Heterogeneous Kinetics Research Articles

Mechanism of DNA origami folding elucidated by mesoscopic simulations

Many experimental and computational efforts have sought to understand DNA origami folding, but the time and length scales of this process pose significant challenges. Here, we present a mesoscopic model that uses a switchable force field to capture the behavior of single- and double-stranded DNA motifs and transitions between them, allowing us to simulate the folding of DNA origami up to several kilobases in size. Brownian dynamics simulations of small structures reveal a hierarchical folding process involving zipping into a partially folded precursor followed by crystallization into the final structure. We elucidate the effects of various design choices on folding order and kinetics. Larger structures are found to exhibit heterogeneous staple incorporation kinetics and frequent trapping in metastable states, as opposed to more accessible structures which exhibit first-order kinetics and virtually defect-free folding. This model opens an avenue to better understand and design DNA nanostructures for improved yield and folding performance.

Magnetic resonance insights into the heterogeneous, fractal-like kinetics of chemically recyclable polymers.

Moving toward a circular plastics economy is a vital aspect of global resource management. Chemical recycling of plastics ensures that high-value monomers can be recovered from depolymerized plastic waste, thus enabling circular manufacturing. However, to increase chemical recycling throughput in materials recovery facilities, the present understanding of polymer transport, diffusion, swelling, and heterogeneous deconstruction kinetics must be systematized to allow industrial-scale process design, spanning molecular to macroscopic regimes. To develop a framework for designing depolymerization processes, we examined acidolysis of circular polydiketoenamine elastomers. We used magnetic resonance to monitor spatially resolved observables in situ and then evaluated these data with a fractal method that treats nonlinear depolymerization kinetics. This approach delineated the roles played by network architecture and reaction medium on depolymerization outcomes, yielding parameters that facilitate comparisons between bulk processes. These streamlined methods to investigate polymer hydrolysis kinetics portend a general strategy for implementing chemical recycling on an industrial scale.

Chemical Vapor Deposition of Elemental Crystallogen Thin Films

A consolidation of the fundamentals of elemental crystallogen chemical vapor deposition (CVD) is a necessity in view of the extensive evidence accumulated over the last few decades. An in-depth understanding of deposition mechanisms via hydrides asks for a discerning understanding of molecular hydrogen dissociative adsorption, precursor thermal decomposition, and CVD growth rates. With those, a groundbreaking paradigm shift comes to light. GR activation energy E(GR) fingerprints the surface energy. SE ≈ 2 × E(GR)/(a×a), where SE is surface energy, E(GR) activation energy, a lattice parameter. Hydride precursor thermal decomposition consistency with the corresponding solid growth kinetics is demonstrated. Heterogeneous TD kinetics captures a solid deposition and not a gas phase molecular reaction. Thermodynamic equilibrium is achieved during the heterogeneous thermal decomposition of silicon precursors. The popular split between mass-transfer and kinetic regimes is not supported by evidence. Three mechanisms are apparent. The first is controlled by a Si–H bond dissociation energy. The second is controlled by an H–H bond dissociation energy. The last is controlled by a Si–Si bond dissociation energy as lattice sites are sealed off with Si–H bonds.

Single-cell herpes simplex virus type 1 infection of neurons using drop-based microfluidics reveals heterogeneous replication kinetics.

Single-cell analyses of viral infections reveal heterogeneity that is not detected by traditional population-level studies. This study applies drop-based microfluidics to investigate the dynamics of herpes simplex virus type 1 (HSV-1) infection of neurons at the single-cell level. We used micrometer-scale Matrigel beads, termed microgels, to culture individual murine superior cervical ganglia (SCG) neurons or epithelial cells. Microgel-cultured cells are encapsulated in individual media-in-oil droplets with a dual-fluorescent reporter HSV-1, enabling real-time observation of viral gene expression and replication. Infection within drops revealed that the kinetics of initial viral gene expression and replication were dependent on the inoculating dose. Notably, increasing inoculating doses led to earlier onset of viral gene expression and more frequent productive viral replication. These observations provide crucial insights into the complexity of HSV-1 infection in neurons and emphasize the importance of studying single-cell outcomes of viral infection. These techniques for cell culture and infection in drops provide a foundation for future virology and neurobiology investigations.

Energy-efficient and eco-friendly continuous production of 5-CMF in a UV-ultrasound irradiated catalytic packed bed reactor: heterogeneous kinetics, reactor simulation and LCA analysis

An energy-efficient heterogeneous catalytic (Smopex-101 and TiO2) continuous flow packed bed reactor employing synergistic effects of UV-ultrasound (US) irradiations for the environmentally sustainable synthesis of high purity 5-CMF.

