Experimental Molecular Dynamics Research Articles

Calcium silicate/polyvinyl/chitosan/alginate-based bioceramic slurry for 3D printing of scaffolds: Interfacial interactions – Mechanical properties relationship

At present, there are few studies investigating the influence of mechanical properties of binders on bioceramic slurry at the micro- and macroscopic levels. In this work, we used molecular dynamics (MD) simulations and experiments to investigate the influence of mechanical properties of polyvinyl alcohol (PVA), chitosan (CS), and sodium alginate (SA) polymers on calcium silicate (CSi, CaSiO3)/binder bioceramic slurry and to choose the most suitable binders to prepare CSi/binder slurry. It was found that PVA demonstrated excellent stiffness, ductility, toughness, solubility, and low shear thinning. The formation of large number of hydrogen bonds (HBs) at the CSi/PVA interface results in strong interfacial bonding and higher compressive strength of CSi/PVA slurry while other binders suffer low solubility, higher shear thinning, poor stiffness, and ductility problems. From the calculated mechanical parameters, interfacial binding energy, and compressive tests, it was found that the slurry prepared by CSi and 10 PVA (mixing ratio: 1:0.9) demonstrate the best mechanical properties, a compressive strength of 7.3 MPa, thus, meeting the requirements of compressive properties of cancellous bone defects. The simulation results were supported by experiments. This study provides a theoretical and experimental guide for binder selection in bioceramic slurry and the design of future binder composites.

Understanding CO2 mineralization and associated storage space changes in illite using molecular dynamics simulation and experiments

Clay minerals have the potential to capture anthropogenic CO2 emissions permanently and safely. Understanding the kinetics of cation leaching and carbonate formation, as well as changes in clay structure, has resource and environmental implications. However, metadynamics mechanism and relevant structural changes in representative clay minerals exposed to supercritical carbon dioxide (scCO2) are rarely studied in current research. In this work, ReaxFF molecular dynamics simulation in combination with scCO2‒H2O‒illite experiments at 10 MPa and 333 K were carried out to investigate the mechanisms of mineralization and structure alteration under geological conditions. The results show that interlayer K+ cations were leached out due to surface non-bridging oxygen protonation, subsequently bonding with HCO3− and forming K2CO3 molecules at the surface. Upon analyzing the chemical and structural results of experiments, carbonate precipitation and accumulation reduce storage space and modify the composition of illite, but the octahedral and tetrahedral sheets of the illite are structurally stable. The efficiency of mineralization is typically dominated by the exposed surface, where sufficient cations can be provided to enhance interactions at the illite/liquid interface. In comparison to a decrease in plane porosity of 27.3%, the mineralization degree with values between 15.22% and 33.12% is comparable and acceptable. These findings present a non-structural mechanism in clay minerals that might have critical influence on CO2 geo-sequestration in shale gas reservoirs.

Thermodynamic Modeling and Experimental Data Reveal That Sugars Stabilize Proteins According to an Excluded Volume Mechanism.

We present a new thermodynamic model to investigate the relative effects of excluded volume and soft interaction contributions in determining whether a cosolute will either destabilize or stabilize a protein in solution. This model is unique in considering an atomistically detailed model of the protein and accounting for the preferential accumulation/exclusion of the osmolyte molecules from the protein surface. Importantly, we use molecular dynamics simulations and experiments to validate the model. The experimental approach presents a unique means of decoupling excluded volume and soft interaction contributions using a linear polymeric series of cosolutes with different numbers of glucose subunits, from 1 (glucose) to 8 (maltooctaose), as well as an 8-mer of glucose units in the closed form (γ-CD). By studying the stabilizing effect of cosolutes along this polymeric series using lysozyme as a model protein, we validate the thermodynamic model and show that sugars stabilize proteins according to an excluded volume mechanism.

