Interaction Energy Density Research Articles

Evaluating interaction energy versus electron density relationships to estimate inter and intramolecular H-bonding

We investigate the computational effects on the relationships between interaction energy (ΔE) and electron density (ρ), at the critical point obtained from 19 intermolecular H-bonded dimers, to estimate inter and intramolecular interactions of larger H-bonded systems. Our analysis examines basis set superposition error (BSSE) effects, dispersion energy corrections, and the exchange-correlation energy model on the ΔE vs. ρ linear regressions. The calculations were carried out within density functional theory (DFT) combined with the 6-31+G(d,p) and def2-TZVPP basis sets. This procedure quantifies the average effects of BSSE for different levels of approximation, and underscore the sensitivity of the ΔE estimation together with dispersion corrections. This is valuable for the development of DFT-based estimators of multiple interaction energies of large H-bonded systems with low computational cost. We have applied this procedure by analyzing H-bonded biological molecules, such as DNA base pairs, an asparagine side chain, and an AZT molecule. Our estimated H-bond interaction energies are in agreement with previous studies, and emphasize the importance of methodological considerations for accurately predicting interaction energies using DFT combined with topological parameters.

Insights into the role of RAHB and IHB interactions for the structure- Activity relationship of caged xanthone Morellic Acid: Spectroscopic and DFT exploration, molecular docking, and molecular dynamics simulation studies as an Antituberculosis agent

The current study elaborates on experimental and simulated methods using density functional theory (DFT) to analyze the structure, electronic characteristics, and vibrational features of morellic acid, an isolate from Garcinia wightii. The in-depth examination of the stabilized structure indicates that the compound achieves equilibrium through conjugative, hyperconjugative, resonance-assisted hydrogen bonding (RAHB), and intramolecular hydrogen bonding (IHB) interactions, resulting in a well-supported conformation. The vibrational spectra were recorded, and the wavenumbers were comprehensively assigned using Potential Energy Distribution with a scaled quantum mechanical force field. Natural bond orbital (NBO) studies were utilized to calculate donor and acceptor bond interaction energy and electron densities. The TD-DFT computations were performed in solvent (chloroform) and gaseous phase, which agreed with the experimental values. Molecular electrostatic potential (MEP), reduced density gradient (RDG), electron localized function (ELF), and localized orbital locator (LOL) of the molecule were also analyzed. The molecular docking studies revealed that the compound holds great promise as a drug candidate for tuberculosis treatment, with the most thermodynamically stable binding score of -11.542 kcal/mol with 4BFS (protein of Mycobacterium tuberculosis PanK). The molecular dynamics (MD) simulation studies examined the stability and hydrogen bonding system of the ligand-protein complex formed between the molecule and the essential target protein for 100 ns. The findings revealed that the complex remained stable with minimal fluctuations throughout the simulation, suggesting that the molecule may prevent tuberculosis and be used as a treatment candidate.

Adsorption mechanism of CO2/CH4/N2 by the synergistic effect of N/S-doped and functional groups in coal at different temperatures and pressures

Doping-modified coal samples can effectively enhance the adsorption of CO2. In order to investigate the micro-mechanism of the adsorption of different gases by the synergistic effect of N/S atomic doping and functional groups in coal, the microporous constructed by N/S doping with different functional groups in coal at different temperatures and pressures were investigated based on a series of grand canonical Monte Carlo (GCMC) computational simulations. The adsorption amount, heat of adsorption, diffusion coefficient, interaction energy and relative density distribution of CO2/CH4/N2 by the model. It was found that coal samples with more N-doped carboxyl groups could adsorb CO2 better, and coal samples with more N-doped aliphatic functional groups should be selected for adsorption of CH4 and N2, and the N-COOH system had the most stable adsorption state of CO2, and the amount of N-modified coal samples adsorbed CO2 was higher than that of CH4 and N2 at the adsorption temperature of 293.15 K.The diffusion coefficients of the gas molecules showed an increasing trend with the adsorption temperature, and the relative density distributions of CO2/CH4/N2 in the N-doped micropore model were larger than those in the S-doped system. These noteworthy findings provide a valuable theoretical foundation for the advancement of novel adsorbent materials.