ON THE EFFECT OF OXYGEN ON PLASMA CHEMICAL KINETICS IN CF4 + O2 AND C4F8 + O2 GAS MIXTURES

In this work, we performed the comparative study of electro-physical plasma parameters, densities of active species and fluorine atom kinetics in CF4 + O2 and C4F8 + O2 gas mixtures with variable initial compositions at constant gas pressure and input power. The combination of plasma diagnostics by Langmuir probes and plasma modeling confirmed known features of plasma properties in individual fluorocarbon gases as well as allowed one to figure out key chemical processes determining plasma parameters in the presence of oxygen. It was shown that an increase in O2 content with a proportional decrease in the fraction of any fluorocarbon component a) causes relatively weak changes in electrons- and ions-related plasma parameters; b) results in more drastic (compared with the dilution effect) decrease in densities of fluorocarbon radicals due to their oxidation into CFxO, FO and COx compounds; and c) sufficiently influences both formation and decay kinetics of fluorine atoms. The non-monotonic (with a maximum at ~ 40-50% O2) change in the F atom density in the CF4 + O2 plasma repeats behavior of their formation rate after the contribution of processes involving CFxO и FO species. The monotonic increase (with a constancy region up to ~ 40-50% O2) in the F atom density in the C4F8 + O2 plasma contradicts with the change in their formation rate, but results from decreasing decay frequency in gas-phase atom-molecular processes. The predictive analysis of heterogeneous process kinetics was carried out using model-yielded data on fluxes of plasma active species. It was found that a) the addition of oxygen always lowers the plasma polymerizing ability; and b) the C4F8 + O2 plasma keeps the higher polymerizing ability at any feed gas composition.

Revealing the heterogeneous catalytic kinetics of PtRu nanocatalysts at the single particle level.

Comparison of the structural features and catalytic performance of bimetallic nanocatalysts will help to develop a unified understanding of structure-reaction relationships. The single-molecule fluorescence technique was utilized to reveal the differences in catalytic kinetics among PtRu bimetallic nanocatalysts and Pt and Ru monometallic nanocatalysts at the single particle level. The results show that bimetallic nanocatalysts have higher apparent rate constants and desorption rate constants relative to monometallic nanocatalysts, which leads to their higher catalytic activity. At the single particle level, bimetallic nanocatalysts have a wider distribution of apparent rate constants, suggesting that bimetallic nanocatalysts have higher activity heterogeneity relative to monometallic nanocatalysts. By investigating the relationship between the reaction rate and the rate of dynamic activity fluctuations, it was found that spontaneous surface restructuring and reaction-induced surface restructuring of nanoparticles occurred. The surface of bimetallic nanoparticles restructured faster, which made the bimetallic nanocatalysts more active. These findings provide new insights into the design of highly active bimetallic nanocatalysts.

The technical innovation of integrating the gold mesh sampling method into FTIR spectroscopy, along with its application in the domain of transportation-related pollution studies, signifies a noteworthy advancement in analytical capabilities

Recently, Fourier transform infrared micro-spectroscopy (FTIR) has played a crucial role in the study of heterogeneous reactions in atmospheric chemistry. This includes research on aerosol hygroscopicity, nucleation kinetics, chemical composition analysis of aerosols, and heterogeneous chemical reactions on aerosol particle surfaces. This paper presents a novel approach that introduces a gold mesh during the sampling process, enabling the true spectrum of liquid water to be measured in transmission mode, thereby addressing spectral distortion issues at 3400 cm-1. Additionally, common inorganic components of atmospheric pollution were measured, providing a feasible method for using FTIR spectroscopy to address atmospheric pollution issues. Finally, the introduction of the gold mesh sampling method was employed to measure the heterogeneous chemical kinetics of road dust surface during traffic pollution processes, offering a viable solution for using FTIR spectroscopy to address atmospheric pollution concerns.

