Film Mass Research Articles

Numerical Investigation of the Heat Transfer Characteristics and Wall Film Formation of Spray Impingement in SCR Systems

This work established a numerical model to investigate the heat transfer characteristics and wall film formation of spray impinging on the wall in the selective catalytic reduction (SCR) system. The model is developed by the Eulerian–Lagrangian approach, where the Lagrangian approach is used to represent the spray generated by a commercial non-air-assisted pressure-driven injector and the Eulerian approach is adopted to represent exhaust gas. The Stochastic Kuhnke Model is applied to spray/wall interaction. The model considers relevant processes, which include mass transfer, momentum transfer, heat transfer, droplet phase change, spray/wall interaction, and wall film formation. The numerical results compared with that of the experiment indicate that the model can accurately estimate the heat transfer characteristics of the wall surface during the spray impingement. Based on the numerical results, the causes of the spray local cooling effect and the rapid cooling effect are analyzed. The correlation between the critical transition temperature and the critical heat flux temperature for wall film formation is derived from the trends of wall temperature and heat flux. In this work, the Stochastic Kuhnke Model is applied and compared with the Kuhnke Model, which proves that it can improve the disadvantage of sudden change during the wall film formation. When the wall temperature is below the critical transition temperature, the wall film mass is sensitive to the wall temperature and increases as the wall temperature decreases.

Study on temperature-dependent growth characteristics of germanium oxide film by plasma-enhanced atomic layer deposition

Germanium oxide (GeOx) films were grown by plasma-enhanced atomic layer deposition (PE-ALD) at 70, 130, 190 and 250 °C, using tetrakis (dimethylamino)-germanium as a precursor and O2 plasma as a reactant. For GeOx film grown at 250 °C, a relatively low growth-per-cycle (GPC) of 0.55 Å/cycle and high refractive index of 1.73 was observed as compared to the GPC and refractive index for the films grown at 70, 130, and 190 °C.Meanwhile, the areal portion of the germanium monoxide (GeO) peak to germanium dioxide (GeO2) in the Ge 3d core-level spectra of X-ray photoelectron spectroscopy increased proportional to the refractive index of the film. When estimating the mean molar mass of the GeOx films from the Lorentz-Lorenz equation, low molar mass was obtained from the GeOx film grown at 250 °C indicating germanium monoxide bond formation in the film.As the PE-ALD grown GeOx films exhibited high densities of about 3.5 g/cm3 almost close to the typical density value (3.6 ∼ 3.7 g/cm3) of germanium oxide film, low water-etch rates of 5 ∼ 10 nm/s were achieved for the PE-ALD grown GeOx films, compared to the reported etch rates of 60 ∼ 100 nm/s for germanium dioxide films. In summary, PE-ALD process for growing GeOx films has the advantage of obtaining high film density with controllable water-etch rate.

Influence of Exhaust Pipe Structure on Urea-Related Deposits in Diesel Engine SCR System

To solve the problem of deposits formation in the exhaust pipe of a diesel engine SCR (selective catalytic reduction) system, the CFD (computational fluid dynamics) model of the exhaust pipe was established to research the influence of structural parameters on the wall film from the perspective of optimizing the flow field. The solid structure was simplified in the modeling without considering the flow fields inside the catalytic converter. The simulation conditions were obtained through bench tests and vehicle real road tests. The spray and temperature simulation results were verified via high-speed photographic and bench tests under three typical operating conditions. The conclusions are as follows: compared to the case with a step surface, wall film mass was reduced by 48.27~55.4% when the exhaust pipe had no step surface; compared to the case where the nozzle orifices were located 10 mm off center axis, wall film mass reduced by 2.83~6.38% when the nozzle orifices located in the center axis of exhaust pipe; compared to the case of 110 mm, wall film mass reduced by 21.3~24.72% when the exhaust pipe diameter was 100 mm. To eliminate the potential problem of deposit formation inside the catalytic converter, the nozzle should be arranged close to the engine turbine, and there should be no abrupt cross-section downstream of the exhaust pipe.

