Hydrocarbon Molecules Research Articles

Quantification of molecular aromaticity as a predictive factor of astrophysical significance

Context. This study reports the index of aromaticity calculated by numerical integration of the magnetically-induced current density for cyclic hydrocarbon molecules both known to exist in astrophysical media as well as those proposed to exist. Aims. This study promotes the ring current strength (RCS) value for quantifying aromaticity as a means of predicting astrophysical detectability. Methods. Density functional theory (DFT) calculations at the B3LYP/aug-cc-pVTZ level provide optimized structures and the wave-functions needed to provide the RCS values for the molecules analyzed. Results. The known interstellar molecules examined c-C3H2, c-(O)C3H2, c-C3HC2H, o-benzyne, benzonitrile, 1-cyano and 2-cyanonaphthalene all have RCS values of 9.9 nA T−1 (nanoampere per Tesla) or above. The known antiaromatic species have RCS values of less than 0.0 nA T−1 as expected. Several proposed interstellar molecules likely will not persist if they form due to low RCS values including c-(C)C3H2. Other species such as p-benzyne and c-HCNN+ have high RCS values of 19.9 nAT−1 and 14.4nAT−1, respectively. Conclusions. Cyclic hydrocarbons previously observed in astrophysical media have high RCS values. Those with low or negative RCS values have yet to be observed implying that such a metric can indicate astrophysical significance.

Continuous Homogeneous Catalytic Oxidation of C-H Bonds by Metal-Free Carbon Dots with a Poly(ascorbic acid) Structure.

The activation of the C-H bond, a necessary step to get high-value-added compounds, is one of the most important issues in modern catalysis. Combining the advantages of both homogeneous and heterogeneous catalysis, a certain continuous homogeneous process should be one of the ideal routes for the catalytic activation of C-H bonds. Here, through machine learning (ML), we predicted and fabricated metal-free carbon dot (C-Dot) homogeneous catalysts for C-H bond oxidation. These C-Dots have an ascorbic acid unit based polymer-like structure with a polymerization degree in the range of 3-10. With C-Dots as the catalyst, three groups (aliphatic, aromatic, and cycloalkanes) of 10 hydrocarbon molecules were tested, proving its generality for the catalytic oxidation of the C-H bond. A typical example of cyclohexane that was selectively oxidized to adipic acid (AA) by using a circulation and phase-transfer process demonstrates its critical advantages, such as the continuous and large-scaled producing ability of the homogeneous catalysis process. The one-pass conversion efficiency of cyclohexane to AA reaches 77.49% with selectivity up to 84.24% in 4 h. The yield of 16.32% per hour is about 4 times over that of modern technology. Theoretical calculations suggested that the O2 activation on C-Dots plays a crucial role in determining the reaction rate of the entire catalytic oxidation process of cyclohexane.

Performance of SI Engine under the Effect of Magnetic Field by using CNG, Petrol and Ethanol