Exergy-efficient sustainable production of diesel additive in infrared energized continuous flow rotating real reactor: Optimization, heterogeneous kinetics, and life cycle analyses

An exploratory expedited synthesis of a diesel additive viz., glycerol monooleate (GMO) was investigated for the first time in a novel energy-efficient infrared-energized continuous flow rotating catalytic fixed bed real reactor (IR-RFBR). Under statistically derived optimum condition maximum 98 ± 0.5 % per pass GMO selectivity was obtained. Using kinetic data from a rotating batch reactor under equivalent conditions, an inclusive non-catalytic and heterogeneous-catalytic kinetic model (R2=0.99) was developed. The IR-RFBR’s performance was evaluated using the derived kinetic model and accounting for axial dispersion (Pećlet Number: 70.15).Comparative exergy and exergo-economic analyses were performed on rotating and non-rotating IR-fixed bed reactors. In terms of lower product exergy cost (4.69 $/kJ), the IR-RFBR outperformed its non-rotating counterpart (11.85$/kJ) due to a 22 % higher GMO yield at reduced residence time (3.2 min). Furthermore, IR-RFBR manifested greater exergoeconomic efficiency (91 %) than conventionally heated RFBR (CRFBR, 69 %, 7.67 $/kJ). Life cycle analyses for IR-RFBR confirmed significant reductions in environmental impact categories such as global warming, fossil depletion, and human toxicity potentials by ∼ 88 %, ∼84.3 %, and ∼ 83 %, respectively, when compared to IR-non-rotating and CRFBR. Thus, the developed process for glycerol based diesel additive synthesis ensures more glycerol utilization in a sustainable and economic pathway.

Heterogeneous Electron Transfer with Redox Active Insulating Solid

For more than a century, electron transfer kinetics at electrode/electrolyte interface has been studied for dissolved redox active species at conductors (heterogeneous) or amongst dissolved redox species (homogeneous). However, a third major case is almost unexplored: dissolved redox species exchanging charge with redox active insulators. The electron transfer with redox active insulators such as Lithium peroxide (Li2O2), Lithium sulfide (Li2S), Sulfur (S8), Lithium carbonate (Li2CO3) are salient feature and central difficulty of next generation ‘beyond intercalation’ batteries such as metal-air (O2), metal-CO2 and metal-sulfur (Li-S) batteries.Redox mediation is the key process in electrochemistry with insulators. Mediators shuttle charge between the electron-conducting electrode and the surface of the insulating storage material to drive the discharge or charge reaction by reducing or oxidizing the surface of the redox active insulator. Mediation is now widely accepted to be key to high efficiency, rate capability, and lifetime. It may on the one hand involve external mediators that are added as an electrolyte additive and which have been studied in a wide variety for metal-O2 cells and a few examples for metal-sulfur. On the other hand, there is inherent mediation, where soluble intermediates act as mediators, such as lithium polysulfides in lithium-sulfur batteries. However, surprisingly little attention has been devoted to quantitatively assessing heterogeneous reaction kinetics between mediator and storage material. Work so far clearly shows that the kinetics of this electron transfer step is overall rate limiting and decisive to understand and to control reaction mechanisms towards improving energy efficiency, rate capability, capacity, and cycle life, which underscores the urgency to measure them and to identify governing factors.Here we systematically assess heterogeneous electron transfer at redox active insulators and identify governing factors. Particular systems we present to investigate are twofold. First, mediated kinetics of (su)peroxide oxidation. Our previous work has strikingly discovered decreasing electron transfer rate as the driving force (mediator redox potential) increases beyond a certain value, which represents a first example of Marcus inverted-region behaviour for heterogeneous reactions1. We are leveraging the predictive value of this finding regarding possibilities to impact maximum kinetics and the occurrence of a separate kinetic parabola for singlet oxygen evolution. Second, mediated kinetics of S8 reduction and Li2S oxidation2. Major tools to assess kinetics include following species concentration over time using UV-Vis-NIR spectroscopy and Scanning Electrochemical Microscope (SECM). Doing so requires deconvoluting spectra of mixtures of mediator oxidation/reduction states even if pure substance spectra cannot be obtained. Particularly, obtaining kinetics in S chemistry requires assessing dynamic equilibria of multiple species, for which we develop chemo-metrics tools. The results afford detailed insights into kinetics, thermodynamics, and reaction mechanisms, allowing them to influence in an informed way.References K. Petit, E. Mourad, C. Prehal, C. Leypold, A. Windischbacher, D. Mijailovic, C. Slugovc, S. M Borisov, E. Zojer, S. Brutti, O. Fontaine, S. A. Freunberger, Nature chemistry, 13, (2021)465–471 (https://doi.org/10.1038/s41557-021-00643-z)Cao, X. Shen, A. Wang, F. Yu, Y. Wu, S. Shi, S. A. Freunberger, Y. Chen, Nature Catalysis, 5, (2022) 193–201 (https://doi.org/10.1038/s41929-022-00752-z)

