The use of Monte Carlo simulation to evaluate the optical properties of polyester fabric treated with titanium dioxide nanopigments

The current study utilises Monte Carlo simulation and Mie scattering theory to estimate the reflectance spectra of fabric coated with titanium dioxide nanopigments of various diameters and concentrations. Image processing was carried out and experimental data were gathered to evaluate the performance of Monte Carlo simulation. The distribution and location of the nanopigments on the surface of fabric were determined using the Monte Carlo method. Reflection of the fabric was calculated based on Monte Carlo simulation with the partitive mixing method and Mie theory. According to the experimental and simulation results, the reflectance of coated samples was increased by increasing the concentration and number of titanium dioxide nanoparticles. There was a good match between the results obtained by Monte Carlo simulation and the experimental results. For coated samples (dTiO₂: 500 nm), the root mean square error between measured and predicted reflectance by the Monte Carlo and partitive mixing method and by Monte Carlo and Mie theory was 0.022 and 0.0078, respectively. The results indicate that the performance of the Monte Carlo and Mie method was better than that of the Monte Carlo and partitive mixing method. According to t-test analysis, there was no statistically significant difference between the experimental data and Monte Carlo simulation.     

Modelling of acoustic agglomeration processes using the direct simulation Monte Carlo method

The direct simulation Monte Carlo (DSMC) method is applied to simulate acoustic agglomeration in travelling sound waves; orthokinetic and hydrodynamic mechanisms are considered as well as Brownian coagulation. The method is based on the constant-volume Monte Carlo approach combined with a modified full-conditioning algorithm of Gillespie, and is proved accurate by simulating only Brownian coagulation. Using the DSMC method, the validities of the classic Mednikov orthokinetic kernel, the König hydrodynamic kernel and the Song's orthokinetic and hydrodynamic models are examined by simulating acoustic agglomeration with only individual kernels. The predictions obtained by applying simple additive combinations of Song's orthokinetic model with the König equation and Song's hydrodynamic model are validated against experimental data in the literature. It has been found that the individual Song's models and the two combinations yield fairly good agreement with the measurements in some experimental cases, but all have limitations in covering a wide range of experimental conditions. This suggests that the present modelling needs further improvement to correctly describe the coupled contributions of two or more mechanisms.     

Computer synthesis of char and its characterization

A mimetic method based on Monte Carlo simulation is proposed to generate a molecular model of char. This char model consists of crystalline and amorphous phases, which are heated and cooled during the simulation of the carbonization process. Resultant char shows irregular shape and interconnected pores whose properties depend on the percentage of non-organized carbon and the carbonization temperature. These chars were characterized with Monte Carlo integration techniques to obtain the pore size distribution, pore volume, solid density and surface area. These were then compared with the experimental data of two chars, longan seed derived char and coconut shell derived char. The results show that the molecular model captures the trend of the properties with carbonization temperature for both experimental chars.     

Characterisation of carbon nanotube films deposited by electrophoretic deposition

Electrophoretic deposition (EPD) was shown to be a convenient method to fabricate uniform coatings of carbon nanotubes (CNTs) with desired thickness and excellent macroscopic homogeneity. The CNT deposition kinetics are controlled by the applied electric field and deposition time which, in turn, prove to be linearly correlated with the deposition yield and thickness. The CNT films were characterised by using a range of techniques including high resolution scanning electron microscopy, nanoindentation and atomic force microscopy. Nanoindentation results revealed differences in the local microstructure of CNT deposits leading to variations of Young’s modulus and hardness, which were ascribed to differences in the packing density of CNTs, as observed also by AFM. A mathematical model for the kinetic of EPD of CNTs based on Hamaker’s law was proposed and the predictions of the model were shown to be in good agreement with experimental results.     