Electrical breakdown strength and interfacial trap characteristics of Epoxy/POSS nanocomposites

It is well known that the interfacial region between the polymeric matrix and nanofiller plays a very important role in tailoring the electrical insulation properties of nanocomposite. In this study two type of polyhedral-oligomeric-silsesquioxane (POSS) are doped into epoxy (EP) to investigate the tailoring of interfacial traps that can limit the mobility of charge carriers and enhance the breakdown strength. Incorporating acryloxypropyl POSS (AP-POSS) to EP matrix improves the breakdown strength than that of pristine EP and octaphenyl POSS (OP-POSS). The molecular simulation and experiments identifies that the compatibility between EP/POSS and trap depth is dependent on the interfacial interaction energy and crosslinking density. The side groups of AP-POSS has large number of localized energy states and higher electron affinity (EA) that can tailor deeper traps and restrain the mobility of electrons in EP/AP-POSS. The interfacial compatibility of POSS side groups with EP tune the interfacial traps and dielectric characteristics.

Effect of temperature on the aggregation kinetic and interaction mode of asphaltene in Toluene-Heptane system at molecular level using molecular dynamics (MD) simulation

For many years, the asphaltene aggregation has been the research focus in the petroleum industry. However, few widely held beliefs have achieved on the microscopic process of asphaltene aggregation. To this end, molecular dynamics (MD) simulation was adapted to study the asphaltene aggregation in asphaltene-heptane-toluene system, and the interaction between asphaltene molecules during this process was also revealed from the density distribution, mean square displacement (MSD), diffusion coefficient, interaction energy and cohesive energy density (CED). Three main findings were made: (1) The increase in temperature can increase the diffusion rate of asphaltene molecules. However, it has a greater effect on the diffusion rate of asphaltenes in the heptane-rich system, while it has little effect in the toluene-rich system. (2) In system with more heptane, the increase of temperature will reduce the aggregation of asphaltene molecules, while the increase of temperature will promote the aggregation of asphaltene molecules in system with more toluene. (3) Interaction energy and cohesive energy density show that the interaction between asphaltenes and toluene in the toluene-rich system restricts the movement of asphaltene molecules, and the toluene molecules tend to surround asphaltene molecules to form a “Cage”, creating the illusion of increased density and aggregation of asphaltenes. The findings can help for understanding of the interaction between asphaltene molecules, and provide theoretical support for the flow assurance in asphaltene oil production systems.

Thermal transport properties of functionalized graphene/palmitic acid phase‐change composites: A molecular dynamics study

AbstractConsidering the importance of high‐performance composite phase change materials (PCMs) for the realization of efficient thermal energy storage, molecular dynamics simulations were conducted in this study to investigate the thermal properties of graphene/palmitic acid composites and the related interfacial thermal transport. The effects of the interactions between functionalized graphene and fatty acids on the thermal transport properties needs to be investigated further. The addition of functionalized graphene (with epoxy, hydroxyl, and carboxyl groups) increased the phase transition temperature and decreased the specific heat capacity of the PCM, whereas both of these parameters increased with increasing functional group coverage (FGC). Further the effects of the FGC and functional group type on the interfacial thermal resistance (ITR) were investigated by analyzing the interaction energy and vibrational density of states, and the ITR decreased with increasing FGC. Compared to that of pure PA, the phase‐transition temperatures of the PA/pristine graphene composites were higher by ~7 K. The ability of functional groups to decrease the ITR decreased in the order of epoxy < hydroxyl < carboxyl at a constant FGC of 10.12%, with the ITR decreasing by 31.26%, 44.77%, and 56.41%, respectively. The obtained insights are expected to facilitate the design of high‐performance energy storage systems based on composites of fatty acids as PCMs.Highlights Thermal transport in functionalized graphene/palmitic acid composites is studied. Effects of functional group type/coverage on composite thermal properties are probed. Molecular dynamics simulations are used for thermal property analysis. The obtained insights promote the design of high‐performance phase‐change materials.

The interface design and properties enhancement of ZnO/cellulose composites: Branching fiber network to guide the assembly of ZnO flower

Using renewable biomass resources to regulate the growth and properties of catalysts is sustainable nanotechnology for achieving efficient photocatalysis and recycling. This work suggested a way to produce paper-based photocatalysts and resize the embedded zinc oxide (ZnO) flowers. The combination of experimental analysis and theoretical simulations demonstrated that small pores of the branching fiber network enhanced the interfacial interaction between ZnO flowers and cellulose fibers, thereby improving mechanical properties and optimizing flower structure. The interaction energy and electron density difference (EDD) simulation results demonstrated that the ZnO/cellulose interface structure shares significant attraction and charge transfer. Cellulose fibers ground for 20 cycles (CFG20) possessed dense branching fiber network and loaded with the smallest ZnO flowers, achieving a balance of strong mechanical properties and reaction efficiency. Remarkably, ZnO/CFG20 paper-based catalyst indicated strong photodegradation efficiency (100% for methyl orange, 100% for phenol, and 85.23% for aniline) and excellent reusability. This work will pave the way for the green regulation of catalysts.