Advancements in the integration and understanding of the Sestak–Berggren generalized conversion function for heterogeneous kinetics

Advancements in the integration and understanding of the Sestak–Berggren generalized conversion function for heterogeneous kinetics

Heterogeneous catalysts, reaction kinetics, and reactor designs for methanol production from carbon dioxide: A critical review

AbstractThe process of preparing methanol from carbon dioxide is one of the ways to solve the environmental problems caused by greenhouse gases, the problem of fossil energy depletion, and the problem of fuel exhaust emissions. However, after decades of development, the process of preparing methanol from carbon dioxide is still unable to achieve large‐scale industrialization. This critical review sharply points out the problems and obstacles that need to be solved urgently on the industrialization road of carbon dioxide methanol preparation process and summarizes its progress. The problems faced by the methanol production industry from carbon dioxide are first the thermodynamic constraints, second the lower reaction rate and conversion effect, and finally the energy loss. In order to solve these problems, this paper first introduces the active sites, structural effects, and dynamic changes of copper‐based catalysts, as well as the unique reaction mechanism and doping modification of indium‐based catalysts. Zinc and zirconium promoters and some metal oxide supports can form unique interactions with active components to improve the catalytic performance of the catalyst. Next, various kinetic models and applications of methanol production from carbon dioxide are summarized, which is an important bridge linking laboratory and industrialization; the advantages and disadvantages of fixed bed reactor and paddle reactor were compared. Finally, the full text is summarized and prospected.

Kinetic Investigation of the Oxidative Thermal Decomposition of Levonorgestrel

In this study, we have focused on studying the heterogenous degradation kinetics regarding the decomposition of the emergency contraceptive agent levonorgestrel (LNG), which is a second-generation synthetic progestogen that is the active component of the racemic mixture of norgestrel. The degradation processes of the active pharmaceutical ingredient (API) were compared with the ones obtained from a model system containing the API along with the excipients that are found in a commercialized pharmaceutical formulation in a mass ratio of 1:1 (LNGMIX), in order to observe if the excipients have a stabilizing or destabilizing effect on the degradation of this progestogen. To achieve this, the following investigational methods were used: FTIR (Fourier transform infrared) spectroscopy and thermal analysis (TG/DTG/DSC analysis). For the kinetic analysis, the data obtained from two main decomposition processes observed on the DTG curves were used and processed with a preliminary method, namely ASTM E698, and two isoconversional methods: Friedman and Flynn–Wall–Ozawa. The isoconversional study revealed that the decomposition mechanisms of both LNG and LNGMIX are complex, and the excipients have a stabilizing effect on the decomposition of the API in tablet.

Pencil Graphite Electrocatalytic Sensors Modified by Pyrene Coated Reduced Graphene Oxide Decorated with Molybdenum Disulfide Nanoroses for Hydrazine and 4-Nitrophenol Detection in Real Water Samples.

Novel nanostructured platforms based on Pencil Graphite Electrodes (PGEs), modified with pyrene carboxylic acid (PCA) functionalized Reduced Graphene Oxide (rGO), and then decorated by chronoamperometry electrodeposition of MoS2 nanoroses (NRs) (MoS2NRs/PCA-rGO/PGEs) were manufactured for the electrocatalytic detection of hydrazine (N2H4) and 4-nitrophenol, pollutants highly hazardous for environment and human health. The surface morphology and chemistry of the MoS2NRs/PCA-rGO/PGEs were characterized by scanning electron microscopy (SEM), Raman, and X-ray photoelectron spectroscopy (XPS), assessing the coating of the PCA-rGO/PGEs by dense multilayers of NRs. N2H4 and 4-nitrophenol have been monitored by Differential Pulse Voltammetry (DPV), and the MoS2NRs/PCA-rGO/PGEs electroanalytical properties have been compared to the PGEs, as neat and modified by PCA-rGO. The MoS2NRs/PCA-rGO/PGEs demonstrated a higher electrochemical and electrocatalytic activity, due to their high surface area and conductivity, and very fast heterogeneous electron transfer kinetics at the interphase with the electrolyte. LODs lower than the U.S. EPA recommended concentration values in drinking water, namely 9.3 nM and 13.3 nM, were estimated for N2H4 and 4-nitrophenol, respectively and the MoS2NRs/PCA-rGO/PGEs showed good repeatability, reproducibility, storage stability, and selectivity. The effectiveness of the nanoplatforms for monitoring N2H4 and 4-nitrophenol in tap, river, and wastewater was addressed.

