Monte Carlo Dynamics Simulations Research Articles

Effect of molecular structure on the dynamics and viscoelasticity of vitrimers

Vitrimers are a class of dynamic polymer networks that perform bond-exchange reactions (BERs) under environmental stimuli while preserving network connectivity. The viscoelastic properties of vitrimers are not only dependent on the kinetics of BERs, but also the architectures of polymer matrix. Here, we investigate the influence of polymer architectures on the dynamics and linear viscoelasticity of vitrimers through varying the sticker (reactive bead) distribution in the precursor chain and the BERs energy barrier (Ub) by performing hybrid molecular dynamics-Monte Carlo simulations. Increasing Ub, vitrimers with block and gradient distributions exhibit considerably faster relaxations of chain ends, Rouse mode, and stress and lower zero-shear viscosity than the analogs with random and uniform distributions, in qualitative agreement with the predictions of the sticky Rouse model. In contrast, the distribution of stickers has a small influence on the relaxation of dynamic bonds regardless of the Ub value. By comparing the molecular structures of vitrimers with different distributions of stickers, we find that the molecular defects, especially the relatively longer dangling end in block and gradient distributions, impair the effect of dynamic bonds on the dynamics and viscoelasticity of vitrimers. This suggests that the dangling defects can be leveraged for further development of recyclable and healable materials with fast stress relaxation and improved flowability.

Dynamical investigation of NinAgm (n + m = 147, 309, 561) nanoalloys with core–shell orderings

ABSTRACT The structures and dynamical properties of core–shell bimetallic Ni-Ag nanoalloys varying with different sizes and compositions have been studied using Monte Carlo (MC) and Molecular Dynamic (MD) simulations. We have considered the compositions in which the size of the core increases while the total number of atoms is fixed. In this sense, two (Ni13Ag134, Ni55Ag92), three (Ni13Ag296, Ni55Ag254, Ni147Ag162) and four (Ni13Ag548, Ni55Ag506, Ni147Ag414 and Ni309Ag252) compositions were considered for 147, 309 and 561 atoms, respectively. Highly symmetric Mackay icosahedral structures with centred symmetric cores appear for these specific sizes and compositions. Also, smaller Ni atoms tend to occupy the core and Ag atoms prefer to segregate to the surface of the nanoalloy due to its lower surface and cohesive energy. Then, the lowest energy structures obtained by Basin Hopping MC simulations were used as initial configurations for melting simulations. The transitions between different chemical ordering patterns with increasing temperature are possible in these systems while they are still in the solid state. Although there are clear differences in the melting process of the compositions with increasing size of the core, for all cases, surface melting occurs indicating that the Ag shell melts before the inner Ni core.

Adsorption and Diffusion Properties of Gas in Nanopores of Kerogen: Insights from Grand Canonical Monte Carlo and Molecular Dynamics Simulations

Investigating the adsorption and diffusion processes of shale gas within the nanopores of kerogen is essential for comprehending the presence of shale gas in organic matter of shale. In this study, an organic nanoporous structure was constructed based on the unit structure of Longmaxi shale kerogen. Grand canonical Monte Carlo and molecular dynamics simulation methods were employed to explore the adsorption and diffusion mechanisms of pure CH4, CO2, and N2, as well as their binary mixtures with varying mole fractions. The results revealed that the physical adsorption characteristics of CH4, CO2, and N2 gases on kerogen adhered to the Langmuir adsorption law. The quantity of adsorbed gas molecules increased with rising pressure but decreased with increasing temperature. The variation in the heat of adsorption was also analyzed. Under identical temperature and pressure conditions, the adsorption of CH4 increased with higher mole fractions of CH4, whereas it decreased with greater mole fractions of CO2 and N2. Notably, CO2 molecules exhibited a robust interaction with kerogen molecules compared to the adsorption properties of CH4 and N2. Furthermore, the self-diffusion coefficient of gas within kerogen nanopores gradually decreased with increasing pressure or decreasing temperature. The diffusion capacity of gas molecules followed the descending order N2 > CH4 > CO2 under the same pressure and temperature conditions.

Modeling segregated solutes in plastically deformed alloys using coupled molecular dynamics-Monte Carlo simulations

A microscopic understanding of the complex solute-defect interaction is pivotal for optimizing the alloy’s macroscopic mechanical properties. Simulating solute segregation in a plastically deformed crystalline system at atomic resolution remains challenging. The objective is to efficiently model and predict a physically informed segregated solute distribution rather than simulating a series of diffusion kinetics. To address this objective, we coupled molecular dynamics (MD) and Monte Carlo (MC) methods using a novel method based on virtual atoms technique. We applied our MD-MC coupling approach to model off-lattice carbon (C) solute segregation in nanoindented Fe-C samples containing complex dislocation networks. Our coupling framework yielded the final configuration through efficient parallelization and localized energy computations, showing C Cottrell atmospheres near dislocations. Different initial C concentrations resulted in a consistent trend of C atoms migrating from less crystalline distortion to high crystalline distortion regions. Besides unraveling the strong spatial correlation between local C concentration and defect regions, our results revealed two crucial aspects of solute segregation preferences: (1) defect energetics hierarchy and (2) tensile strain fields near dislocations. The proposed approach is generic and can be applied to other material systems as well.