Methylene carbon resonance spectra of epimerized isotactic polystyrene

Summary The methylene carbon resonance patterns of partially epimerized isotactic polystyrenes were measured and interpreted in terms of tetrad and hexad stereosequence distributions that were calculated by Monte Carlo simulation of the epimerization process. Empirical rules were developed for assigning hexad resonances. Calculated spectra based on these assignments and on the Monte Carlo results were in reasonably good agreement with experimental spectra. The resonances of mmtype methine carbons were noted to occur about 0.2 ppm downfield from other methine carbon resonances.     

Grand canonical Monte Carlo simulation of adsorption of nitrogen and oxygen in realistic nanoporous carbon models

Adsorption of nitrogen and oxygen in nanoporous carbons (NPC) is simulated using grand canonical Monte Carlo simulations, where the Steele potential (developed for gas interactions with graphite) is used to represent gas–carbon interactions. NPC models used for the adsorption simulations are developed using an isothermal‐isobaric (constant NpT) ensemble Monte Carlo algorithm whereby an initial polymer chain is evolved through a series of atomic displacement and bond rearrangement steps into the final carbon structure. These constant NpT carbon models are representative of real NPCs in terms of local structure and chemical composition. Predictions of nitrogen and oxygen sorption from our model NPCs show good agreement with experimental data. The isosteric heats of adsorption of both adsorbates lie within the range of experimental values for NPCs. Furthermore, the adsorption isotherms of the two gases showsemi‐quantitative match with experimental adsorption isotherms. © 2010 American Institute of Chemical Engineers AIChE J, 2011     

分子模拟二氧化碳在狭缝炭微孔中的吸附

Both the grand canonical Monte Carlo and molecular dynamics simulation methods are used to investigate the adsorption and diffusion of carbon dioxide confined in a 1.86 nm slit carbon pore at 4 temperatures from subcritical (120 K) to supercritical (313 K) conditions. Layering transition, capillary condensation and adsorption hysteresis are found at 120 K. The microstructure of carbon dioxide fluid in the slit carbon pore is analyzed. The diffusion coefficients of carbon dioxide parallel to the slit wall are significantly larger than those normal to the slit wall.     

Coupled‐single‐particle and Monte Carlo model for propylene polymerization

A coupled‐single‐particle and Monte Carlo model was used to simulate propylene polymerization. To describe the effects of intraparticle transfer resistance on the polymerization kinetics, the polymeric multilayer model (PMLM) was applied. The reaction in each layer of the PMLM was described with the Monte Carlo method. The PMLM was solved together with the Monte Carlo model. Therefore, the model included the factors of the mass‐ and heat‐transfer resistance as well as the stochastic collision nature of the polymerization catalyzed with single‐site‐type/multiple‐site‐type catalysts. The model presented results such as the polymerization dynamics, the physical diffusion effect, and the polymer molecular weight and its distribution. The simulation data were compared with the experimental/actual data and the simulation results from the uniform Monte Carlo model. The results showed that the model was more accurate and offered deeper insight into propylene polymerization within such a microscopic reaction–diffusion system. © 2010 Wiley Periodicals, Inc. J Appl Polym Sci, 2011     

Determination of pore size distribution and adsorption of methane and CCl4 on activated carbon by molecular simulation

A combined method of grand canonical Monte Carlo (GCMC) simulation and statistics integral equation (SIE) for the determination of pore size distribution (PSD) is developed based on the experimental adsorption data of methane on activated carbon at ambient temperature, T=299 K. In the GCMC simulation, methane is modeled as a Lennord-Jones spherical molecule, and the activated carbon pore is described as slit-shaped with the PSD. The well-known Steele’s 10-4-3 potential is used to represent the interaction between the fluid molecule and the solid wall. Covering the range of pore sizes of the activated carbon, a series of adsorption isotherms of methane in several uniform pores were obtained from GCMC. In order to improve the agreement between the experimental data and simulation results, the PSD is calculated by means of an adaptable procedure of deconvolution of the SIE method. Based on the simulated results, we use the activated carbon with the PSD as the prototype of adsorbent to investigate adsorption. The adsorption isotherms of methane and CCl₄ at 299 K in the activated carbon with the PSD are obtained. The adsorption amount of CCl₄ reaches 20 mmol/g at ambient temperature and pressure. The results indicate that the combined method of GCMC and SIE proposed here is a powerful technique for calculating the PSD of activated carbons and predicting adsorption on activated carbons.     