Abstract: The invention resides within the field of treatment of hydrocarbon fuels in liquid or gaseous form, to extend the fuelburning efficiency, by exposing the fuel in containment vessels or conduits to a shaped uniform field of force with a relentless directional flux. Hydrocarbon fuels have long branched geometric chains of carbon atoms which tend to fold over onto themselves and on adjoining molecules because of inter molecular electromagnetic attraction existing between like molecules or atoms. It is vital to grasp that in a very fluid that's subjected to an external field the electron excitation (magnetic moment) occurring, affects molecular orientation. because the axis of the electrons become aligned with the external magnetic flux, the momentum of the molecule not averages intent on zero, as within the normal case in molecules not possessing permanent dipole moments. This accommodation is attributed to the very fact that on the molecular level, a spinning electron subjected to an accurate amount of electromagnetic energy will captivate that energy and "spinflip" into an aligned state. When a magnetism is applied, the instant as seen by the electron excitation, causes the molecule to tend to align with the direction of the field of force. The momentum of the molecule not averages dead set zero because the axis of the electrons aligns with the external magnetic flux, because it does in molecules without permanent dipole moments. The fluctuating dipole moments under the influence of the external flux acquire a net attraction, which produces a stronger bonding with an oxygen ion. As a result of the complex fuel, molecules tend to uncluster, straighten and produce higher combustion efficiencies. the rise in combustion efficiency is because of the unfolding of the hydrocarbon molecules which produce an increased extent for more complete oxidation of the fuel. The unfolding of the fuel molecules is that the major effect of the dipole being off from its neutral state by the applied field of force. Increased combustion yields increased fuel efficiency, with lower hydrocarbon emissions from hydrocarbon-based fuelburning apparatus. However, certain problems remain to be overcome, like whether to focus the force field con or directional alignment, determine flux strength, select appropriate magnetic materials and determine mounting arrangements for the best efficiency. The effect is to stop scaling from occurring on the inner walls of the conduit from the liquid flowing there through by forcing the molecules which might attach themselves to the inner walls of the conduit toward the middle of the conduit. Keywords: The magnetic effect, Combustion, Emissions, paramagnetic, diamagnetic, aligns & orientation, efficiency

Graphene nanoribbons initiated from molecularly derived seeds

Semiconducting graphene nanoribbons are promising materials for nanoelectronics but are held back by synthesis challenges. Here we report that molecular-scale carbon seeds can be exploited to initiate the chemical vapor deposition (CVD) synthesis of graphene to generate one-dimensional graphene nanoribbons narrower than 5 nm when coupled with growth phenomena that selectively extend seeds along a single direction. This concept is demonstrated by subliming graphene-like polycyclic aromatic hydrocarbon molecules onto a Ge(001) catalyst surface and then anisotropically evolving size-controlled nanoribbons from the seeds along leftlangle 110rightrangle of Ge(001) via CH4 CVD. Armchair nanoribbons with mean normalized standard deviation as small as 11% (3 times smaller than nanoribbons nucleated without seeds), aspect ratio as large as 30, and width as narrow as 2.6 nm (tunable via CH4 exposure time) are realized. Two populations of nanoribbons are compared in field-effect transistors (FETs), with off-current differing by 150 times because of the nanoribbons’ different widths.

Obtaining of gaseous hydrogen and silver nanoparticles by decomposition of hydrocarbons in ultrasonically stimulated low-temperature plasma

In this work, experimental studies of the process of obtaining hydrogen and silver nanoparticles using intense ultrasonic cavitation affecting a plasma discharge in liquid hydrocarbons were carried out.It was shown that ultrasonic action above the cavitation threshold intensifies heat and mass transfer processes in the treated medium, and in combination with an electric discharge, which contributes to the appearance of an ionized state of matter (plasma), such action is capable of decomposing complex hydrocarbon molecules to an atomic state with subsequent recombination and formation simple molecules.Experiments on the production of hydrogen and nanoparticles were carried out on a special installation for the implementation of an acoustoplasmic discharge in a liquid. The installation includes an ultrasonic generator, a piezoceramic transducer, a plasma discharge power source, a reaction chamber, and discharge electrodes.The results of the analysis of gaseous reaction products by gas chromatography show that during the acoustoplasmic decomposition of hydrocarbons, the formation of almost pure hydrogen (90–95%); the composition of the released gas also includes pairs of initial hydrocarbons.Simultaneously with the production of a hydrogen-containing gas, the decomposition of hydrocarbons in a plasma discharge under the action of ultrasonic cavitation results in the formation of silver nanoparticles. The synthesized nanoparticles were isolated and studied using the method of transmission electron microscopy to determine the shape and size of the nanoparticles.The study of the nanoparticles by electron microscopy showed that during the synthesis, particles are obtained, mainly spherical in shape. The size of the synthesized nanoparticles is 30–40 nm. It was also shown by electron microscopy that, upon aggregation, the particles do not become larger in size, but form compound associates. It is also important to note that the advantage of this method for the synthesis of nanoparticles is their activated surface, which has a high reactivity as a result of exposure to intense ultrasound.The resulting nanoparticles and their agglomerates can also be used as functional materials, fillers, and components of composite materials.