Direct determination of paraquat herbicide by square-wave voltammetry by two-step transfer mechanism at heterogeneous boron-doped carbon nanowall electrodes

Boron-doped carbon nanowalls (B:CNW) versus boron-doped diamond (BDD) materials were investigated for the effective electrochemical detection of highly toxic herbicide paraquat (PQ). Depending on the surface morphology and functional groups of BDD and B:CNWs, the electrochemical absorption and detection of the target analyte PQ revealed different detection mechanisms. The surface absorption mechanism was mainly observed for BDD, while for B:CNWs, both surficial and edge absorption were observed due to the sharp edges of carbon nanowalls. This effectually drives the high heterogenous electron transfer kinetics at absorption sites. Detection of PQ was carried out in phosphate buffer solution with an optimized pH of 10 and parameters of the square-wave voltammetry. Comparative studies show higher voltammetric current peak heights for B:CNWs (∼90.5 μA) than BDD (∼7.5 μA) at a much lower PQ concentration of 4 μM. B:CNWs show a higher sensitivity of 11 μA/μM/cm2 than BDD of 2.23 μA/μM/cm2, hence BDD shows a LOD of 1.8 μM, whereas B:CNWs have a much lower LOD of 0.47 μM. Density functional theory calculations (DFT) show a higher propensity of the B:CNW models toward electrocatalytic reduction of the PQ. Moreover, the proposed two-step detection mechanism is strongly supported by the distribution of the PQ electrostatic potential in different oxidation states in conjunction with the slab surfaces. The higher the sensitivity, the lower the LOD, and the excellent performance of B:CNWs in the detection of PQ in real water samples also suggests its potential for use in the environmental monitoring and assessment of emerging pollutants.

Internal feedback in the cortical perception–action loop enables fast and accurate behavior

Animals move smoothly and reliably in unpredictable environments. Models of sensorimotor control, drawing on control theory, have assumed that sensory information from the environment leads to actions, which then act back on the environment, creating a single, unidirectional perception-action loop. However, the sensorimotor loop contains internal delays in sensory and motor pathways, which can lead to unstable control. We show here that these delays can be compensated by internal feedback signals that flow backward, from motor toward sensory areas. This internal feedback is ubiquitous in neural sensorimotor systems, and we show how internal feedback compensates internal delays. This is accomplished by filtering out self-generated and other predictable changes so that unpredicted, actionable information can be rapidly transmitted toward action by the fastest components, effectively compressing the sensory input to more efficiently use feedforward pathways: Tracts of fast, giant neurons necessarily convey less accurate signals than tracts with many smaller neurons, but they are crucial for fast and accurate behavior. We use a mathematically tractable control model to show that internal feedback has an indispensable role in achieving state estimation, localization of function (how different parts of the cortex control different parts of the body), and attention, all of which are crucial for effective sensorimotor control. This control model can explain anatomical, physiological, and behavioral observations, including motor signals in the visual cortex, heterogeneous kinetics of sensory receptors, and the presence of giant cells in the cortex of humans as well as internal feedback patterns and unexplained heterogeneity in neural systems.

Phase Behavior and Viscosity in Biomass Burning Organic Aerosol and Climatic Impacts.

Smoke particles generated by burning biomass consist mainly of organic aerosol termed biomass burning organic aerosol (BBOA). BBOA influences the climate by scattering and absorbing solar radiation or acting as nuclei for cloud formation. The viscosity and the phase behavior (i.e., the number and type of phases present in a particle) are properties of BBOA that are expected to impact several climate-relevant processes but remain highly uncertain. We studied the phase behavior of BBOA using fluorescence microscopy and showed that BBOA particles comprise two organic phases (a hydrophobic and a hydrophilic phase) across a wide range of atmospheric relative humidity (RH). We determined the viscosity of the two phases at room temperature using a photobleaching method and showed that the two phases possess different RH-dependent viscosities. The viscosity of the hydrophobic phase is largely independent of the RH from 0 to 95%. We use the Vogel-Fulcher-Tamman equation to extrapolate our results to colder and warmer temperatures, and based on the extrapolation, the hydrophobic phase is predicted to be glassy (viscosity >1012 Pa s) for temperatures less than 230 K and RHs below 95%, with possible implications for heterogeneous reaction kinetics and cloud formation in the atmosphere. Using a kinetic multilayer model (KM-GAP), we investigated the effect of two phases on the atmospheric lifetime of brown carbon within BBOA, which is a climate-warming agent. We showed that the presence of two phases can increase the lifetime of brown carbon in the planetary boundary layer and polar regions compared to previous modeling studies. Hence, the presence of two phases can lead to an increase in the predicted warming effect of BBOA on the climate.

