aqueous PIC can also be applied to other similar cyanine-based supramolecular complexes with the potential for long-range energy transport, a key building block for the rational design of novel excitonic systems

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2019

Estimating PV power from aggregate power measurements within the distribution grid

The increased integration of photovoltaic (PV) systems in distribution grids reduces visibility and situational awareness for utilities because the PV systems' power production is usually not monitored by them. To address this problem, a method called Contextually Supervised Source Separation (CSSS) has been recently adapted for real-time estimation of aggregate PV active power generation from aggregate net active and reactive power measurements at a point in a radially configured distribution grid (e.g., substation). In its original version, PV disaggregation is formulated as an optimization problem that fits linear regression models for the aggregate PV active power generation and true substation active power load. This paper extends the previous work by adding regularization terms in the objective function to capture additional contextual information such as smoothness, by adding new constraints, by introducing new regressors such as ambient temperature, and by investigating the use of time-varying regressors. Furthermore, we perform extensive parametric analysis to study tuning of the objective function weighting factors in a way that maximizes performance and robustness. The proposed PV disaggregation method can be applied to networks with either a single PV system (e.g., megawatt scale) or many distributed ones (e.g., residential scale) connected downstream of the substation. Simulation studies with real field recorded data show that the enhancements of the proposed method reduce disaggregation error by 58% in winter and 35% in summer compared to previous CSSS-based work. When compared against a commonly used transposition model based approach, the reduction in disaggregation error is more pronounced (78% reduction in winter and 45% in summer). Additional simulations indicate that the proposed algorithm is also applicable for PV systems with time-varying power factors. In conclusion, overall, our results show that—with appropriate modeling and tuning—it is possible to accurately estimate the aggregated PV active power generation of a distribution feeder with minimal or no additional sensor deployment.

14 SOLAR ENERGY↗

DOE OSTI2021

Semi-grand canonical Monte Carlo simulation of the acrolein induced surface segregation and aggregation of AgPd with machine learning surrogate models

The single atom alloy of AgPd has been found to be a promising catalyst for the selective hydrogenation of acrolein. It is also known that the formation of Pd islands on the surface will greatly reduce the selectivity of the reaction. As a result, the surface segregation and aggregation of Pd on the AgPd surface under reaction conditions of selective hydrogenation of acrolein are of great interest. In this work, we lay out a workflow that can predict the surface segregation and aggregation of Pd on a FCC(111) AgPd surface with and without the presence of acrolein. We use machine learning surrogate models to predict the AgPd bulk energy, AgPd slab energy, and acrolein adsorption energy on AgPd slabs. Then, we use the semi-grand canonical Monte Carlo simulation to predict the surface segregation and aggregation under different bulk Pd concentrations. Under vacuum conditions, our method predicts that only trace amount of Pd will exist on the surface at Pd bulk concentrations less than 20%. However, with the presence of acrolein, Pd will start to aggregate as dimers on the surface at Pd bulk concentrations as low as 6.5%.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