How constraint programming can help chemists to generate Benzenoid structures and assess the local Aromaticity of Benzenoids

Benzenoids are a subfamily of hydrocarbons (molecules that are only made of hydrogen and carbon atoms) whose carbon atoms form hexagons. These molecules are widely studied in theoretical chemistry and have a lot of concrete applications. Then, there is a lot of problems relative to this subject, like the enumeration of all its Kekulé structures (i.e. all valid configurations of double bonds). In this article, we focus our attention on two issues: the generation of benzenoid structures and the assessment of the local aromaticity. On the one hand, generating benzenoids that have certain structural and/or chemical properties (e.g. having a given number of hexagons or a particular structure from a graph viewpoint) is an interesting and important problem. It constitutes a preliminary step for studying their chemical properties. In this paper, we show that modeling this problem in Choco Solver and just letting its search engine generate the solutions is a fast enough and very flexible approach. It can allow to generate many different kinds of benzenoids with predefined structural properties by posting new constraints, saving the efforts of developing bespoke algorithmic methods for each kind of benzenoids. On the other hand, we want to assess the local aromaticity of a given benzenoid. This is a central issue in theoretical chemistry since aromaticity cannot be measured. Nowadays, computing aromaticity requires quantum chemistry calculations that are too expensive to be used on medium to large-sized molecules. In this article, we describe how constraint programming can be useful in order to assess the aromaticity of benzenoids. Moreover, we show that our method is much faster than the reference one, namely NICS.

Defining the temperature of an isolated molecule.

The microcanonical temperature of an isolated molecule is derived in terms of Boltzmann and Gibbs volume entropies within the quantum harmonic vibrational and equivalent degenerated model approximations. The effects of the entropy functional choice and various approximations are examined. The difference between Boltzmann and Gibbs volume temperatures is negligible for molecules bigger than ten atoms. However, it is significant for smaller systems, opening a way to probe them experimentally. A simple, analytical expression of the temperature as a function of the vibrational energy is provided, allowing predictions with a ±3% margin of error compared to the exact harmonic estimate. The microcanonical temperature is discussed and exemplified with polycyclic aromatic hydrocarbon molecules and other molecules of astrophysical interest.

Native Ligand Carbonization Renders Common Platinum Nanoparticles Highly Durable for Electrocatalytic Oxygen Reduction: Annealing Temperature Matters.

Current protocols for synthesizing monodisperse platinum (Pt) nanoparticles typically involve the use of hydrocarbon molecules as surface-capping ligands. Using Pt nanoparticles as catalysts for the oxygen reduction reaction (ORR), however, these ligands must be removed to expose surface sites. Here, highly durable ORR catalysts are realized without ligand removal; instead, the native ligands are converted into ultrathin, conformal graphitic shells by simple thermal annealing. Strikingly, the annealing temperature is a critical factor dictating the ORR performance of Pt catalysts. Pt nanoparticles treated at 500°C show a very poor ORR activity, whereas those annealed at 700°C become highly active along with exceptional stability. In-depth characterization reveals that thermal treatment from 500 to 700°C gradually opens up the porosity in carbon shells through graphitization. Importantly, such graphitic-shell-coated Pt catalysts exhibit a superior ORR stability, largely retaining the activity after 20 000 cycles in a membrane electrode assembly. Moreover, this ligand carbonization strategy can be extended to modify commercial Pt/C catalysts with substantially enhanced stability. This work demonstrates the feasibility of boosting the ORR performance of common Pt nanoparticles by harnessing the native surface ligands, offering a robust approach of designing highly durable catalysts for proton-exchange-membrane fuel cells.