Electrical percolation of silicone rubber filled by carbon black and carbon nanotubes researched by the Monte Carlo simulation

Electrical percolation of carbon black (CB) and carbon nanotubes (CNTs) filled into silicone rubber (SR) is analyzed by the three-dimensional (3D) Monte Carlo simulation. First, the 3D models and simulation parameters of CB and CNTs are researched to narrow the deviation between simulation and experimental results of CB/SR and CNTs/SR. The degree of agglomeration is the most important parameter in simulation for CB. The 3D model of CNTs is the most important factor in simulation for CNTs. Then, the 3D Monte Carlo simulation for CB/CNTs/SR is developed based on the optimized 3D models and parameters of CB and CNTs. The results yielded by the simulation with optimized parameters are similar to the experiments and synergistic conductive effect of two hybrid fillers in nanocomposites exists. This work has demonstrated that the quantification of the electrical percolation of two hybrid fillers in nanocomposites by Monte Carlo simulation is feasible. © 2019 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2019 , 136, 48222.     

Orientation-dependent coarse-grained potentials derived by statistical analysis of molecular structural databases

We present results obtained for anisotropic potentials for protein simulations extracted from the continually growing databases of protein structures. This work is based on the assumption that the detailed information on molecular conformations can be used to derive statistical (a.k.a. ‘knowledge-based’) potentials that can describe on a coarse-grained level the side chain-side chain interactions in peptides and proteins. The complexity of inter-residue interactions is reflected in a high degree of orientational anisotropy for the twenty amino acids. By including in this coarse-grained interaction model the possibility of quantifying the backbone-backbone and backbone-side chain interactions, important improvements are obtained in characterizing the native protein states. Results obtained from tests that involve the identification of native-like conformations from large sets of decoy structures are presented. The method for deriving orientation-dependent statistical potentials is also applied to obtain water-water interactions. Monte Carlo simulations using the new coarse-grained water model show that the locations of the minima and maxima of the oxygen-oxygen radial distribution function correspond well with experimental measurements.     

Phenol adsorption on porous and non-porous carbons

Phenol physisorption on a series of porous and non-porous amorphous carbons was studied at 298 K. Grand Canonical Monte Carlo computer simulations were performed to simulate phenol adsorption from the gas phase. Phenol is adsorbed in a solid-like state within the pores and there is no well-developed multilayer regime. The ‘t’ plot method was adapted to phenol adsorption and the results obtained are in agreement with the model solids employed. The simulated adsorption isotherms were compared with experimental results obtained for adsorption from aqueous solutions of phenol. BET surface areas were calculated. Other characteristics of the adsorption system analyzed were: adsorption energy distribution functions, density profiles, distribution of molecules according to gas-solid energy, and local isotherms.     

Use of molecular simulation for evaluating adsorption equilibrium of inhalation anaesthetic agents on metal–organic frameworks

