Mass Accommodation Coefficient Research Articles

Applying a Phase-Separation Parameterization in Modeling Secondary Organic Aerosol Formation from Acid-Driven Reactive Uptake of Isoprene Epoxydiols under Humid Conditions.

Secondary organic aerosol (SOA) from acid-driven reactive uptake of isoprene epoxydiols (IEPOX) contributes up to 40% of organic aerosol (OA) mass in fine particulate matter. Previous work showed that IEPOX substantially converts particulate inorganic sulfates to surface-active organosulfates (OSs). This decreases aerosol acidity and creates a viscous organic-rich shell that poses as a diffusion barrier, inhibiting additional reactive uptake of IEPOX. To account for this "self-limiting" effect, we developed a phase-separation box model to evaluate parameterizations of IEPOX reactive uptake against time-resolved chamber measurements of IEPOX-SOA tracers, including 2-methyltetrols (2-MT) and methyltetrol sulfates (MTS), at ~ 50% relative humidity. The phase-separation model was most sensitive to the mass accommodation coefficient, IEPOX diffusivity in the organic shell, and ratio of the third-order reaction rate constants forming 2-MT and MTS ( ). In particular, had to be lower than 0.1 to bring model predictions of 2-MT and MTS in closer agreement with chamber measurements; prior studies reported values larger than 0.71. The model-derived rate constants favor more particulate MTS formation due to 2-MT likely off-gassing at ambient-relevant OA loadings. Incorporating this parametrization into chemical transport models is expected to predict lower IEPOX-SOA mass and volatility due to the predominance of OSs.

On the Statistical Mechanics of Mass Accommodation at Liquid-Vapor Interfaces.

We propose a framework for describing the dynamics associated with the adsorption of small molecules to liquid-vapor interfaces using an intermediate resolution between traditional continuum theories that are bereft of molecular detail and molecular dynamics simulations that are replete with them. In particular, we develop an effective single particle equation of motion capable of describing the physical processes that determine thermal and mass accommodation probabilities. The effective equation is parametrized with quantities that vary through space away from the liquid-vapor interface. Of particular importance in describing the early time dynamics is the spatially dependent friction, for which we propose a numerical scheme to evaluate from molecular simulation. Taken together with potentials of mean force computable with importance sampling methods, we illustrate how to compute the mass accommodation coefficient and residence time distribution. Throughout, we highlight the case of ozone adsorption in aqueous solutions and its dependence on electrolyte composition.

The Significant Role of New Particle Composition and Morphology on the HNO3-Driven Growth of Particles down to Sub-10 nm.

New particle formation and growth greatly influence air quality and the global climate. Recent CERN Cosmics Leaving OUtdoor Droplets (CLOUD) chamber experiments proposed that in cold urban atmospheres with highly supersaturated HNO3 and NH3, newly formed sub-10 nm nanoparticles can grow rapidly (up to 1000 nm h-1). Here, we present direct observational evidence that in winter Beijing with persistent highly supersaturated HNO3 and NH3, nitrate contributed less than ∼14% of the 8-40 nm nanoparticle composition, and overall growth rates were only ∼0.8-5 nm h-1. To explain the observed growth rates and particulate nitrate fraction, the effective mass accommodation coefficient of HNO3 (αHNO3) on the nanoparticles in urban Beijing needs to be 2-4 orders of magnitude lower than those in the CLOUD chamber. We propose that the inefficient uptake of HNO3 on nanoparticles is mainly due to the much higher particulate organic fraction and lower relative humidity in urban Beijing. To quantitatively reproduce the observed growth, we show that an inhomogeneous "inorganic core-organic shell" nanoparticle morphology might exist for nanoparticles in Beijing. This study emphasized that growth for nanoparticles down to sub-10 nm was largely influenced by their composition, which was previously ignored and should be considered in future studies on nanoparticle growth.