Roughness Volumes: An Improved RoughMob Concept for Predicting the Increase of Molecular Mobility upon Coarse-Graining.

The reduced number of degrees of freedom in a coarse-grained molecular model compared to its parent atomistic model not only makes it possible to simulate larger systems for longer time scales but also results in an artificial mobility increase. The RoughMob method [Meinel, M. K. and Müller-Plathe, F. J. Chem. Theory Comput. 2020, 16, 1411.] linked the acceleration factor of the dynamics to the loss of geometric information upon coarse-graining. Our hypothesis is that coarse-graining a multiatom molecule or group into a single spherical bead smooths the molecular surface and, thus, leads to reduced intermolecular friction. A key parameter is the molecular roughness difference, which is calculated via a numerical comparison of the molecular surfaces of both the atomistic and coarse-grained models. Augmenting the RoughMob method, we add the concept of the region where the roughness acts. This information is contained in four so-called roughness volumes. For 17 systems of homogeneous hydrocarbon fluids, simple one-bead coarse-grained models are derived by the structure-based iterative Boltzmann inversion. They include 13 different homogeneous aliphatic and aromatic molecules and two different mapping schemes. We present a simple way to correlate the roughness volumes to the acceleration factor. The resulting relation is able to a priori predict the acceleration factors for an extended size and shape range of hydrocarbon molecules, with different mapping schemes and different densities.

Ensemble learning directed classification and regression of hydrocarbon fuels

Predicting the properties of fuels based on their structures is essential to develop next generation fuels for various applications, e.g., aircraft, rocket, and missile. In this study, an ensemble learning assisted method has been developed for accurate and quick prediction of fuel properties based on their structures. Two descriptors of hydrocarbon molecules, continuous operable molecular entry specification (COMES) and Coulomb matrix (CM), are compared as the input of the learning model. The optimized stacking of various base learners, including Boosting, Bagging, NeuralNetwork, Trees, Voting, Linear, Neighbors and Kernel, have been achieved for efficient screening of potential high energy density fuels (HEDFs) and accurate prediction of fuel properties. Hydrocarbon molecules are efficiently classified into HEDFs and non-HEDFs based on their structures by the stacking model of ensemble learning, which exhibits superior generalization performance to the single learner. The properties of these potential HEDFs are accurately predicted by another stacking model, including density, heat value, freezing point, boiling point, flash point, and specific impulse. Both underfitting and overfitting have been effectively restricted by the COMES descriptor and the ensemble-learning model. Based on efficient classification and regression realized by our method, the discovery of new hydrocarbon fuels with specific criteria will be accelerated.

Luminescence of Aromatic Compounds During Ultrasonic Treatment of Tb2(SO4)3 Suspension in Commercial Gasoline.

The spectral-luminescent properties of a suspension of terbium sulfate in commercial gasoline under sonication are studied. The following emitters are identified from the luminescence spectrum: *Tb3+ ions in crystals, electronically excited molecules of arenes (benzene, toluene, and xylenes), and polycyclic aromatic hydrocarbons (PAHs) in the liquid phase of the suspension. The study of sonotriboluminescence in gasoline-heptane and heptane-xylene-PAH synthetic mixtures shows for the first time that there is an effective luminescence activator in gasoline, that is, terphenyl molecules. It has been established that these molecules have the highest luminescence yield among all sonotriboluminescence emitters found. This is provided by the transfer of the excitation energy from monocyclic arene molecules primarily excited during the sonication. In this case, the primary excitation of aromatic hydrocarbon molecules in commercial gasoline during the ultrasonic treatment of suspensions occurs under the impact of charged particles/electrons generated during electrical discharges initiated by collision and destruction of microcrystals. This process is similar to radioluminescence excitation in liquid scintillators which can be considered commercial gasoline. The formation of *Tb3+ is due to separation and recombination processes of charges that populate the excited states of luminescence centers in microcrystals electrified during tribodestruction under sonication of the suspension.