Metal–organic frameworks (MOFs) were studied as alternatives to zeolites and activated carbon for adsorptive removal of wasted inhalation anaesthetic agents (IAA). Monte Carlo simulation was used to predict equilibrium adsorption isotherms of IAA on selected MOFs. Rather than generic forcefields (FFs), the all-atom FF parameters published by Arcario were used for IAA modelling. Continuous fractional component Monte Carlo (CFCMC) proved crucial for speedy simulation of large molecules. We found that allocating 70% probability to the CFlambdaSwap move gave optimum fits between simulation and experiment. The simulations provided us with an insight into the adsorption mechanisms of IAA in these structures. Heats of adsorption, Brauner-Emmet-Teller (BET) surface area, and total pore volume were deduced to be the crucial parameters for low, medium, and high range of relative pressures in the isotherm. Therefore, the chromium atoms in MIL-101-Cr are better adsorbers of IAA than MIL-100-Al at lower pressures despite the similarities in terms of the type of linkers and topology. Our simulation results corroborated the earlier published studies on the self-association behaviour of sevoflurane molecules based on the experimental isotherms reported for MOF-177-Zn. Finally, the high polarity of IAA is thought to explain good low-pressure simulation/experiment data agreement for the MOFs possessing coordinatively unsaturated sites (CUS) despite using generic DREIDING FF for the framework atoms. Our in-house parsing code helped realize that the grand-canonical Monte-Carlo simulation speed is not the same for all pressure points but decreases for higher pressure points. This can be explained by increased density of the adsorbates making successful trial moves less probable.     

Monte Carlo Prediction of Non-Newtonian Viscous Sintering: Experimental Validation for the Two-Glass-Cylinder System

From the Monte Carlo methodology based on a non-discrete potential and developed to model capillary-driven mass transport, a relation between the Monte Carlo step and the physical time has been defined as a function of the viscosity coefficient. The experimental kinetics of the shortening of a unique glass cylinder and the sintering of two-glass cylinders at 950°C then have been compared with the numerically obtained results. The original result indicates that the active sintering mechanism for a glass under the given sintering conditions is not Newtonian viscous flow alone, a finding that corresponds perfectly well with the Monte Carlo simulation.     

臭氧氧化法再生活性炭的研究

研究了利用臭氧氧化法再生吸附了对硝基苯酚的活性炭。实验结果表明，臭氧氧化法对活性炭有着较好的再生能力，但活性炭的吸附饱和程度对其再生效率有着重要的影响。当活性炭的吸附量比较小时，臭氧氧化法对其有着很好的再生效率；而当其吸附饱和程度较高时，臭氧对其的吸附能力几乎无法再生。臭氧对活性炭的再生效率与活性炭的干燥与否无关。臭氧氧化再生活性炭有一个较佳的处理时间，在本实验条件下只需10min即可，延长处理时间不会提高活性炭的吸附能力。     

Polyhedral carbon nanofoams with minimum surface area partitions produced using silica nanofoams as templates

Polyhedral silica nanofoam (PNF-SiO₂) analogues of dry soap froths with minimal surface area were used as templates for making polyhedral carbon nanofoams (PNF-C). Furfuryl alcohol or triblock copolymers were used as carbon sources. The volume of carbon precursor relative to the internal pore volume of PNF-SiO₂’s was systematically varied between 50% and 100% in order to investigate the effect of filling fraction on internal structure of the corresponding PNF-C’s. Transmission electron microscopy, small-angle X-ray scattering and nitrogen physisorption were used to characterize the samples. To aid the interpretation of the experimental data, a model for X-ray scattering from spherical shells was used to approximate scattering from the polyhedral foam cells. PNF-C’s cast from the PNF-SiO₂’s, displayed the characteristic Plateau borders of minimal surface area foams defining interconnected, slit-like pore systems at all filling fractions. At relatively high filling fractions, inverse foam structures were obtained with the slit-like pores systems interpenetrating aggregated, close-packed, relatively low density polyhedral carbon nanoparticles co-joined by carbon struts. At relatively low filling fractions, polyhedral carbon nanofoams with relatively thin, fused double-wall structures and interconnected polyhedral pore systems were obtained.     