A new microlayer depletion model for numerical simulation of bubble growth during nucleate boiling

In this study, a new microlayer depletion model was developed to simulate bubble growth during the nucleate boiling of water and ethanol. By improving the coupled volume-of-fluid and level set model, the macro-two-phase flow was accurately tracked, eliminating velocity jumps at the interface. The proposed model was validated against pool boiling measurements in water and ethanol at atmospheric pressure. The results demonstrated that the microlayer contributed approximately 15 and 33.17 % to the growth of water and ethanol bubbles, respectively. Under the influence of the interfacial temperature, the mass accommodation coefficient of water could vary from 0.004 to 0.027. Considering the impact of the interfacial temperature on the mass accommodation coefficient could reduce the prediction error of the evaporative thermal resistance from 17.2 to 4.67 %. Furthermore, the study revealed that the evaporative thermal resistance of the water is comparable to the microlayer conductive thermal resistance, whereas the maximum evaporative thermal resistance of ethanol is less than 5 % of the microlayer conductive thermal resistance and can be neglected.

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

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

Unexpected concentration dependence of the mass accommodation coefficient of water on aqueous triethylene glycol droplets.

The mass accommodation coefficient αM of water on aqueous triethylene glycol droplets was determined for water mole fractions in the range xmol = 0.1-0.93 and temperatures between 21 and 26 °C from modulated Mie scattering measurement on single optically-trapped droplets in combination with a kinetic multilayer model. αM reaches minimum values around 0.005 at a critical water concentration of xmol = 0.38, and increases with decreasing water content to a value of ≈0.1 for almost pure triethylene glycol droplets, essentially independent of the temperature. Above xmol = 0.38, αM first increases with increasing water content and then stabilises at a value of ≈0.1 at the lowest temperatures, while at the highest temperature its value remains around 0.005. We analysed the unexpected concentration and temperature dependence with a previously proposed two-step model for mass accommodation which provides concentration and temperature-dependent activation enthalpies and entropies. We suggest that the unexpected minimum in αM at intermediate water concentrations might arise from a more or less saturated hydrogen-bond network that forms at the droplet surface.

Kinetic multilayer models for surface chemistry in indoor environments.

Multiphase interactions and chemical reactions at indoor surfaces are of particular importance due to their impact on air quality in indoor environments with high surface to volume ratios. Kinetic multilayer models are a powerful tool to simulate various gas-surface interactions including partitioning, diffusion and multiphase chemistry of indoor compounds by treating mass transport and chemical reactions in a number of model layers in the gas and condensed phases with a flux-based approach. We have developed a series of kinetic multilayer models that have been applied to describe multiphase chemistry and interactions indoors. They include the K2-SURF model treating the reversible adsorption of volatile organic compounds on surfaces, the KM-BL model treating diffusion through an indoor surface boundary layer, the KM-FILM model treating organic film formation by multi-layer adsorption and film growth by absorption of indoor compounds, and the KM-SUB-Skin-Clothing model treating reactions of ozone with skin lipids in skin and clothing. We also developed the effective mass accommodation coefficient that can treat surface partitioning by effectively taking into account kinetic limitations of bulk diffusion. In this study we provide detailed instructions and code annotations of these models for the model user. Example sensitivity simulations that investigate the impact of input parameters are presented to help with familiarization to the codes. The user can adapt the codes as required to model experimental and indoor field campaign measurements, can use the codes to gain insights into important reactions and processes, and can extrapolate to new conditions that may not be accessible by measurements.

Effect of Fe-O ReaxFF on Liquid Iron Oxide Properties Derived from Reactive Molecular Dynamics.

As iron powder nowadays attracts research attention as a carbon-free, circular energy carrier, molecular dynamics (MD) simulations can be used to better understand the mechanisms of liquid iron oxidation at elevated temperatures. However, prudence must be practiced in the selection of a reactive force field. This work investigates the influence of currently available reactive force fields (ReaxFFs) on a number of properties of the liquid iron-oxygen (Fe-O) system derived (or resulting) from MD simulations. Liquid Fe-O systems are considered over a range of oxidation degrees ZO, which represents the molar ratio of O/(O + Fe), with 0 < ZO < 0.6 and at a constant temperature of 2000 K, which is representative of the combustion temperature of micrometric iron particles burning in air. The investigated properties include the minimum energy path, system structure, (im)miscibility, transport properties, and the mass and thermal accommodation coefficients. The properties are compared to experimental values and thermodynamic calculation results if available. Results show that there are significant differences in the properties obtained with MD using the various ReaxFF parameter sets. Based on the available experimental data and equilibrium calculation results, an improved ReaxFF is required to better capture the properties of a liquid Fe-O system.