Memristive feature and mechanism induced by laser-doping in defect-free 2D semiconductor materials

Memristors as non-volatile memory devices have gained numerous attentions owing to their advantages in storage, in-memory computing, synaptic applications, etc. In recent years, two-dimensional (2D) materials with moderate defects have been discovered to exist memristive feature. However, it is very difficult to obtain moderate defect degree in 2D materials, and studied on modulation means and mechanism becomes urgent and essential. In this work, we realized memristive feature with a bipolar switching and a configurable on/off ratio in a two-terminal MoS2 device (on/off ratio ~100), for the first time, from absent to present using laser-modulation to few-layer defect-free MoS2 (about 10 layers), and its retention time in both high resistance state and low resistance state can reach 2 × 104 s. The mechanism of the laser-induced memristive feature has been cleared by dynamic Monte Carlo simulations and first-principles calculations. Furthermore, we verified the universality of the laser-modulation by investigating other 2D materials of TMDs. Our work will open a route to modulate and optimize the performance of 2D semiconductor memristive devices.

Physisorption or chemisorption: Insight from AI computing model based on DFT, MC/MD-simulation for prediction of MOF-based inhibitor adsorption on Cu in brine solution

This study investigates the dynamics of cerium metal organic framework (Ce-MOF) adsorption on the Cu surface in brine solution. This research integrates computational modelling based on Density Functional Theory (DFT), Monte Carlo (MC), and Molecular Dynamics (MD) simulations for enhanced predictive modelling. Additionally, by the utilization of the Dmol3 module within Biovia materials studio software, DFT calculations /geometric configurations through the Double Numerical plus d-functions (DND) were achieved. Notably, the results demonstrate a robust negative adsorption energy (−363.54 kcal/mol), indicating a highly stable interaction leading to the formation of a protective film on the metal surface. The study also proposes a corrosion inhibition mechanism involving physical and chemical barriers. The findings not only contribute to fundamental corrosion science but also propose innovative strategies for designing MOF-based inhibitors tailored to specific environmental conditions. This research introduces a novel perspective by combining theoretical calculations, and simulation models for predicting inhibitor behavior, fostering advancements in corrosion protection strategies.

Molecular Dynamics Simulation of Methane Adsorption and Diffusion

To study the adsorption and diffusion mechanism of low-rank coal at the microscopic level, samples of Fukang low-rank coal were collected, and the elemental composition, carbon type distribution and functional group type of the Fukang low-rank coal structure were determined by elemental analysis (Ea), Fourier-transform interferometric radiometer (FTIR), X-ray photoelectron spectroscopy (XPS) and 13C nuclear magnetic resonance (13C NMR) experiments to construct a 2D molecular structure of the coal and a 3D macromolecular structure model. The adsorption and diffusion characteristics of methane were researched by giant regular Monte Carlo (GCMC) and molecular dynamics (MD) simulation methods. The results showed that the excess adsorption amount of methane increased and then decreased with the increase in pressure. The diffusion of methane showed two stages with increasing pressure: a sharp decrease in the diffusion coefficient from 0.5 to 5.0 MPa and a slow decrease in the diffusion coefficient from 5.0 to 15.0 MPa. The lower the pressure, the larger the effective radius of the CH4 and C atoms, and the higher the temperature, the more pronounced the diffusion and the larger the effective radius.

Refinement of Kelvin equation for condensation of water in CSH slits based on molecular simulation

The adsorption and condensation of water molecules in the pores of cementitious materials play a crucial role in the mechanical performance and durability of concrete. The Kelvin equation is generally employed to describe the water condensation in porous materials. However, it requires modification for condensation behavior in nano and micro scales of pores. In the present work, various widths of slit models for several cementitious minerals were established. The adsorption isotherms in slit pores were calculated using the hybrid of Grand Canonical Monte Carlo and Molecular Dynamics simulations, obtaining the relationship between the critical pressures for condensation and pore sizes. Then, a modified Kelvin equation was proposed, with discussion on a new reasonable method for determining the real thickness of adsorbed water film. The results demonstrate that condensation will occur in the slits within the critical width range, which promotes the surface adsorption to achieve complete adsorption. Therefore, the location of the interface between the adsorbed water film and condensed water bulk is fixed in the same mineral during condensation. The modified Kelvin equation shows higher accuracy than traditional Kelvin equations at the nano and micro scale. This work promotes a deeper understanding of the interaction mechanism of water with cementitious minerals and inspires more fundamental realization in the design of concrete durability.