Experimental investigation of a post-combustion pool fire phenomenon due to the spray-wall interaction under DI engine-like cold-start conditions

Spray-wall interactions (SWI) have remained nowadays as an active area of research and the complex multi-physical field processes between the spray and the wall are still not well understood. In this study, a post-combustion pool fire phenomenon due to the SWI was found by optical diagnostic techniques: pool fire appeared near the stagnation point after spray combustion. The spray combustion and pool fire are not continuous. This abnormal combustion characteristic under low ambient temperature conditions (680–720 K) was investigated and the effect of ambient temperature on the macroscopic characteristics of pool fires was quantified and analyzed. The results show that the wall-attached fuel film will be re-ignited and continue to combust for a longer period after the impingement spray combustion. The appearance moment, dwell time, fire duration, and macroscopic characteristics of this post-combustion pool fire are non-monotonic as a function of the ambient temperature. When the ambient temperature is 700 K, the post-combustion pool fire appears earliest, the dwell time is the smallest, and the pool fire duration, flame length, and flame height of the pool fire are the largest. This is mainly dominated by the gas temperature around the wall-attached fuel film and fuel film mass.

Morphology and swelling of thin films of dialcohol xylan

Polysaccharides are excellent network formers and are often processed into films from water solutions. Despite being hydrophilic polysaccharides, the typical xylans liberated from wood are sparsely soluble in water. We have previously suggested that an additional piece to the solubilization puzzle is modification of the xylan backbone via oxidative cleavage of the saccharide ring. Here, we demonstrate the influence of the degree of modification, i.e., degree of oxidation (DO) on xylan solubilization and consequent film formation and stability. Oxidized and reduced wood xylans (i.e., dialcohol xylans) with the highest DO (77 %) within the series exhibited the smallest hydrodynamic diameter (dh) of 60 nm in dimethylsulfoxide (DMSO). We transferred the modified xylans into films credit to their established solubility and then quantified the film water interactions. Dialcohol xylans with intermediate DOs (42 and 63 %) did not form continuous films. The films swelled slightly when subjected to humidity. However, the film with the highest DO demonstrated a significant moisture uptake that depended on the film mass and was not observed with the other modified grades or with unmodified xylan.

Predicting steroid hormone removal in a thin activated carbon layer coupled with ultrafiltration

Ultrafiltration coupled with a thin polymer-based activated carbon (PBSAC) layer promises to tackle the challenge of estrogenic micropollutants in water. The proposed drinking water limit of 1 ng L−1 for 17β-estradiol (E2) is achievable with a feed concentration of 100 ng L−1 using a 2 mm PBSAC layer. Since actual hormone concentrations in surface water and wastewater effluents range from a few to 200 ng L−1, the prediction of layer thickness for different feed concentrations would support process design. In this work, a breakthrough curve model was formulated for a millimetric adsorbent layer, which includes the transport of E2 in the layer (convection, axial dispersion, and film mass transfer) and adsorption by the PBSAC. This model was validated on the prior experimental breakthroughs with different PBSAC sizes. Axial dispersion was found to be an important transport mechanism in a millimetric layer and its coefficient must be determined empirically, whereas traditional correlations for packed beds give inconsistent results. The validated model was finally applied to predict the required layer thickness for varied feed concentrations. A 1 mm layer packed with 80 µm PBSAC is effective up to a maximum feed E2 concentration of 50 ng L−1, whereas above a feed concentration of 200 ng L−1 (which is uncommon), a millimetric layer (≤6 mm) cannot achieve effective removal. The novel application of the existing breakthrough model for millimetric layers can assist the selection of the PBSAC or activated carbon configurations based on the actual feed micropollutant concentration for treatment.

Aligned porous Chitosan/Ti3C2 MXenes monolith as a high-performance fixed-bed separation medium toward globular albumin separation

Designing and tuning macropores into aligned structure is of considerable importance in promoting mass transfer, improving chromatographic performance and enhancing column efficiency. Herein, we have synthesized an innovative aligned porous Chitosan/Ti3C2 MXenes monolith via a facile, versatile and reproducible unidirectional “freeze-casting” method. Typically, the accumulation of Ti3C2 MXenes directs the formation of aligned structure during the unidirectional freezing process and thus aligned macropores are formed by a subsequent freeze-drying process. By various physical characterization, the distribution of aligned macropores, micropores and specific surface area are determined to be 21 μm, 2.53 nm and 103.09 m2·g−1, respectively. In addition, monolith bed permeability is calculated to be 1.94 × 10-12 m2, approximately 10 times than conventional monolith. Batch adsorptive experiments confirm that adsorptive capacities to bovine serum albumin and bovine hemoglobin are remarkably elevated on account of the high affinity of proteins onto those imbedding Ti3C2 MXenes. Meanwhile, continuous mass transfer equation describes the aligned macropores facilitate the film mass transfer factor ([kLa]f) in a separation process thus driving the global mass transfer factor ([kLa]g). It is expected that the aligned porous Chitosan/Ti3C2 MXenes monolith promises great potential for a continuous separation of proteins when a wholesale production is required.