Substantially positive contributions of new particle formation to cloud condensation nuclei under low supersaturation in China based on numerical model improvements

Abstract. New particle formation (NPF) and subsequent particle growth are important sources of condensation nuclei (CN) and cloud condensation nuclei (CCN). While many observations have shown positive contributions of NPF to CCN at low supersaturation, negative NPF contributions were often simulated in polluted environments. Using the observations in a coastal city of Qingdao, Beijing, and Gucheng in north China, we thoroughly evaluate the simulated number concentrations of CN and CCN using an NPF-explicit parameterization embedded in the WRF-Chem model. For CN, the initial simulation shows large biases of particle number concentrations at 10–40 and 40–100 nm. By adjusting the process of gas–particle partitioning, including the mass accommodation coefficient (MAC) of sulfuric acid, the phase changes in primary organic aerosol emissions, and the condensational amount of nitric acid, the improvement of the particle growth process yields substantially reduced overestimation of CN. Regarding CCN, secondary organic aerosol (SOA) formed from the oxidation of semi-volatile and intermediate-volatility organic compounds (S/IVOCs) is called SI-SOA, the yield of which is an important contributor. At default settings, the SI-SOA yield is too high without considering the differences in precursor oxidation rates. Lowering the SI-SOA yield under linear H2SO4 nucleation scheme results in much-improved CCN simulations compared to observations. On the basis of the bias-corrected model, we find substantially positive contributions of NPF to CCN at low supersaturation (∼ 0.2 %) over broad areas of China, primarily due to competing effects of increasing particle hygroscopicity, a result of reductions in SI-SOA amount, surpassing that of particle size decreases. The bias-corrected model is robustly applicable to other schemes, such as the quadratic H2SO4 nucleation scheme, in terms of CN and CCN, though the dependence of CCN on SI-SOA yield is diminished likely due to changes in particle composition. This study highlights potentially much larger NPF contributions to CCN on a regional and even global basis.

Modeling liquid–vapor phase change experiments: Cryogenic hydrogen and methane

Mass accommodation coefficients are essential inputs to kinetic models of liquid–vapor phase change, yet after nearly 100 years there remains significant discrepancy in reported values. These discrepancies have been attributed to a wall material or geometric dependency resulting in the need for an empirical correction factors. The lack of experimental results for cryogenic fluids poses a serious impediment to modeling/predicting propellant behavior for long term space missions. Using a combination of neutron imaging experiments and multi-scale modeling, mass accommodation coefficients for liquid hydrogen and methane are determined. When the local variation in thermophysical properties are accounted for, the experimentally derived accommodation coefficients for hydrogen are invariant to container size, material and evaporation rate. The discrepancy in prior measurements of the accommodation coefficient for other fluids can be alleviated by a multi-scale analysis that incorporates local variation in thermophysical properties. The values of accommodation coefficients for hydrogen and methane are consistent with generalized transition state theory. This suggests that a mass accommodation coefficient is a solely a function of the liquid–vapor density ratio, making it a fluid-independent property easily determined without the need for empirical correction factors as reported in previous investigations.

On the surface chemisorption of oxidizing fine iron particles: Insights gained from molecular dynamics simulations

Molecular dynamics (MD) simulations are performed to investigate the thermal and mass accommodation coefficients (TAC and MAC, respectively) for the combination of iron(-oxide) and air. The obtained values of TAC and MAC are then used in a point-particle Knudsen model to investigate the effect of chemisorption and the Knudsen transition regime on the combustion behavior of (fine) iron particles. The thermal accommodation for the interactions of Fe with N2 and FexOy with O2 is investigated for different surface temperatures, while the mass accommodation coefficient for iron(-oxide) with oxygen is investigated for different initial oxidation stages ZO, which represents the molar ratio of O/(O+Fe), and different surface temperatures. The MAC decreases fast from unity to 0.03 as ZO increases from 0 to 0.5 and then diminishes as ZO further increases to 0.57. By incorporating the MD-informed accommodation coefficients into the single iron particle combustion model, the oxidation beyond ZO=0.5 (from stoichiometric FeO to Fe3O4) is modeled. A new temperature evolution for single iron particles is observed compared to results obtained with previously developed continuum models. Specifically, results of the present simulations show that the oxidation process continues after the particle reaching the peak temperature, while previous models predicting that the maximum temperature was attained when the particle is oxidized to ZO=0.5. Since the rate of oxidation slows down as the MAC decreases with an increasing oxidation stage, the rate of heat loss exceeds the rate of heat release upon reaching the maximum temperature, while the particle is not yet oxidized to ZO=0.5. Finally, the effect of transition-regime heat and mass transfer on the combustion behavior of fine iron particles is investigated and discussed.