Puzzles of Surface Segregation in Binary Pt–Pd Nanoparticles: Molecular Dynamics and Thermodynamic Simulations

Up till now, there have been extremely contradictory opinions and inadequate results concerning surface segregation in binary platinum–palladium (Pt–Pd) nanoparticles, including the problems regarding segregating components, as well as the size and temperature dependences of segregation. Taking into account such a situation, we investigated the surface segregation in Pt–Pd nanoparticles by combining atomistic (molecular dynamics) and thermodynamic simulations. For molecular dynamics experiments, the well-known program LAMMPS and the embedded atom method were employed. In the course of the atomistic simulations, two different sets of parameterizations for the Pt–Pt, Pd–Pd, and Pt–Pd interatomic interaction potentials were used. The thermodynamic simulation was based on solving the Butler equation by employing several successive approximations. The results obtained via atomistic simulation and thermodynamic simulation on the basis of the Butler equation were compared with each other, as well as with predictions that were based on the Langmuir–McLean equation and some experimental data. Both simulation methods (atomistic and thermodynamic) predicted the surface segregation of Pd, which diminishes with the nanoparticle size and with increasing temperature. Our simulation results do not confirm the predictions of some authors on surface segregation inversion, i.e., the reversal from the surface segregation of Pd to the surface segregation of Pt when diminishing the nanoparticle size.

Enhancement of Si3N4 ceramics via evolution of grain interface between ZrO2 and Si3N4 under pressureless sintering

AbstractSilicon nitride (Si3N4) as a structural ceramic material, its strength, and toughness are the decisive characteristics of damage tolerance and reliability. In this work, Si3N4 ceramics is enhanced via evolution of grain interface between Si3N4 and ZrO2, which bending strength and fracture toughness reached 982.8 MPa and 9.81 MPa·m1/2, respectively. The interface evolution of the ZrO2 and Si3N4 grains were investigated via both first‐principles molecular dynamics simulation and experiment. The Si3N4/ZrO2 interface structure was observed by high‐resolution transmission electron microscopy, include: (i) glass phase film, (ii) Zr3N4 film. First‐principles molecular dynamics simulation reported here provide an atomic‐level description of the formation mechanisms of the interface structure. The Si‐O bond and Zr‐N bond was formed to provide the Si3N4/ZrO2 interface bond. Moreover, the embedded‐like composite structure between Si3N4 and ZrO2 was formed during the sintering process, which can deflect cracks and result in an increase in the fracture energy. Due to the strength difference of Si3N4 and ZrO2, cracks tend to propagate through the grains of ZrO2 and deflects when it encounters the rod‐like Si3N4 grains. In the same time, the ZrO2 plays a role with respect to refinement of the β‐Si3N4 grain size and decrease of the glass phase content.

Computational Insights into Novel Inhibitor N-(3-(tert-Butylcarbamoyl)-4-methoxyphenyl)-indole and Ingliforib Specific against GP Isoenzyme Dimers Interaction Mechanism.

The high conservation of the three subtypes of glycogen phosphorylase (GP) presents significant challenges for specific inhibitor studies targeting GP. Our prior screening revealed that compound 1 exhibited unequal inhibitory activity against the three GP subtypes, with a noticeable effect against brain GP (PYGB). The commercially available ingliforib demonstrated potent inhibitory activity specifically against liver GP (PYGL). To guide the further design and screening of high-specificity inhibitors, the possible reasons for the differential inhibitory activity of two compounds against different GP subtypes were analyzed, with ingliforib as a reference, through molecular docking and molecular dynamics simulations. Initially, the study predicted the binding modes of ligands with the three GP receptor subtypes using molecular docking. Subsequently, this was validated by molecular dynamics experiments, and possible amino acid residues that had important interactions were explored. The strong correlation between the calculated interaction free energies and experimental inhibitory activity implied the reasonable binding conformations of the compounds. These findings offer insight into the different inhibitory activity of compound 1 and ingliforib against all three GP subtypes and provide guidance for the design of specific target molecules that regulate subtype selectivity.

Regulating SEI Components of Sodium Anode via Capturing Organic-Molecule Intermediates in Ester-Based Electrolyte.

Highly reversible sodium metal anodes are still regarded as a stubborn hurdle in ester-based electrolytes due to the issue of uncontrollable dendrites and incredibly unstable interphase. Evidently, a strong protective film on sodium is decisive, while the quality of the protective film is mainly determined by its components. However, it is challenging to actively adjust the expected components. This work can regulate the solid electrolyte interphase (SEI) components by introducing a functional electrolyte additive (2-chloro-1,3-dimethylimidazoline hexafluorophosphate (CDIH, namely CDI+ +PF6 - )) into FEC/PC ester-based electrolyte. Specifically, the chloride element in the CDI+ can easily react to form a NaF/NaCl-rich SEI together with the decomposition products of FEC; then the CDI+ without chlorine as a gripper to capture the organic-molecule intermediates generated during FEC decomposition to greatly reduce the content of unstable organic components in SEI, which can be confirmed by molecular dynamic simulation and experiment. Eventually, a highly reversible Na deposition behavior can be delivered. As expected, under the action of CDIH additives, the Na||Na symmetrical cell performs an excellent long-term cycling (>800h, 0.5mA cm-2 -0.5 mAh cm-2 ) and rate performance (0.5-4mA cm-2 ). Furthermore, the Na||PB full cell exhibits the outstanding electrochemical performance with small polarization.