Anharmonicity and the IR Emission Spectrum of Neutral Interstellar PAH Molecules

The characteristics of the CH stretching and out-of-plane bending modes in polycyclic aromatic hydrocarbon molecules are investigated using anharmonic density functional theory (DFT) coupled to a vibrational second-order perturbation treatment taking resonance effects into account. The results are used to calculate the infrared emission spectrum of vibrationally excited species in the collision-less environment of interstellar space. This model follows the energy cascade as the molecules relax after the absorption of a UV photon in order to calculate the detailed profiles of the infrared bands. The results are validated against elegant laboratory spectra of polycyclic aromatic hydrocarbon absorption and emission spectra obtained in molecular beams. The factors which influence the peak position, spectral detail, and relative strength of the CH stretching and out-of-plane bending modes are investigated, and detailed profiles for these modes are derived. These are compared to observations of astronomical objects in space, and the implications for our understanding of the characteristics of the molecular inventory of space are assessed.

Polycyclic Aromatic Hydrocarbon emission model in photodissociation regions – I. Application to the 3.3, 6.2, and 11.2 μm bands

ABSTRACT We present a charge distribution based model that computes the infrared spectrum of polycyclic aromatic hydrocarbon (PAH) molecules using recent measurements or quantum chemical calculations of specific PAHs. The model is applied to a sample of well-studied photodissociation regions (PDRs) with well-determined physical conditions (the radiation field strength, G0, electron density ne, and the gas temperature, Tgas). Specifically, we modelled the emission of five PAHs ranging in size from 18 to 96 carbon atoms, over a range of physical conditions characterized by the ionization parameter $\gamma = G_{0}\times T_{\rm gas}^{1/2}/n_{e}$. The anions emerge as the dominant charge carriers in low γ (<2 × 102) environments, neutrals in the intermediate γ (103 – 104) environments, and cations in the high γ (>105) environments. Furthermore, the PAH anions and cations exhibit similar spectral characteristics. The similarity in the cationic and anionic spectra translates into the interpretation of the 6.2/(11.0+11.2) band ratio, with high values of this ratio associated with large contributions from either cations or anions. The model’s predicted values of 6.2/(11.0+11.2) and 3.3/6.2 compared well to the observations in the PDRs NGC 7023, NGC 2023, the horsehead nebula, the Orion bar, and the diffuse interstellar medium, demonstrating that changes in the charge state can account for the variations in the observed PAH emission. We also reassess the diagnostic potential of the 6.2/(11.0+11.2) versus 3.3/(11.0+11.2) ratios and show that without any prior knowledge about γ, the 3.3/(11.0+11.2) can predict the PAH size, but the 6.2/(11.0 + 11.2) cannot predict the γ of the astrophysical environment.

Production of Hydrogen From Heavy Hydrocarbons

The mechanism of the effect of an arc discharge on heavy hydrocarbon raw materials is studied in the work. The mechanism of formation of charged particles in micro-discharges with recessed electrodes is shock ionization. As a result of the interaction of hydrocarbon raw materials with an arc discharge, long hydrocarbon molecules are broken down, light hydrocarbons such as ethylene, hydrogen, and methane are formed. In the case of the organization of a micro-arc discharge, a gentle thermal regime also provides a gentle splitting of long hydrocarbon molecules, and in this case gasoline fractions of oil are formed in greater quantities compared to the case of exposure to raw materials by a conventional arc discharge.