Collision-sticking rates of acid–base clusters in the gas phase determined from atomistic simulation and a novel analytical interacting hard-sphere model

Abstract. Kinetics of collision-sticking processes between vapor molecules and clusters of low-volatility compounds govern the initial steps of atmospheric new particle formation. Conventional non-interacting hard-sphere models underestimate the collision rate by neglecting long-range attractive forces, and the commonly adopted assumption that every collision leads to the formation of a stable cluster (unit mass accommodation coefficient) is questionable for small clusters, especially at elevated temperatures. Here, we present a generally applicable analytical interacting hard-sphere model for evaluating collision rates between molecules and clusters, accounting for long-range attractive forces. In the model, the collision cross section is calculated based on an effective molecule–cluster potential, derived using Hamaker's approach. Applied to collisions of sulfuric acid or dimethylamine with neutral bisulfate–dimethylammonium clusters composed of 1–32 dimers, our new model predicts collision rates 2–3 times higher than the non-interacting model for small clusters, while decaying asymptotically to the non-interacting limit as cluster size increases, in excellent agreement with a collision-rate-theory atomistic molecular dynamics simulation approach. Additionally, we calculated sticking rates and mass accommodation coefficients (MACs) using atomistic molecular dynamics collision simulations. For sulfuric acid, a MAC ≈1 is observed for collisions with all cluster sizes at temperatures between 200 and 400 K. For dimethylamine, we find that MACs decrease with increasing temperature and decreasing cluster size. At low temperatures, the MAC ≈1 assumption is generally valid, but at elevated temperatures MACs can drop below 0.2 for small clusters.

Volatility distribution of primary organic aerosol emissions from household crop waste combustion in China

Biomass-burning emissions are a significant source of primary organic aerosol (POA). Volatility is one of the most important physical properties of organic aerosol (OA). Dilution and thermodenuder (TD) measurements were used to investigate the volatility of POA from household crop waste combustion in China. Between 10% and 30% of the POA desorbed when diluted from 20:1 to 120:1, while 10%–40% of POA evaporated in the TD when heated to 150 °C. Thus, a considerable proportion of the POA emissions were volatile. A dynamic mass transfer model was applied to derived volatility distributions of POA based on TD data. A best fit volatility distributions for POA and associated mass accommodation coefficients (α), and the enthalpy of vaporization (ΔHvap) were presented. The emissions factors and volatility distribution of POA emission from household crop waste combustion in this study can be used to improve emission inventories and simulate gas-particle partitioning of organic aerosol in chemical transport models.

Effective mass accommodation for partitioning of organic compounds into surface films with different viscosities.

Indoor surfaces can act as reservoirs and reaction media influencing the concentrations and type of species that people are exposed to indoors. Mass accommodation and partitioning are impacted by the phase state and viscosity of indoor surface films. We developed the kinetic multi-layer model KM-FILM to simulate organic film formation and growth, but it is computationally expensive to couple such comprehensive models with indoor air box models. Recently, a novel effective mass accommodation coefficient (αeff) was introduced for efficient and effective treatments of gas-particle partitioning. In this study, we extended this approach to a film geometry with αeff as a function of penetration depth into the film, partitioning coefficient, bulk diffusivity, and condensed-phase reaction rate constant. Comparisons between KM-FILM and the αeff method show excellent agreement under most conditions, but with deviations before the establishment of quasi-equilibrium within the penetration depth. We found that the deposition velocity of species and overall film growth are impacted by bulk diffusivity in highly viscous films (Db ∼<10-15 cm2 s-1). Reactions that lead to non-volatile products can increase film thicknesses significantly, with the extent of film growth being dependent on the gas-phase concentration, rate coefficient, partitioning coefficient and diffusivity. Amorphous semisolid films with Db > ∼10-17-10-19 cm2 s-1 can be efficient SVOC reservoirs for compounds with higher partitioning coefficients as they can be released back to the gas phase over extended periods of time, while glassy solid films would not be able to act as reservoirs as gas-film partitioning is impeded.