Effects of Y-nodes in DGEBA/TDE-85/MTHPA blends on their thermal and mechanical properties: MD simulation and experimental study

With the development of alternate electrical power system and the improvement of voltage level, the operation conditions faced by epoxy resin (ER) insulation materials are becoming more and more complex. The traditional ER materials have been difficult to meet the increasingly stringent requirements. In this paper, the thermal and mechanical properties of DGEBA/TDE-85/MTHPA blend system were studied by molecular dynamics (MD) simulation and experiment. The results show that the addition of TDE-85 can significantly improve the thermal and mechanical properties, and the comprehensive improvement effect is the best when the molar ratio of DGEBA and TDE-85 is about 8:2. The experimental results are consistent with the simulation results. Further analysis of the micro-parameters of the monomer and the cross-linking network found that the torsional energy barrier of TDE-85 is higher than DGEBA. And the compatibility of the two ER is better when the ratio is 8:2. In addition, TDE-85 can introduce high-stability Y-nodes into the system, making the cross-linked network more stable, which has a significant effect on improving the thermal and mechanical properties. The research provide a reference for the blending modification of high-performance ER for high-voltage insulation.

Effect of carboxylated and quaternized lignin and epoxidized lignin on enzymatic hydrolysis of corn stalk

Lignin structure is known to have significant effects on the enzymatic hydrolysis efficiency (EHE) of lignocellulose. In this study, the lignin produced from corn stalk pretreated with p-toluenesulfonic acid (PCS) was used to prepare carboxylated and quaternized lignin (CQCL) and epoxidized lignin (ECL), and the effect of the two modified lignin forms on the EHE of PCS was investigated. The results showed that EHE after adding CQCL (83.7%) was higher than adding ECL (60.8%). To explore the reasons, the unproductive adsorption, cellulase-lignin interaction, and molecular dynamics experiments were conducted. The results showed that the smaller hydrophobic interaction and electrostatic attraction between CQCL and cellulase caused less unproductive adsorption between CQCL and cellulase than ECL. Additionally, CQCL and ECL changed differently the conformations of key amino acid residues of cellobiohydrolase I and endoglucanase II, which was also responsible for the higher EHE after adding CQCL.

Study of wetting promotion mechanism of Sn/Cu interface assisted by ultrasonic vibration from molecular dynamics simulation and experiments

In this study, molecular dynamics method was used to simulate ultrasonic vibration by applying periodic displacement to the fixed substrate, and the wetting promotion mechanism of liquid Sn/solid Cu system under ultrasonic vibration was studied. The results indicated that whether wetting with or without ultrasonic vibration, the contact angle decreased and interfacial reaction intensified with the increase of temperature. The contact angle with ultrasonic vibration was smaller than that without ultrasonic vibration, and the difference between contact angles decreased with the increase of temperature. In addition, the frequency of ultrasonic vibration had a significant effect on the wettability. The intermetallic compound (IMC) layer was broken by 250 GHz ultrasonic vibration. However, low-frequency ultrasonic vibration was not enough to break the IMC layer, and the influence on interface was mainly reflected in promoting the spreading of precursor film and the interface reaction. In addition, the experimental results at different temperatures showed that ultrasonic vibration improved the wettability. The wetting promotion mechanism: ultrasonic vibration introduced alternating pressure and tension, which accelerated the diffusion of atoms, promoted the interface reaction. And ultrasonic vibration broke the reaction layer and promoted the dissolution and diffusion between solid-liquid atoms, the wettability of Sn /Cu system was improved.

Microstructure and mechanical properties of BT/PVTC composite ferroelectric thin films.