Interfacial Adsorption and Corrosion Inhibition Behavior of Environmentally Friendly Imidazole Derivatives for Copper in the Marine Environment

Copper and copper alloys are commonly used in industry due to their excellent mechanical properties, making research on the corrosion resistance of copper of great significance. The corrosion inhibition properties of 2-imidazolidinone and allantoin for copper in 3.5 wt % NaCl were studied by weight loss and electrochemical tests. Changes in the density of the copper corrosion current and the impedance module indicated that 2-imidazolidinone and allantoin exhibited cathodic corrosion inhibitors and a valid protective effect. Meanwhile, the weight loss tests showed that the inhibition efficiency of 2-imidazolidinone and allantoin at 3 mM reached 98.94% and 97.82%, respectively. The surface physiochemical properties were qualitatively and quantitatively studied by using SEM-EDS, XPS, white light interferometry, and contact angle analysis. The interfacial adsorption behavior revealed by QCM, synchrotron radiation micro-infrared, and adsorption isotherm analysis indicated that both imidazole derivatives formed an effective and rigid physical adsorption film and obeyed the Langmuir adsorption model on copper, while both the mass and thickness of the adsorption film formed by 2-imidazolidinone were higher than those of allantoin. This study contributed to an in-depth understanding of the interfacial adsorption behavior and corrosion inhibition ability of 2-imidazolidinone and allantoin and provided guidelines for the design and development of novel heterocycles as potential corrosion inhibitors for copper in marine environments. In particular, copper was used as a corrosion inhibitor in seawater storage and transport equipment.

Machine learning-based ethylene and carbon monoxide estimation, real-time optimization, and multivariable feedback control of an experimental electrochemical reactor

Electrochemical reduction of CO2 gas is a novel CO2 utilization technique that has the potential to mitigate the global climate crisis caused by anthropogenic CO2 emissions, and enable the large-scale storage of energy generated from renewable sources in the form of carbon-based chemicals and fuels. However, due to the complexity of the electrochemical reactions, the explicit first-principles models for CO2 reduction are not available yet, and there has been a limited effort to develop process modeling, optimization and control of CO2 electrochemical reactors. To this end, a rotating cylinder electrode (RCE) reactor has been constructed at UCLA to understand the mass transfer and reaction kinetics effects separately on the productivity. In the RCE reactor, the applied potential strongly influences the reaction energetics and the electrode rotation speed affects the hydrodynamic boundary layer and modifies the film mass transfer coefficient, which involves convective and diffusive transport. The present work aims to develop a multi-input multi-output (MIMO) control scheme for the RCE reactor that integrates techniques from artificial and recurrent neural network modeling, nonlinear optimization, and process controller design. Specifically, production rates of two products from the experimental reactor, ethylene and carbon monoxide, are controlled by manipulating two inputs, applied potential and catalyst rotation speed. Process dynamics and controllability are analyzed, a feedback control strategy is designed and the controllers are tuned accordingly. The experimental electrochemical cell is employed to gather data for process modeling and implement the multivariable control system. Finally, the experimental results are presented which demonstrate excellent closed-loop performance by the control system and regulation of the outputs at three different set-points including an economically-optimal set-point.

Improved Electron Transport Properties of Zn-Rich In–Ga–Zn–O Thin-Film Transistors

Amorphous transparent oxide semiconductor InGaZnO4 (IGZO)-based thin-film transistors (TFTs) have been practically used as the backplane of flat panel displays. For future higher-definition displays, alternative active materials with a higher field effect mobility (μFE) are necessary. Although there are a few reports on InGaO3(ZnO)m with Zn-rich composition (IGZOm)-based TFTs, their electron transport properties have not been clarified. Here, we show that a Zn-rich composition enhances the electron transport properties of IGZOm-TFTs. The best TFT performance was obtained for m = 7 (μFE ∼12 cm2 V–1 s–1, subthreshold swing ∼0.1 V decade–1, and a negligibly small bias stress shift). The carrier effective mass (m*) of IGZOm films was found to be 0.16 m0, independent of the m-value. We found that μFE of IGZOm-TFT increased with the m-value for m ≤ 7, whereas it decreased for m > 7 due to the crystallization. The thermopower modulation analyses revealed that the effective channel thickness increased with m (m ≤ 7), which resulted in a longer carrier relaxation time. The present results provide an improving strategy toward new material design for next-generation TFTs with higher μFE values.