Lattice Boltzmann modeling and simulation of velocity and concentration slip effects on the catalytic reaction rate of strongly nonequimolar reactions in microflows.

A lattice Boltzmann (LB) interfacial gas-solid three-dimensional model is developed for isothermal multicomponent flows with strongly nonequimolar catalytic reactions, further accounting for the presence of velocity slips and concentration jumps. The model includes diffusion coefficients of all reactive species in the calculation of the catalytic reaction rates as well as an updated velocity at the reactive boundary node. Lattice Boltzmann simulations are performed in a catalytic channel-flow geometry under a wide range of Knudsen (Kn) and surface Damköhler (Da_{s}) numbers. Comparisons with simulations from a computational fluid dynamics (CFD) Navier-Stokes solver show good agreement in the continuum regime (Kn<0.01) in terms of flow velocity and reactive species distributions, while comparisons with direct simulation Monte Carlo results from the literature attest to the model's applicability in capturing the correct slip velocity at Kn as high as 0.1, even with a significantly reduced number of grid points (N=10) in the cross-flow direction. Theoretical and numerical results demonstrate that the term Da_{s}×Kn×A_{2} (where A_{2} is a function of the mass accommodation coefficient) determines the significance of the concentration jump on the catalytic reaction rate. The developed model is applicable for many catalytic microflow systems with complex geometries (such as reactors with porous networks) and large velocity/concentration slips (such as catalytic microthrusters for space applications).

Mass Accommodation of Water on Ice at Environmentally Relevant Temperatures: Insights from Fast Scanning Calorimetry.

Using a conceptually simple, quasi-adiabatic, fast scanning calorimetry technique, we have investigated the sublimation kinetics of ice films with thicknesses ranging from 14 to 400 nm at environmentally relevant temperatures, between 223 and 268 K. The technique enables accurate determination of ice sublimation rates into vacuum under the conditions of free molecular flow during rapid yet quasistatic heating. The measured sublimation fluxes yield the vapor pressure of the ice samples, which is indistinguishable from that derived from experiments under near-equilibrium conditions. Thus, in agreement with the microscopic reversibility principle, we conclude that the mass accommodation coefficient of water by ice is unity and temperature-independent in the temperature range of the studies. We discuss these findings in the context of current computational and theoretical research into the chemistry and physics of aqueous interfaces.

Molecular dynamics simulation of the evaporation of liquid sodium film in the presence of non-condensable gas

Understanding the evaporation of the thin liquid sodium film is important for deeply studying the heat transfer inside sodium heat pipe. In the present work, molecular dynamics is employed to investigate the evaporation of the thin liquid sodium film. The simulation system is a cuboid and consists of an upper gold wall and a bottom one. The sodium fluid exists between the walls. For studying the Non-Condensable Gas’s (NCG) effect on the evaporation, the Ar is added into the evaporation system. Based on the startup and normal operation of the sodium heat pipe, eight different cases are studied. The equilibrium simulation is achieved by setting the same temperature of the solid walls. The Mass Accommodation Coefficients (MACs) of eight cases are acquired. By setting the walls at different temperatures, the non-equilibrium is built. The evolution of the evaporating liquid film is observed. The net evaporation flux (Jnet), the heat transfer coefficient (h) at the liquid–gas interface are obtained. It is found that the NCG’s effects on the Jnet are achieved through its influence on the MAC. When the variation of the MAC is above 27%, NCG’s effects on the Jnet are more obvious. In 600–700 K, 840–1020 K, the NCG suppresses the evaporation heat transfer and the maximum decrement is 150–200 kW∙m−2∙K−1. Whereas in 690–810 K, the NCG has an enhancement effect and the growing magnitude is 15–40 kW∙m−2∙K−1. This study could provide the mechanism supplement and extension for the macroscopic investigation of the sodium heat pipe.