Ferroelectric ceramic polymer composites have become the preferred electrocaloric materials due to their light weight and high polarization strength. But the mechanical properties were desired to be improved. In this study, the polyvinylidene fluoride trifluoro ethylene chloride (PVTC) and barium titanate (BT) composites were prepared, and the microstructure and mechanical properties were investigated by molecular dynamics simulations and experiments. It was found that with the increase of BT ceramic content in the composites, the yield stress is significantly reduced, which can be reduced by 16.07%. By comparing with the experimental data, the agglomeration and stress mechanism of the composites were proposed. The microstructure of the composite was analyzed using radial distribution function, self-diffusion coefficient, and glass transition temperature. The agglomeration mechanism of the composite was revealed from the microscopic point of view, and the rationality of the agglomeration behavior was verified by experiments. The calculations were performed by Material Studio 2019 software and the COMPASS force field was adopted.

Combining experiments and molecular dynamics simulations to investigate the effects of water on the structure and mechanical properties of a coal gangue-based geopolymer

The effects of water on the structure and mechanical properties of a coal gangue-based geopolymer were investigated experimentally and compared with the results of molecular dynamics simulations. The chemical composition and crystalline phases of the raw materials were analyzed via X-ray fluorescence and X-ray diffraction (XRD) after 28 days of curing, and the mechanical properties were tested. Molecular structure models for H2O/Al ratios of 2.5, 3, and 3.5 were established using molecular dynamics simulation software, and structural optimization and molecular dynamics simulations were performed under the universal force field. Based on the obtained results, the energy and temperature change curves, simulated XRD spectrum, radial distribution function, hydrogen bonding, mean squared displacement, and mechanical properties of the amorphous geopolymer were analyzed. The rationality of the molecular model was verified through comparison with the results of the molecular dynamics simulations and experiments, and as the H2O/Al ratio increased within a given range, the energy and temperature stability time of the system are decreased, the area of the dispersion peak is decreased, the amorphous phase is increased, the diffusion degree of Si and Al in the system is decreased, the length of Si-O bond, Al-O bond, H-O bond and O-O bond is shortened, and the structure is more stable. The mechanical properties obtained from the experiment were also improved.

Hydrogen bond networks and wrinkles in graphene oxide/nitrile butadiene rubber composites for enhancement of damping capability: Molecular simulation and experimental study

By combining molecular dynamics (MD) simulation and experiments, this work describes a systematic, quantitative study on the nanoscale damping of nitrile butadiene rubber (NBR) by adding graphene oxide (GO) with different oxidation degrees. Using MD simulation, the proposed two-component solubility parameters predict that GO2 (O wt %, 17.05%) and NBR have excellent thermodynamic compatibility. GO2/NBR system shows the largest molar concentration of intermolecular hydrogen bonds and the lowest free volume fraction and mean square displacement. GO2 presents a strong adsorption effect on NBR polymer chains. Meanwhile, the green preparation method of reduced graphene oxide has been developed for improving damping properties of reduced graphene oxide/nitrile butadiene rubber (RGO/NBR) composites. The prepared RGO/NBR composites with tailor-made oxidation degrees are adopted to validate the theoretical prediction by MD simulation. Fourier transform infrared spectroscopy verifies that hydrogen bond networks exist between GO and NBR polymer chains. Two main factors, the number of intermolecular hydrogen bonds and the degree of wrinkles of GO sheets dominate the damping performance of the composites. The results indicate that when the GO oxidation degree is about 17.05%, the damping capability of GO/NBR composites is maximum improved. These results pave the way for the environmentally modifying interface to design high performance GO/rubber composites.

Two legume fatty acid amide hydrolase isoforms with distinct preferences for microbial- and plant-derived acylamides

Fatty acid amide hydrolase (FAAH) is a widely conserved amidase in eukaryotes, perhaps best known for inactivating N-acylethanolamine lipid mediators. However, FAAH enzymes hydrolyze a wide range of acylamide substrates. Analysis of FAAHs from multiple angiosperm species revealed two conserved phylogenetic groups that differed in key conserved residues in the substrate binding pocket. While the foundation group of plant FAAHs, designated FAAH1, has been studied at the structural and functional level in Arabidopsis thaliana, nothing is known about FAAH2 members. Here, we combined computational and biochemical approaches to compare the structural and enzymatic properties of two FAAH isoforms in the legume Medicago truncatula designated MtFAAH1 and MtFAAH2a. Differences in structural and physicochemical properties of the substrate binding pockets, predicted from homology modeling, molecular docking, and molecular dynamic simulation experiments, suggested that these two FAAH isoforms would exhibit differences in their amidohydrolase activity profiles. Indeed, kinetic studies of purified, recombinant MtFAAHs indicated a reciprocal preference for acylamide substrates with MtFAAH1 more efficiently utilizing long-chain acylamides, and MtFAAH2a more efficiently hydrolyzing short-chain and aromatic acylamides. This first report of the enzymatic behavior of two phylogenetically distinct plant FAAHs will provide a foundation for further investigations regarding FAAH isoforms in legumes and other plant species.