Stability and activity of PdCu clusters embedded on pyridinic N-doped graphene: a density functional theory investigation

The stability and reactivity of Pd6-nCun (n = 0−3) clusters supported on pyridinic N-doped graphene (PNG) were investigated using the auxiliary density functional theory method. First, the stability of Pd6-nCun (n = 0−3) clusters supported on PNG was analyzed using charge transfer, interaction energy, and electron density critical point calculations. Then, the reactivity of these clusters supported on PNG was computed using frontier molecular orbitals and oxygen adsorption energies. According to the calculated interaction energy, as the Cu content increased, the interaction energy between Pd6-nCun (n = 0−3) clusters and PNG increased. The charge transfer indicated that the clusters donate charge to the PNG. Based on the energy of the frontier orbitals, the Pd5Cu cluster supported on PNG exhibits the smallest HOMO–LUMO gap inferring that this system is the most reactive, whereas the less reactive system corresponds to the Pd4Cu2 cluster supported on PNG. Finally, the oxygen adsorption energies on Pd6 (−3.86 eV) and Pd5Cu (−3.87 eV) clusters supported on PNG were similar. However, the Pd5Cu cluster has a lower Pd content than the Pd6 cluster. Therefore, this work reveals that PdCu systems supported on PNG could be cheap and efficient catalysts for the oxygen reduction reaction.

Effect of different type of organomontmorillonites on oxygen permeability of PLA‐based nanocomposites blown films

AbstractIn this work, four different organomontmorillonites (OMMts): Nanomer® I.30E, Dellites® 43B and 67G and Nanolin® DK2 were selected to prepare OMMt–poly (lactic acid) (PLA) nanocomposites blown films, using a two‐step process. Three weight percentage of each OMMt was mixed with PLA in a twin‐screw extruder first and then those masterbatches were used to produce OMMt–PLA nanocomposites films using a single‐screw extruder. The degree of interaction between OMMts and PLA was quantified by determining the interaction energy density (β) from the Nishi‐Wang equation. The structure and dispersion of OMMts in the PLA matrix were examined using X‐ray diffraction and transmission electron microscopy, showing that all nanocomposites, except D67G‐PLA, had intercalated structure with similar dispersion. Thermal stability and crystallinity of OMMt–PLA nanocomposites films were investigated by thermogravimetric analysis and differential scanning calorimetry (DSC), respectively. Concern the oxygen permeability, a reduction was reported by all nanocomposites. Nevertheless, the rate of decrease is different, particularly with I.30E, DK2, and D43B that presented similar dispersion. This can be related to the difference of degree compatibility of these OMMt with PLA, as shows the values of interaction parameter. The optimum oxygen barrier performance was achieved by D43B that showed the best interactions with PLA.

Nitrogenated Holey Graphene (C2N-h2D): An excellent sensor for neurotransmitter amino acids

Interactions of amino acids with organic surfaces are highly relevant to the development of modern synthetic biomaterials with biocompatibility and low biotoxicity. Biomolecule-surface interactions vary differently according to the molecule orientation, charge state, and distance from the surface. Furthermore, the electron transfer through molecule/surface could also play a key role in biological recognition and signaling systems. Here, using density functional theory (DFT), we investigated the interactions of three neurotransmitter amino acids (NAAs), namely, glycine (Gly), γ-aminobutyric acid (Gaba), and glutamate (Glu), onto a nanosheet of holey nitrogenated graphene (C2N-h2D). In general, the interactions between amino acids and carbon-based surfaces are mediated through weak van der Waals interactions. However, based on interaction energy and charge density difference calculations, there is a strong physisorption process between NAAs and the C2N structure. In particular, Gaba and Glu can act as exclusive electron donor and acceptor, respectively. Our calculations also reveal that, by changing the orientations from neutral to zwitterionic, the Gly molecule changes from a donor to a strong acceptor of electrons. In the case of electron donation, the resistivity on the C2N surface should be reduced. These findings indicate that the C2N surface is an excellent candidate for high-performance biosensor applications. From the band structure point of view, the NAAs molecules introduce occupied flat bands within the bandgap of the C2N single layer, while the surface energy levels keep the bulk characteristics of the semiconductor system. Finally, the optical absorption spectrum of NAAs-C2N systems reveals that these NAAs seem to improve the photoactivity performance of the C2N structure, with the appearance of intraband transitions.