Molecular dynamics simulations of unsteady evaporation of thin liquid argon layer into a vacuum

The unsteady evaporation of liquid argon layer into a vacuum was studied based on molecular dynamics technique using the LAMMPS package. The comparison of the mass flow rate with the known kinetic theory analytical equations was carried out for several temperatures of the liquid layer. It was obtained that after short relaxation time mass flow rate ceases to depend on time for some period. The relaxation time for mass flow rate was estimated. It turned out that this time depends on the temperature of the liquid layer and decreases with increase of its temperature. The mass flow rate values predicted by molecular dynamics simulation are found to be well described by some analytical formulas from kinetic theory. The temporal dynamics of the liquid layer was investigated. The linear dependence between film thinning rate and mass flow rate values was obtained both in the quasi-steady regime and out of it. It was found that liquid interface temperature depends on liquid thickness by power law with an exponent independent of initial liquid film temperature.

Investigation of the Behaviors of Methanol Spray Impingement and Wall Wetting

Port fuel injection is an important technical route in methanol engines. To obtain a theoretical basis for injector arrangement and injection strategy development in methanol engines, an optimal experimental platform based on diffuse back-illumination and the refractive index matching method (RIM) was designed and built in this study. The experiments on the behavior of low-pressure methanol spray-wall impingement and wall film were carried out and the influence of the three boundary conditions of spray distance (Dimp), wall temperature (Twall), and injection pressure (Pinj) were analyzed comprehensively. Results showed that with the increase of Dimp, the overall shape of spray before impinging the wall changed from conical to cylindrical. The impinging spray height Hi and impinging spray width Wi increased with the decrease of Dimp and the increase of Pinj. Adhesive fuel film mass Mf increased with the increase of Dimp due to the decrease of kinetic energy during wall impact. In addition, the increase of the wall temperature Twall reduced Mf due to evaporation, but when Twall reached 423 K, Mf rebounded due to the Leidenfrost effect. The results of this study are helpful to improve the accuracy of the numerical methanol engine model.

Combined experimental and numerical study on fuel deposition characteristics of an impinging PFI spray with different impingement geometries

This paper presents a combined experimental and numerical study on the fuel deposition characteristics during the Port fuel injection (PFI) spray impingement process. The numerical models mainly consisted of a newly developed atomization model, the Senda spray impingement model, and the Bai-Gosman liquid film model. A group of measurement methods were used to hierarchically calibrate and validate the numerical models. It was found that the calibrated models were able to predict the time-resolved morphology of the impinging spray, as well as the shape, area, and thickness distribution of the deposited fuel film with a good reliability. Then the calibrated models were used to study the effects of impingement distance ( Lw) and impingement angle ( θw) on the fuel film deposition. The results showed that as Lw increases, the film area ( Af) and film mass ( mf) rise faster and reach higher final values. As θw increases, Af and mf grow slower, and their final values are hugely reduced. Increasing Lw and decreasing θw can effectively reduce the average film thickness ( hf,a). Af is mainly affected by the contact area between the spray plumes and the impinging wall, while mf is also affected by the dominant droplet-wall interaction regime.