Molecular dynamics study of liquid sodium film evaporation and condensation by Lennard-Jones potential

Deeply understanding the phase change of thin liquid sodium film inside wick pore is very important for further studying high-temperature sodium heat pipe's heat transfer. For the first time, the evaporation and condensation of thin liquid sodium film are investigated by the Lennard-Jones potential of molecular dynamics. Based on the startup and normal operation of the sodium heat pipe, three different cases are simulated. First, the equilibrium is achieved and the Mass Accommodation Coefficients of the three cases are 0.3886, 0.2119, 0.2615 respectively. Secondly, the non-equilibrium is built. The change of liquid film thickness, the number of gas atoms, the net evaporation flux (Jnet), the heat transfer coefficient (h) at the liquid-gas interface are acquired. Results indicate that the magnitude of the Jnet and the h increase with the basic equilibrium temperature. In 520–600 K (the startup of the heat pipe), the h has approached 5–6 W m−2 K−1 while liquid film thickness is in 11–13 nm. The fact shows that during the initial startup of the sodium heat pipe, the thermal resistance at the liquid-gas interface can't be negligible. This work is the complement and extension for macroscopic investigation of heat transfer inside sodium heat pipe. It can provide a reference for further numerical simulation and optimal design of the sodium heat pipe in the future.

Humidity Dependence of the Condensational Growth of α-Pinene Secondary Organic Aerosol Particles.

The influence of relative humidity (RH) on the condensational growth of organic aerosol particles remains incompletely understood. Herein, the RH dependence was investigated via a series of experiments for α-pinene ozonolysis in a continuously mixed flow chamber in which recurring cycles of particle growth occurred every 7 to 8 h at a given RH. In 5 h, the mean increase in the particle mode diameter was 15 nm at 0% RH and 110 nm at 75% RH. The corresponding particle growth coefficients, representing a combination of the thermodynamic driving force and the kinetic resistance to mass transfer, increased from 0.35 to 2.3 nm2 s-1. The chemical composition, characterized by O:C and H:C atomic ratios of 0.52 and 1.48, respectively, and determined by mass spectrometry, did not depend on RH. The Model for Simulating Aerosol Interactions and Chemistry (MOSAIC) was applied to reproduce the observed size- and RH-dependent particle growth by optimizing the diffusivities Db within the particles of the condensing molecules. The Db values increased from 5 α-1 × 10-16 at 0% RH to 2 α-1 × 10-12 cm-2 s-1 at 75% RH for mass accommodation coefficients α of 0.1 to 1.0, highlighting the importance of particle-phase properties in modeling the growth of atmospheric aerosol particles.

Estimation of secondary organic aerosol viscosity from explicit modeling of gas-phase oxidation of isoprene and &amp;lt;i&amp;gt;α&amp;lt;/i&amp;gt;-pinene

Abstract. Secondary organic aerosols (SOA) are major components of atmospheric fine particulate matter, affecting climate and air quality. Mounting evidence exists that SOA can adopt glassy and viscous semisolid states, impacting formation and partitioning of SOA. In this study, we apply the GECKO-A (Generator of Explicit Chemistry and Kinetics of Organics in the Atmosphere) model to conduct explicit chemical modeling of isoprene photooxidation and α-pinene ozonolysis and their subsequent SOA formation. The detailed gas-phase chemical schemes from GECKO-A are implemented into a box model and coupled to our recently developed glass transition temperature parameterizations, allowing us to predict SOA viscosity. The effects of chemical composition, relative humidity, mass loadings and mass accommodation on particle viscosity are investigated in comparison with measurements of SOA viscosity. The simulated viscosity of isoprene SOA agrees well with viscosity measurements as a function of relative humidity, while the model underestimates viscosity of α-pinene SOA by a few orders of magnitude. This difference may be due to missing processes in the model, including autoxidation and particle-phase reactions, leading to the formation of high-molar-mass compounds that would increase particle viscosity. Additional simulations imply that kinetic limitations of bulk diffusion and reduction in mass accommodation coefficient may play a role in enhancing particle viscosity by suppressing condensation of semi-volatile compounds. The developed model is a useful tool for analysis and investigation of the interplay among gas-phase reactions, particle chemical composition and SOA phase state.