The manipulations of surface anisotropy and interfacial Dzyaloshinskii–Moriya interaction by an amorphized oxide Ta capping layer

The perpendicular magnetic anisotropy (PMA) and the interfacial Dzyaloshinskii–Moriya interaction (iDMI) energy density in Ta/Pt/Co/plasma-enhanced oxide layer systems are systematically investigated by using the magneto-optical Kerr effect and Brillouin light scattering spectroscopy. The wedge-type top Ta layer is grown and the in-situ plasma-enhanced oxidation process is performed to form an amorphized oxide layer. Consequently, the surface anisotropy energy is significantly reduced in a certain TaO x thickness range and the iDMI energy density is relatively maintained. From these systematic experiments, we reveal that the PMA energy is strongly affected by both top and bottom interfaces, but the contribution from the bottom interface is dominant for the iDMI energy density.

Interphase elastic properties of carbon nanotube-epoxy composites and their application in multiscale analysis

A multiscale framework was developed to predict the elastic properties of carbon nanotube (CNT)–epoxy composites. The interfacial vacuum layer between the CNTs and epoxy was equivalent to transversely isotropic elastomer. The elastic constants were calibrated based on the interaction energy density in the molecular dynamics simulations; the results exhibited significant differences between these constants. The out-of-plane shear modulus (46.64 MPa) is four orders of magnitude smaller than the in-plane Young’s modulus (362.68 GPa). Subsequently, representative volume elements containing transversely isotropic interphases were developed using the finite element method and analysed comparatively to models without interphases. The results indicated that their difference in the Young’s modulus enhancement ratio was sensitive to the CNT aspect ratio. The enhancement ratio of the model containing the interphase was lower when the CNT aspect ratio exceeded a certain value. This difference increased with increasing CNT aspect ratio and was significant at high CNT aspect ratios (7.35 % when the aspect ratio reached 30). In addition, shear-lag analysis indicated that the interphase increased the interfacial load transfer length. This framework provides efficient interfacial simulations, giving a more accurate prediction of bulk elastic properties and can be extended to a wider range of nanocomposites.

2D CuBDC and IRMOF-1 as reverse osmosis membranes for seawater desalination: A molecular dynamics study

In this study, molecular dynamics simulation is conducted to evaluate the performance of CuBDC and IRMOF-1 metal–organic frameworks (MOFs) as 2D membranes in the reverse osmosis (RO) desalination process. Both 2D MOF membranes possess the same 1,4-benzenedicarboxylate linkers but different metal nodes, which correspond to different molecular structures. The performance of the 2D membranes is assessed in terms of their water flux and ion rejection rate. The effects of different metal nodes and membrane structures on the interactions between the 2D membranes and salt ions are investigated and explained according to the radial distribution function, interaction energy, and ion density distribution. Our results indicate that the pore entrance of both MOF membranes exhibit higher affinity towards Cl- ions than Na+ ions. Furthermore, complete ion rejection is achieved for both MOF membranes at half the thickness of their physical counterparts (CuBDC: ∼50 Å and IRMOF-1: 40 Å). The lower water flux in the CuBDC membrane is also determined to be caused by the low water density within it. Overall, MD simulation is particularly useful for studying 2D MOF membranes in RO since it is capable of accurately modeling nanoscale structures. Of the two 2D MOF membranes tested, the IRMOF-1 membrane displays the higher water flux due to its more porous structure.

Mechanism analysis of solvent selectivity and energy-saving optimization in vapor recompression-assisted extractive distillation for separation of binary azeotrope

Octane and p-xylene are common components in crude gasoline, so their separation process is very important in petroleum industry. The azeotrope and near azeotrope are often separated by extractive distillation in industry, which can realize the recovery and utilization of resources. In this work, the vapor–liquid equilibrium experiment was used to obtain the vapor–liquid equilibrium properties of the difficult separation system, and on this basis, the solvent extraction mechanism was studied. The mechanism of solvent separation plays a guiding role in selecting suitable solvents for industrial separation. The interaction energy, bond length and charge density distribution of p-xylene with solvent are calculated by quantum chemistry method. The quantum chemistry calculation results and experiment results showed that N-formylmorpholine is the best solvent among the alternative solvents in the work. This work provides an effective and complete solvent screening process from phase equilibrium experiments to quantum chemical calculation. An extractive distillation simulation process with N-formylmorpholine as solvent is designed to separate octane and p-xylene. In addition, the feasibility and effectiveness of the intensified vapor recompression assisted extraction distillation are also discussed. In the extractive distillation process, the vapor recompression-assisted extraction distillation process is globally optimal. Compared with basic process, the total annual cost can be reduced by 43.2%. This study provides theoretical guidance for extractive distillation separation technology and solvent selection.