A Dual‐Functional Organic Electrolyte Additive with Regulating Suitable Overpotential for Building Highly Reversible Aqueous Zinc Ion Batteries

AbstractAqueous zinc ion batteries (AZIBs) with high safety, low cost, and eco‐friendliness advantages show great potential in large‐scale energy storage systems. However, their practical application is hindered by low Columbic efficiency and unstable zinc anode resulting from the side reactions and deterioration of zinc dendrites. Herein, tripropylene glycol (TG) is chosen as a dual‐functional organic electrolyte additive to improve the reversibility of AZIBs significantly. Importantly, ab initio molecular dynamics theoretical simulations and experiments such as in situ electrochemical impedance spectroscopy, and synchrotron radiation‐based in situ Fourier transform infrared spectroscopy confirm that TG participates in the solvation sheath of Zn2+, regulating overpotential and inhibiting side reactions; meanwhile, TG inhibits the deterioration of dendrites and modifies the direction of zinc deposition by constructing an adsorbed layer on the zinc anode. Consequently, a Zn‐MnO2 full cell with TG electrolyte exhibited a specific capacity of 124.48 mAh g‐1 after 1000 cycles at a current density of 4 A g‐1. This quantitative regulation for suitable solvation sheath and adsorbed layer on zinc anode, and its easy scalability of the process can be of immediate benefit for the dendrite‐free, high‐performance, and low‐cost energy storage systems.

IDH3γ functions as a redox switch regulating mitochondrial energy metabolism and contractility in the heart

Redox signaling and cardiac function are tightly linked. However, it is largely unknown which protein targets are affected by hydrogen peroxide (H2O2) in cardiomyocytes that underly impaired inotropic effects during oxidative stress. Here, we combine a chemogenetic mouse model (HyPer-DAO mice) and a redox-proteomics approach to identify redox sensitive proteins. Using the HyPer-DAO mice, we demonstrate that increased endogenous production of H2O2 in cardiomyocytes leads to a reversible impairment of cardiac contractility in vivo. Notably, we identify the γ-subunit of the TCA cycle enzyme isocitrate dehydrogenase (IDH)3 as a redox switch, linking its modification to altered mitochondrial metabolism. Using microsecond molecular dynamics simulations and experiments using cysteine-gene-edited cells reveal that IDH3γ Cys148 and 284 are critically involved in the H2O2-dependent regulation of IDH3 activity. Our findings provide an unexpected mechanism by which mitochondrial metabolism can be modulated through redox signaling processes.

The charge regulation of surfactants on the rock surface in nanoconfinement: A reaction-coupling fluid density functional theory study

The surface charge density and ζ potential of rock play an essential role in chemical enhanced oil recovery (CEOR), but the electrochemical properties of rock surfaces are difficult to predict under different reservoir conditions. Therefore, a new method was proposed combining fluid density functional theory (fluid DFT) and the surface reaction model. The surface charge density and ζ potential of silica pores under different conditions were predicted, in which the effects of pH, pore size (d), surfactant chain length (N), surfactant type, and concentration on the charge regulation of silica pores were thoroughly investigated. The surface tends to be more negatively charged with increasing pH and surfactant concentration. Moreover, the pore size effect is not negligible in charge regulation, but there is a critical pore size (CPS) that decreases as the surfactant concentration and pH increase. The difference between anionic and cationic surfactants is also investigated, which display different behaviors under nanoconfinements. The anionic surfactants’ behavior is similar to that of the simple salt. Furthermore, the ζ potential of silica pores increased as the surfactant concentration increased due to electrostatic screening, which is consistent with the results of molecular dynamics (MD) simulations and experiments.