Efficient Utilization of Hydrocarbon Mixture to Produce Aromatics over Zn/ZSM-5 and Physically Mixed with ZSM-5

A mixture of saturated and unsaturated light hydrocarbon was used as feed gas for the production of aromatics. Natural gas liquids (NGL) from gas fields and hydrocarbon molecules obtained in the middle of conversion processes could be considered a kind of light hydrocarbon mixture. Therefore, for the conversion of the mixture into aromatics compounds, Zn-impregnated ZSM-5 catalysts were prepared and evaluated by employing different loading of Zn. In addition, the catalytic performance was tested and compared by charging physically mixed two different kinds of catalysts in the bed. The NH3-TPD result showed that the impregnation of Zn led to an increase in the number of medium-strength acid sites, whereas those of weak and strong acid sites were decreased. From the results of the catalytic activity tests, 0.5Zn/ZSM-5 showed the highest aromatics yield. As the amount of Zn loading was further increased to 1 wt.%, the yield of aromatics decreased. The test result in the case of the physically mixed catalysts showed a slightly lower yield in terms of total aromatics, but showed the highest BTX yield. To reveal the relative contribution of each hydrocarbon conversion to aromatics yield, each C2 compound was separately tested for aromatization over Zn/ZSM-5.

Reaction Behaviors of Polycyclic Aromatic Hydrocarbon Molecules in a Diesel Hydro-Upgrading Process Based on the Molecular-Level Reaction Kinetic Model

Reaction Behaviors of Polycyclic Aromatic Hydrocarbon Molecules in a Diesel Hydro-Upgrading Process Based on the Molecular-Level Reaction Kinetic Model

Probing computational methodologies in predicting mid-infrared spectra for large polycyclic aromatic hydrocarbons

ABSTRACT We extend the prediction of vibrational spectra to large sized polycyclic aromatic hydrocarbon (PAH) molecules comprising up to ∼1500 carbon atoms by evaluating the efficiency of several computational chemistry methodologies. We employ classical mechanics methods (Amber and Gaff) with improved atomic point charges, semi-empirical (PM3, and density functional tight binding), and density functional theory (B3LYP) and conduct global optimizations and frequency calculations in order to investigate the impact of PAH size on the vibrational band positions. We primarily focus on the following mid-infrared emission bands 3.3, 6.2, 7.7, 8.6, 11.3, 12.7, and 17.0 μm. We developed a general Frequency Scaling Function ($\mathcal {FSF}$) to shift the bands and to provide a systematic comparison versus the three methods for each PAH. We first validate this procedure on IR scaled spectra from the NASA Ames PAH Database, and extend it to new large PAHs. We show that when the $\mathcal {FSF}$ is applied to the Amber and Gaff IR spectra, an agreement between the normal mode peak positions with those inferred from the B3LYP/4-31G model chemistry is achieved. As calculations become time intensive for large sized molecules Nc > 450, this proposed methodology has advantages. The $\mathcal {FSF}$ has enabled extending the investigations to large PAHs where we clearly see the emergence of the 17.0 μm feature, and the weakening of the 3.3 μm one. We finally investigate the trends in the 3.3 μm/17.0 μm PAH band ratio as a function of PAH size and its response following the exposure to fields of varying radiation intensities.

Thermodynamics of translational and rotational dynamics of C9 hydrocarbons in the pores of zeolite-beta

There has been a growing interest in the separation of aromatic hydrocarbon molecules from the petroleum stream using zeolite-based technologies. This led to numerous experimental and molecular simulation studies of the structural and dynamical properties of aromatic hydrocarbons under the confinement of microporous materials like zeolites. The understanding of the behavior of the isomers of the trimethylbenzene under confinement is crucial for their separation and purification from industrial streams. Here, we investigate the translational and rotational dynamics and associated thermodynamics of three isomers of trimethyl benzene, namely, 1,2,3-trimethyl benzene (1,2,3-TMB), 1,2,4-trimethyl benzene (1,2,4-TMB), and 1,3,5-trimethylbenzene (1,3,5-TMB) under the confinement of zeolite-beta (BEA) using molecular dynamics (MD) simulations. The trends in the diffusion coefficients of the TMB isomers calculated from our MD simulation data are in good agreement with the data already available in the literature. Analysis of dynamics and associated thermodynamic properties indicate that 1,2,4-TMB is translationally more facile than the other two isomers. The rotational motion of TMB isomers is largely anisotropic and it is relatively more significant for both 1,2,4-TMB and 1,3,5-TMB. The thermodynamic properties reveal that the distinguishability in the dynamic properties among these three isomers is essentially caused by entropy. These results are not only critical to engineer the separation process of TMB isomers across the zeolite beds but also to understand the different catalytic processes such as trans-alkylation, conversion, cracking etc.