Cross-scale study on the influence of moisture-temperature coupling conditions on adhesive properties of rubberized asphalt and steel slag

In order to study the effects of moisture and temperature on the interfacial adhesion characteristics between rubberized asphalt and steel slag, the interfacial adhesion properties between rubberized asphalt and steel slag under different immersion temperatures were studied. At the molecular scale, the interaction between rubberized asphalt model and steel slag representative minerals (Ca3SiO5 and Ca2SiO4) models were studied by molecular dynamics simulation. The bonding properties between rubberized asphalt and steel slag were analyzed and studied by direct tensile bonding failure test at macro scale. Through the correlation analysis between the macro scale direct tensile bonding failure test results and the molecular scale interface interaction, the cross-scale performance of moisture temperature on the adhesion characteristics between rubberized asphalt and steel slag was revealed. The results show that the type of interaction between steel slag molecules and asphalt molecules is consistent with that of natural minerals, and they all interact by hydrogen bond. Water molecules on the surface of steel slag molecular distribution is in a stepped pattern, asphalt molecules on the surface of steel slag molecular distribution are more uniform. Under the influence of rising temperature, water molecules further gather to the surface of steel slag molecules, and asphalt molecules gather away from steel slag molecules. When the temperature rises from 40 °C to 50 °C, the interaction energy density between rubberized asphalt and steel slag molecules hardly changes, and the interaction energy density decreases significantly when the temperature rises to 60 °C. Under the action of tensile stress, Ca2SiO4 shows weaker interaction with rubberized asphalt, while the interface of Ca3SiO5 and rubberized asphalt is less affected by external force. At the same time, 60°C is more obvious as the threshold temperature of interface strength decline under the action of external force. There is a good power function correlation between the macro bonding failure energy density and the molecular interaction energy density. The regularity within each scale is consistent, which confirms the rationality of cross-scale analysis of the same observation object between different scales. However, there are still great differences in the absolute values of indexes between different scales, which indicates that the simple numerical correspondence cannot be carried out in the cross-scale analysis due to the different ideal degree of models.

The mechanism explosion of separating binary azeotropic system with intermediate-boiling-point solvent based on vapor–liquid equilibrium experiment, quantum chemical calculation and molecular dynamics simulation

For the extraction distillation process, the choice of entrainer is very important. Usually, the boiling point of the entrainer is higher than that of any of the components to be separated, while the mechanism of separation of azeotropic system with intermediate-boiling-point solvent as entrainer is not common. Taking the azeotrope of n-heptane and isopentyl alcohol as an example, the intermediate-boiling-point solvent of butyl acetate was determined as the entrainer. The experimental data of vapor–liquid equilibrium for the two systems of n-heptane isoamyl alcohol and n-heptane butyl acetate were analyzed. After the thermodynamic consistency test, the binary interaction parameters of three models were obtained by correlating and regressing the experimental data. The possibility and mechanism of the extraction of azeotropic system by the intermediate-boiling-point solvent were analyzed from the aspects of σ-profile, interaction energy and charge density by the principle of quantum chemistry and molecular dynamics. The results showed that the tendency of hydrogen bond between the intermediate-boiling-point solvent and the azeotropic system was different: one component interacted with each other in the form of hydrogen bond, and the other had no hydrogen bond. The mechanism of the intermediate-boiling-point solvent as the entrainer to separate azeotropic system was verified in the extractive distillation process.