Percolation-assisted coating of metal-organic frameworks on porous substrates

In the past two decades, significant advancements have been made toward thin film fabrication of metal-organic frameworks (MOFs) on porous solid substrates for gas separation and catalysis applications. To enhance the physical and chemical stability of the films, various top-down and bottom-up approaches have been implemented. While both approaches have some advantages, they are mostly limited due to a lack of adhesion with the substrate, cracking of the films, and non-uniform coverages. Therefore, there is a need for improvement in the coating processes for the fabrication of robust, uniform, and scalable films. Here, we develop a novel percolation-assisted coating (PAC) process that combines top-down and bottom-up approaches in a continuous-flow microfluidic device to deposit HKUST-1 on a porous substrate, yielding controlled film thicknesses and mass loading. The PAC process is optimized using a Multiphysics modeling approach to design the microfluidic reactor, which can be readily scaled up and deployed to fabricate MOF films on various porous substrates. The desired thickness in the range of 10–200 μm of the MOF film can be achieved by controlling the residence time and temperature of the reaction mixture. The synthesized film is characterized for physical adhesion using sonication, film coverage using scanning electron microscopy, and porosity using a porosimeter. The performance of synthesized films is benchmarked for the effective separation of 50 vol% CH4–H2 gas mixture with the separation factor of 4. The microfluidic device is also applicable to synthesize films of various MOFs like MOF-5, MOF-505 (also reported here), UIO-66, etc., over a wide range of porous substrates. Lastly, we propose a multi-chamber design of the microfluidic device for high-throughput screening of thin-film growth using the PAC process.

Magnetically derived fabrication of aligned porous poly(sulfonated polystyrene-co.-chitosan) monolith as a high efficient adsorbent for metal ions separation

Designing and tuning towards the porous structure of adsorbents is of great importance for promoting the adsorptive performance. Herein, a magnetic-induced copolymerization method is applied to generate an aligned porous structure in the aligned porous poly(SPS-co.-CTS) monolith. Typically, the aligned macropores primarily derives from the equilibrium of the magnetic dipolar force to the thermodynamic Brown force by tuning the applied magnetostatic field intensity to 25 mT. Due to the aligned macroporous structure, the monolith features with low back pressure, low mass transfer resistance and high adsorptive capacity. The hydrophilicity of the monolith surface is further improved by capping chitosan activated by amino onto its porous surface via the Hinsber reaction. Detail analyses are performed by a series of physical characterizations, by which exhibit the aligned macropores centering at 5.18 μm, specific surface reaching 54 m2 g−1 and large porosity. Finally, batch adsorption experiments confirm that the adorptive behaviors to Cu2+ ions and Co2+ ions submit to the Langmuir model and Pseudo-second order adsorption kinetics. Most intriguing, the film mass transfer ([kLa]f) has been stabilized due to the aligned macropores, thus facilitating the porous diffusion ([kLa]d) and improving the chromatographic performance of the monolith. All results demonstrate that the aligned porous poly(SPS-co.-CTS) monolith promises broad applications in the field of wastewater remediation.

Determination of Pore and Surface Diffusivities from Single Decay Curve in CSBR Based on Parallel Diffusion Model

A novel, simple numerical method to determine the pore and surface diffusivities in adsorbents from a single experimental concentration decay curve obtained using the batch adsorption technique was investigated in this study. The pore and surface diffusion coefficients were determined based on the conventional parallel diffusion model in its dimensionless form using a theoretical model correlation. The model assumed that the film mass transfer resistance was negligible, i.e., the condition with a large Biot number, from the single concentration decay curve. The procedure for determining the kinetic parameters was investigated, and the effectiveness of the proposed simple method was validated by comparing the parameters with those reported previously. The single decay curve of p-nitrophenol, obtained by the batch adsorption system using granular activated carbon as an adsorbent, was used for validation. The diffusivities determined by the simple method corresponded fairly well with the diffusivities reported previously.

Porous Cellulose Acetate Film-Coated Surface Acoustic Wave Sensor for Highly Sensitive Humidity Sensing

The humidity sensing performance and mechanism of surface acoustic wave (SAW) sensors with cellulose acetate (CA) films were studied. The porous microstructure and strong interaction with water molecules of CA films are favorable for its attraction to water molecules, thus greatly improving the humidity sensing performance of SAW sensors, which have been verified by scanning electron microscopy (SEM), N2 adsorption, and Raman characterizations. The SAW sensors coated with 4 wt% CA films show a sensitivity of 9.46 kHz/%RH, linear response, and good stability in the humidity range of 20%–90%, along with a short response time (21 s) and recovery time (14 s). In contrast, extremely low responses were observed in the sensing tests of the same sensors to other gases (CO, H2S, NH3, SO2, CH4, and NO). Both variations of mass and conductivity of sensing films can cause the frequency shift. The conductivity change of the CA film provides only a small part of the frequency response. Conversely, the adsorption of water molecules increases the mass of the CA film, which results in the dramatic and fast frequency response of the sensor to humidity variation.