FERM domains recruit ample PI(4,5)P2s to form extensive protein-membrane attachments

The four-point-one ezrin-radixin-moesin homology (FERM) protein domain is a multifunctional protein-lipid binding site, constituting an integral part of numerous membrane-associated proteins. Its interaction with the lipid phosphatidylinositol-4,5-bisphosphate (PIP2), located at the inner leaflet of eukaryotic plasma membranes, is important for localization, anchorage, and activation of FERM-containing proteins. FERM-PIP2 complexes structurally determined so far exclusively feature a 1:1 binding stoichiometry of protein and lipid, with a few basic FERM residues neutralizing the −4 charge of the bound PIP2. Whether this picture from static crystal structures also applies to the dynamic interaction of FERM domains on PIP2 membranes is unknown. We here quantified the stoichiometry of FERM-PIP2 binding in a lipid bilayer using atomistic molecular dynamics simulations and experiments on solid supported membranes for the FERM domains of focal adhesion kinase and ezrin. In contrast to the structural data, we find much higher average stoichiometries of FERM-PIP2 binding, amounting to 1:3 or 1:4 ratios, respectively. In simulations, the full set of basic residues at the membrane interface, 7 and 15 residues for focal adhesion kinase and ezrin, respectively, engages in PIP2 interactions. In addition, Na ions enter the FERM-membrane binding interface, compensating negative PIP2 charges in case of high charge surpluses from bound PIP2. We propose the multivalent binding of FERM domains to PIP2 in lipid bilayers to significantly enhance the stability of FERM-membrane binding and to render the FERM-membrane linkage highly adjustable.

Fast Ion Transfer Associated with Dehydration and Modulation of Hydration Structure in Electric Double-Layer Capacitors Using Molecular Dynamics Simulations and Experiments

Carbon materials, such as graphite and activated carbon, have been widely used as electrodes in batteries and electric double-layer capacitors (EDLCs). Graphene, which has an extremely thin sheet-like structure, is considered as a fundamental carbon material. However, it was less investigated as an electrode material than graphite and activated carbons. This is because graphene is a relatively new material and is difficult to handle. However, using graphene electrodes can enhance the performance of nanodevices. Here, the performance of EDLCs based on single-layer and bilayer graphene electrodes in LiCl, NaCl, and KCl aqueous electrolyte solutions was evaluated using cyclic voltammetry, and the charging mechanism was evaluated using molecular dynamics simulations. KCl aqueous solution provided the highest capacitance compared to LiCl and NaCl aqueous solutions in the case of single-layer graphene electrodes. In contrast, the dependence of the capacitance on the ion species was hardly observed in the case of bilayer graphene. This indicates that Li and Na ions also contributed to the capacitances. The high EDLC performance can be attributed to the fast ion transfer promoted by the dehydration and modification of the second hydration shell on the bilayer graphene because of the relatively strong interaction of ions with the bilayer graphene.

Exploring ZnO/Montmorillonite photocatalysts for the removal of hazardous RhB Dye: A combined study using molecular dynamics simulations and experiments

Photocatalytic degradation of pollutants by nanocomposites is one of the most interesting methods used around the world. However, it is difficult for photocatalysts to provide excellent absorption of the photons of light, and at the same time recombination of the photogenerated electron-hole and agglomeration of the nanoparticles is applicable. Therefore, a catalyst is fulfilling these criteria by supporting on clay particles, such as ZnO/Montmorillonite (ZnO/Mt) nanocomposite which is synthesized in the present work by simple co-precipitation approach. Assessing the efficiency of the Rhodamine B (RhB) photocatalytic breakdown process is showed that the ZnO/Mt photocatalyst exhibited better photocatalytic performance in comparison to pure ZnO. The enhanced photocatalytic performance of the ZnO/Mt photocatalyst is attributed to the beneficial interaction between montmorillonite and ZnO nanoparticles. Further, theoretical analysis is conducted to examine the RhB dye adsorption on the ZnO/Mt photocatalyst. At the first, all used compounds are optimized by DFT-D calculations; the HOMO/LUMO and the total energy are also obtained. Then, the molecular dynamic (MD) simulation is used for ZnO adsorption on Montmorillonite (Mt) by using Monte Carlo adsorption locator module. After forming nanocomposite, the adsorption energy of RhB (Ead) on ZnO/Mt is applied, indicating that the adsorption process is a result of negative interaction energy. Additionally, the energy required for RhB to adsorb on ZnO/Mt is found to be greater than the energy required for RhB to adsorb on Mt alone.