Solvation properties of protic ionic liquids 2-methoxyethylammonium nitrate, propylammonium hydrogen sulfate, and butylammonium hydrogen sulfate

Solvation properties of protic ionic liquids (PILs) are virtually unexplored. We measured the limiting activity coefficients of several hydrocarbons and aliphatic alcohols in 2-methoxyethylammonium nitrate (2MEAN), propylammonium hydrogen sulfate (PAHS), and butylammonium hydrogen sulfate (BAHS) at 298 K. Comparison with the previously obtained results for other substituted ammonium PILs reveals the sensitivity of solvation properties to the changes in the structure of both cation and anion which also affect the nanostructure of the bulk phase. It was shown that hydrocarbons are less soluble in 2MEAN than in alkylammonium nitrates due to destabilizing effect of the methoxy group on apolar domains in the liquid structure preferentially solvating hydrocarbon molecules. The solubility of hydrocarbons is also lower in hydrogen sulfate ILs than in nitrate ILs with the same alkylammonium cation. This can be explained by the presence of the acidic hydrogen in anion which strengthens the hydrogen bonds network and the solvophobic effects in the liquid.

Investigation on the influence of modified zeolite molecular sieve on the hydrocarbon adsorbent and adsorption performance during cold-start conditions based on Monte Carlo simulation and grey relational analysis

To discover adsorbents with promising adsorption capability for hydrocarbon catcher, this study numerically investigated the adsorption process of modified MOR, MFI, and CON zeolites utilized in hydrocarbon catcher of hydrocarbon (HC) molecules for hydrocarbon emission control during cold-start. Ethylene (C2H4) and benzene (C6H6) were used as probe molecules in the single-component adsorption simulation. The mixture of methane (CH4), C2H4, propylene (C3H6), propane (C3H8), water (H2O) and C6H6 was used as adsorbate in the multicomponent adsorption simulation. The Grand Canonical Monte Carlo (MC) method was used in the adsorption simulation. Grey Relational Analysis (GRA) method was used to determine the influence degree of zeolite molecular sieve type and environmental conditions on the adsorption capacity of hydrocarbons. The adsorption isotherms of hydrocarbon single component and multicomponent molecules on different silicon-aluminum (Si/Al) ratios and different ion exchange zeolites were studied at various low temperatures and pressures. Results of adsorption simulation present that the best adsorption effect on C2H4 was obtained for the magnesium ion (Mg2+) modified MFI molecular sieve at a Si/Al ratio of 3. The adsorption of C6H6 was better for the Na+ modified molecular sieve at Si/Al ratios of 15 and 7. Mg2+ modified MOR molecular sieve can be given priority when the overall control of hydrocarbon mixture content is required, which has adsorption for all kinds of hydrocarbon molecules and more uniform adsorption performance. The calcium ion (Ca2+) modified MFI molecular sieve is suitable for the condition when exhaust gas contains more C3H6, while Mg2+ modified MFI molecular sieve can be used when there are more C3H8. In GRA, the factors with the greatest influence on the adsorption of the C2H4 component are the type of molecular sieve and the porosity. The most important factors on the adsorption of the C6H6 component are the molecular sieve type and temperature, followed by the porosity. In the adsorption of multicomponent hydrocarbons, porosity has the greatest effect on the adsorption amount, followed by molecular sieve type and Si/Al ratio. In addition, the total adsorption of hydrocarbon molecules will be increased with the Si/Al ratio of the molecular sieve.