Evaluation of electronic properties in different solvents, spectroscopic exposition (FT-IR, FT-Raman), and molecular docking studies of 5-Chloro-2-hydroxypyridine - insulysin inhibitor

In the current work, the experimental and theoretical reports on the upgraded geometrical structure, electronic and vibrational features of 5-chloro-2-hydroxypyridine are presented assigning B3LYP method with 6–311++G (d, p) basis set. The FT-IR and FT-Raman spectra of the heading compound were documented and the geometric parameters and wavenumbers were obtained and with scaled quantum mechanics, comprehensive vibrational assignments of wavenumbers using Potential Energy Distribution (PED) were evaluated. NBO studies was used to calculate the interaction energy and electron densities of donor and acceptor bonds. Various solvents were used to find HOMO-LUMO orbitals and band gap energy. Molecular Electrostatic Potential (MEP), Fukui functions, Mulliken charges, Electron Localisation Function (ELF) and Localised Orbital Locator (LOL) of the heading molecule were also inspected. Using the TD-DFT method and a number of solutions, the UV–Visible spectrum was explored. Additionally, drug likeness, environmental toxicity properties were analysed and molecular docking was accomplished so as to recognize the hydrogen bond lengths and minimum binding energy was determined.

A new insight into the adsorption behavior of NPAM on kaolinite/water interface: Experimental and theoretical approach

The adsorption behavior and bridging mechanism of NPAM and kaolinite in aqueous solution were investigated using MD simulation and experiment. Turbidity, Zeta potential, and floc size were involved in the analysis of the settlement test; microscopic interaction mechanisms were further discovered via interaction energy, number and water density distribution, and self-diffusion coefficient. It emerged that too little NPAM has a high diffusivity in bulk water, NPAM cannot be directly adsorbed to kaolinite surfaces and the bridging mechanism is difficult to appear; experiment results in the high turbidity of the supernatant and inability to form flocs. As the number of chains increases, the adsorption probability and the adsorption capacity of NPAM on kaolinite surfaces are improved, the range of NPAM diffusion in bulk water expands and the bridging performance is enhanced; the turbidity decreases and the floc formation. When the number of NPAM chains is excessive, the interaction energy of NPAM in surface water with kaolinite surfaces is slightly weakened, NPAM in bulk water may weaken the combined affinity, but the bridging effect is further enhanced; which increases the turbidity and floc size. The adsorption of NPAM in surface water and kaolinite surfaces is the prerequisite for the formation of bridging mechanism, NPAM in bulk water is the crux to enhancing bridging performance. A large number of water molecules and NPAM have strong competitive adsorption on kaolinite surfaces. The interaction energy between NPAM and kaolinite surfaces in aqueous solution is mainly contributed by van der Waals interaction.

Simulation on the openness in recoil loop of nanocomposite magnet

In this paper, the open recoil loop is simulated by establishing the simulation model of hard-phase grains (Sm2Co7) dispersed in soft-phase (α-Fe) matrix. The influence of inter-phase exchange coupling effect on the openness is simulated by adjusting the soft/hard phase interface integral exchange constant (Aint). The results show that the openness does not depend on the inter-phase exchange coupling effect, since the open recoil loops can be acquired even the Aint decrease from 20 to 0 pJ/m. The interaction energy density analysis also does not provide strong evidence to support the correlation between openness and exchange coupling effect. The magnetization configuration evolution shows the irreversible reversal of the hard-phase grains is root cause of the openness, and the adjacent soft phase enlarge the openness degree for the recoil loop of the nanocompiste magnet. Our results are helpful to deepen the understanding of the openness in recoil loops for nanostructural permanent magnet materials.

Mechanisms of bentonite colloid aggregation, retention, and release in saturated porous media: Role of counter ions and humic acid

In the subsurface environment, colloids play an important role in pollutant transport by acting as the carriers. Understanding colloid release, transport, and deposition in porous media is a prerequisite for evaluating the potential role of colloids in subsurface contaminant transport. In this work, the aggregation, retention, and release of bentonite colloid in saturated porous sand media were investigated by kinetic aggregation and column experiments, the correlation and mechanism of these processes were revealed by combining colloid filtration theory, interaction energy calculation and density functional theory. The results showed that the retention and release of colloids were closely related to the dispersion stability and filtration effect. Multivalent cations with higher mineral affinity reduced the colloid stability, and the dispersion stability and mobility of the colloid were greatly improved by humic acid due to the enhancement of electrostatic repulsion and steric hindrance effects. The primary minimum interaction was found to contribute more to irreversible colloid retention in a Ca2+ system, while the secondary energy minimum was found to be responsible for colloid release with the occurrence of transient solution chemistry. The deposited colloid aggregates could be redistributed and released when the solution chemistry became favorable towards dispersion. These findings provide essential insight into the environmental colloid fate as well as a vital reference for the risk of colloid-driven transport of contaminants in the subsurface aquifer environment.