Monte Carlo simulation of microstructure evolution in biphasic-systems

Over the past few decades, a variety of models have been proposed in order to investigate the grain growth kinetics and the development of crystallographic textures in polycrystalline materials. In particular, a full understanding of the microstructure evolution is a key issue for ceramic systems, since their mechanical or thermal behaviour is intimately related to their microstructure. Moreover, the development of appropriate simulative tools is crucial to reproduce, control and finally optimize the solid-state sintering process of ceramics. Monte Carlo simulations are particularly attractive because of their ability to reproduce the statistical behaviour of atoms and grain boundaries with time. However, Monte Carlo simulations applied to two-phase materials, such as many ceramic systems, result complex because both grain growth and diffusion processes should be taken into account. Here the Monte Carlo Potts model, which is widely used to investigate the crystallization kinetics for monophasic systems, is modified and extended to biphasic ones. The proposed model maps the microstructure onto a discrete lattice. Each lattice element contains a number representing its phase and its crystallographic orientation. The grain formation and growth are simulated by appropriate switching and reorientation attempts involving the lattice elements. The effect of temperature is also discussed.     

乙烯分子在狭缝炭孔内的毛细相变和自扩散

The grand canonical Monte Carlo (GCMC), the canonical Monte Carlo by using equal probability perturbation, and the molecular dynamics (MD) methods were used to study the capillary phase-transition (capillary condensation and evaporation) and self-diffusion for a simple Lennard-Jones model of ethylene confined in slit carbon pores of 2.109 nm at temperatures between 141.26 K and 201.80 K. The critical point of capillary phase-transition was extrapolated by the critical power law and the law of rectilinear diameter from the capillary phase-transition data in the near critical region. The effects of temperature and fluid density on the parallel self-diffusion coefficients of ethylene molecules confined in the slit carbon pores were examined. The results showed that the parallel selfdiffusion coefficients in the capillary phase transition area strongly depended on the fluids local densities in the slit carbon pores.     

Sulfonyl PIM-1: A diverse separation membrane with dilation resistance

A sulfone modified variant (soPIM-1) of the first polymer of intrinsic microporosity has been studied through molecular simulations to analyze its applicability for adsorption-based separations of diverse nonpolar, quadrupolar, and dipolar adsorbate species. Single component gas phase adsorption isotherms of each adsorbate are provided. The adsorptive properties of soPIM-1 are reported from the application of two methods: (a) traditional grand canonical Monte Carlo (GCMC) simulations and (b) a combination of Monte Carlo and molecular dynamics (GCMC/MD) techniques, which accounts for sorption-induced polymer dynamics. The calculated isosteric heats of adsorption are compared to those from the parent PIM-1 structure and reveals increased CO2 affinity with relatively no change in hydrocarbon affinity. Moreover, to quantify soPIM-1's resistance to dilation the evolution of the microporous structure across the adsorption isotherm loading pressures has been evaluated. Relatedly, nonequilibrium MD simulations have been utilized to determine that soPIM-1 is approximately twice as stiff as PIM-1.     

Comparison of textile dyeing effluent adsorption on commercial activated carbon and activated carbon prepared from olive stone by ZnCl2 activation

Adsorption of Remazol Red B on activated carbon prepared from olive stone and commercial activated carbon from aqueous solutions was compared. Different activating agent (ZnCl₂) amounts and adsorbent particle size were studied to optimize adsorbent surface area. The adsorptive property of commercial activated carbon and activated carbon prepared from olive stone were investigated in terms of adsorbent dose, temperature, equilibrium time and pH. Then the obtained results were compared for all parameters, According to the results, the equilibrium time, optimum pH, adsorbent dosage were found 60 min, pH < 3–4 and 1.0 g/50 ml respectively. Lower adsorption capacity for RRB on activated carbon prepared from olive stone was found. The kinetic data for both adsorbents supports pseudo-second order model (r² > 0.99) and intra-particle model (r² > 0.95) but the first order kinetic model did not adequately fit to the experimental values (r² < 0.76). The equilibrium adsorption data were interpreted using Langmuir and Freundlich models. The adsorption of Remazol Red B was better represented by the Langmuir equation. In addition, the thermodynamic parameters, standard free energy (ΔG°), standard enthalpy (ΔH°), standard entropy (ΔS°) of the adsorption process were calculated for both adsorbents. To reveal the adsorptive characteristics of the produced active carbon, surface area measurements were carried out and structural analysis was performed using SEM-EDS.