Front propagation in ultrastable glasses is dynamically heterogeneous.

Upon heating, ultrastable glassy films transform into liquids via a propagating equilibration front, resembling the heterogeneous melting of crystals. A microscopic understanding of this robust phenomenology is, however, lacking because experimental resolution is limited. We simulate the heterogeneous transformation kinetics of ultrastable configurations prepared using the swap Monte Carlo algorithm, thus allowing a direct comparison with experiments. We resolve the liquid-glass interface both in space and in time as well as the underlying particle motion responsible for its propagation. We perform a detailed statistical analysis of the interface geometry and kinetics over a broad range of temperatures. We show that the dynamic heterogeneity of the bulk liquid is passed on to the front that propagates heterogeneously in space and intermittently in time. This observation allows us to relate the averaged front velocity to the equilibrium diffusion coefficient of the liquid. We suggest that an experimental characterization of the interface geometry during the heterogeneous devitrification of ultrastable glassy films could provide direct experimental access to the long-sought characteristic length scale of dynamic heterogeneity in bulk supercooled liquids.

Boron-doped {113}, {115} and {118}-oriented single-crystal diamond electrodes: Effect of surface pre-treatment

In this study, the effect of vicinal crystal orientation ({113}, {115}, and {118}), boron doping level, and surface termination induced by various pre-treatments on electrical and electrochemical properties of single crystal boron-doped diamond (SC-BDD) electrodes was carefully investigated. van de Pauw measurements confirmed Hall concentration to increase with increasing vicinal angle, {118} < {115} < {113}. As-deposited H-terminated surfaces were converted to predominantly O-terminated surfaces (confirmed by X-ray photoelectron spectroscopy) using hot acid, ozone and anodic pre-treatments, or by spontaneous oxidation in air. This conversion was recognized by inhibited heterogeneous electron transfer kinetics of inner-sphere redox markers ([Fe(CN)6]3−/4− and dopamine), by an increase in double layer capacitance and charge transfer resistance values. The most pronounced surface oxidation was recognized for electrodes with the lowest boron content as a result of blocked boron atoms by oxygen functionalities and loss of superficial hydrogen on the surface. Reverse conversion from oxidized to H-terminated surfaces using cathodic pre-treatment led mainly to restoration of electrochemical parameters. Moreover, spontaneous oxidation of electrode surfaces in ambient atmosphere was confirmed, with the fastest being within the first five days. The results show the key role of boron content, and hence the crystal orientation and superficial hydrogen in affecting conductivity and performance of SC-BDD electrodes, which is demonstrated by changes in heterogenous electron transfer kinetics of surface sensitive redox systems.

Kinetic network models to elucidate aggregation dynamics of aggregation‐induced emission systems

AbstractAggregation‐induced emission (AIE) is a phenomenon where a molecule that is weakly or non‐luminescent in a diluted solution becomes highly emissive when aggregated. AIE luminogens (AIEgens) hold promise in diverse applications like bioimaging, chemical sensing, and optoelectronics. Investigation in AIE luminescence is also critical for understanding aggregation kinetics as the aggregation process is an essential component of AIE emission. Experimental investigation of AIEgen aggregation is challenging due to the fast timescale of the aggregation and the amorphous aggregate structures. Computer simulations such as molecular dynamics (MD) simulation provide a valuable approach to complement experiments with atomic‐level knowledge to study the fast dynamics of aggregation processes. However, individual simulations still struggle to systematically elucidate heterogeneous kinetics of the formation of amorphous AIEgen aggregates. Kinetic network models (KNMs), constructed from an ensemble of MD simulations, hold great potential in addressing this challenge. In these models, dynamic processes are modeled as a series of Markovian transitions occurring among metastable conformational states at discrete time intervals. In this perspective article, we first review previous studies to characterize the AIEgen aggregation kinetics and their limitations. We then introduce KNMs as a promising approach to elucidate the complex kinetics of aggregations to address these limitations. More importantly, we discuss our perspective on linking the output of KNMs to experimental observations of time‐resolved AIE luminescence. We expect that this approach can validate the computational predictions and provide great insights into the aggregation kinetics for AIEgen aggregates. These insights will facilitate the rational design of improved AIEgens in their applications in biology and materials sciences.