Emulsification mechanism of persimmon pectin with promising emulsification capability and stability

The influence of processing factors and surrounding environment stress on persimmon pectin (PP) prepared emulsion was compared with commercial sugar beet and citrus pectins. The results showed that although PP-stabilized emulsion was sensitive to salt ions, it had stronger resistance against high temperature, freeze-thawing, thermal cycling, and accelerated centrifugation than commercial sugar beet and citrus pectins. To reveal its potential emulsifying mechanism, multi-techniques including triple-phase contact angle evaluation, adsorption layer characterization, and super-resolution imaging of emulsions were employed. Results showed that PP had a high triple-phase contact angle of 83°, endowing it with balanced hydrophobicity and interfacial adsorption. The polystyrene latex particles (PS) model analysis showed that PP exhibited the highest adsorption layer thickness. Moreover, the quartz crystal microbalance with dissipation monitoring (QCM-D) analysis suggested that PP formed a thicker interfacial film and higher adsorption mass and viscoelasticity. The cryogenic-scanning electron micromorphology (Cryo-SEM) revealed a “3D-network” structure around the oil droplets was formed by PP, further enhancing elastic interface film and effectively preventing the flow of the oil droplets. Overall, PP exerted excellent emulsifying capability and stability through multi-layer adsorption. The results suggested that PP exhibited a promising emulsification potential and could be developed as a novel polysaccharide emulsifier in the food industry. • The emulsion prepared by PP exhibited higher resistance against environmental stress than that of commercial pectins. • PP exerted promising emulsification properties via multi-layer adsorption on the interface. • 3D-structure around the oil droplets formed by PP effectively prevented oil droplets flow.

Nanodiamond/cellulose nanocrystals composite-based acoustic humidity sensor

This paper fabricated a high-performance nanodiamond (ND)/cellulose nanocrystal (CNC) composite-based acoustic humidity sensor. First, the effects of changes in both mass and viscosity of humidity-sensitive films on the resonance displacement, vibration modes, and impedance characteristics of the quartz crystal microbalance (QCM) were discussed using the finite element simulation software COMSOL Multiphysics. Then, the surface morphology and elemental composition of ND/CNC composites were characterized by TEM and EDS. Next, the humidity-sensing properties of ND/CNC composites, including response sensitivity, humidity hysteresis, dynamic characteristics, and stability, were tested at a relative humidity range from 11.3 % to 97.3 % RH combined with QCM transducers. In addition, the humidity-sensing performance of the QCM sensors with different ratios of composites was compared. The best ND/CNC-based QCM humidity sensors exhibited high sensitivity (54.1 Hz/%RH), low humidity hysteresis (3.2%RH), and fast response/recovery times. Then the adsorption process and sensitivity mechanism of water molecules on ND/CNC composites were analyzed using Langmuir isothermal adsorption model. Finally, the potential application of ND/CNC composite-based QCM humidity sensor was illustrated with respiration monitoring as an example.

Adsorption Dynamics of Surface-Modified Silica Nanoparticles at Solid-Liquid Interfaces.

Understanding the adsorption dynamics of nanoparticles at solid-liquid interfaces is of paramount importance to engineer nanoparticles for a variety of applications. The nanoparticle surface chemistry is significant for controlling the adsorption dynamics. This study aimed to experimentally examine the adsorption of surface-modified round-shaped silica nanoparticles (with an average diameter of 12 nm), grafted with hydrophobic (propyl chains) and/or hydrophilic (polyethylene glycol chains) agents, at an aqueous solution-silica interface with spherical soda-lime glass beads (diameter of 3 mm) being used as adsorbents. While no measurable adsorption was observed for solely hydrophobic or hydrophilic nanoparticles, a considerable level of adsorption was detected for nanoparticles comprising both hydrophobic and hydrophilic agents. Various kinetic models were employed to model the adsorption dynamics of the responsive nanoparticles. The results demonstrated that the mixed diffusion-kinetics models could predict the dynamics better than the adsorption diffusion models, indicating that the dynamics is controlled by a combination of liquid film diffusion, intra-particle diffusion, and mass action. Additionally, the adsorption of the surface-modified silica nanoparticles onto a mineral silica surface was examined using molecular dynamics simulations. The interaction energy for nanoparticles comprising both hydrophobic and hydrophilic agents was evaluated to be more favorable than that of solely hydrophobic or hydrophilic nanoparticles.