Ab initio exploration of modified carbon nanotubes as potential corrosion inhibitors

In order to develop novel unexplored potential corrosion inhibitors, covalently modified single-walled carbon nanotubes (SWCNT) via benzoic (–PhCOOH) and aniline (–PhNH2) groups are being investigated as corrosion inhibitors for the first time. Utilizing a comprehensive approach, this study employed density functional theory (DFT), Monte Carlo (MC), and molecular dynamics simulations (MD) to assess the adsorption behavior of modified nanotubes as corrosion inhibitors on the Cu(111) surface within a simulated aqueous HCl corrosion medium. The results provided molecular information on the adsorption capability, geometry adsorption centers, and adsorption energies (Eads) of carbon nanotubes on the surface of Cu(111). The adsorption energy values unveiled robust interactions between SWCNT–PhCOOH and SWCNT–PhNH2 inhibitors and the Cu(111) surface, suggesting a highly effective corrosion protection mechanism. The calculated Eads values exhibited notable ranges, spanning from –260.82 to –308.18 kcal/mol for SWCNT–PhCOOH and –220.92 to –261.01 kcal/mol for SWCNT–PhNH2 with the maximum probability values, representing the most favorable adsorption scenarios, determined to be –292.96 and –229.39 kcal/mol, respectively. A key insight from Monte Carlo simulations underscored the inherent spontaneity of the adsorption process, corroborated by the consistently negative Eads values. These findings collectively underscore the substantial affinity of the inhibitors to the copper surface, contributing to a deeper comprehension of their corrosion inhibition capabilities.

Activity-driven chromatin organization during interphase: Compaction, segregation, and entanglement suppression

In mammalian cells, the cohesin protein complex is believed to translocate along chromatin during interphase to form dynamic loops through a process called active loop extrusion. Chromosome conformation capture and imaging experiments have suggested that chromatin adopts a compact structure with limited interpenetration between chromosomes and between chromosomal sections. We developed a theory demonstrating that active loop extrusion causes the apparent fractal dimension of chromatin to cross-over between two and four at contour lengths on the order of 30 kilo-base pairs. The anomalously high fractal dimension [Formula: see text] is due to the inability of extruded loops to fully relax during active extrusion. Compaction on longer contour length scales extends within topologically associated domains (TADs), facilitating gene regulation by distal elements. Extrusion-induced compaction segregates TADs such that overlaps between TADs are reduced to less than 35% and increases the entanglement strand of chromatin by up to a factor of 50 to several Mega-base pairs. Furthermore, active loop extrusion couples cohesin motion to chromatin conformations formed by previously extruding cohesins and causes the mean square displacement of chromatin loci during lag times ([Formula: see text]) longer than tens of minutes to be proportional to [Formula: see text]. We validate our results with hybrid molecular dynamics-Monte Carlo simulations and show that our theory is consistent with experimental data. This work provides a theoretical basis for the compact organization of interphase chromatin, explaining the physical reason for TAD segregation and suppression of chromatin entanglements which contribute to efficient gene regulation.

Molecular Simulation Studies of Pharmaceutical Pollutant Removal (Rosuvastatin and Simvastatin) Using Novel Modified-MOF Nanostructures (UIO-66, UIO-66/Chitosan, and UIO-66/Oxidized Chitosan).

The ubiquitous presence of pharmaceutical pollutants in the environment significantly threatens human health and aquatic ecosystems. Conventional wastewater treatment processes often fall short of effectively removing these emerging contaminants. Therefore, the development of high-performance adsorbents is crucial for environmental remediation. This research utilizes molecular simulation to explore the potential of novel modified metal-organic frameworks (MOFs) in pharmaceutical pollutant removal, paving the way for the design of efficient wastewater treatment strategies. Utilizing UIO-66, a robust MOF, as the base material, we developed UIO-66 functionalized with chitosan (CHI) and oxidized chitosan (OCHI). These modified MOFs' physical and chemical properties were first investigated through various characterization techniques. Subsequently, molecular dynamics simulation (MDS) and Monte Carlo simulation (MCS) were employed to elucidate the adsorption mechanisms of rosuvastatin (ROSU) and simvastatin (SIMV), two prevalent pharmaceutical pollutants, onto these nanostructures. MCS calculations demonstrated a significant enhancement in the adsorption energy by incorporating CHI and OCHI into UIO-66. This increased ROSU from -14,522 to -16,459 kcal/mol and SIMV from -17,652 to -21,207 kcal/mol. Moreover, MDS reveals ROSU rejection rates in neat UIO-66 to be at 40%, rising to 60 and 70% with CHI and OCHI. Accumulation rates increase from 4 Å in UIO-66 to 6 and 9 Å in UIO-CHI and UIO-OCHI. Concentration analysis shows SIMV rejection surges from 50 to 90%, with accumulation rates increasing from 6 to 11 Å with CHI and OCHI in UIO-66. Functionalizing UIO-66 with CHI and OCHI significantly enhanced the adsorption capacity and selectivity for ROSU and SIMV. Abundant hydroxyl and amino groups facilitated strong interactions, improving performance over that of unmodified UIO-66. Surface functionalization plays a vital role in customizing the MOFs for pharmaceutical pollutant removal. These insights guide next-gen adsorbent development, offering high efficiency and selectivity for wastewater treatment.

Structural distortion and dynamical electron correlation driven enhanced ferromagnetism in Ni-doped two-dimensional Fe5GeTe2 beyond room temperature

Achieving beyond room-temperature ferromagnetism in two-dimensional (2D) magnets is immensely desirable for spintronic applications. Fe5GeTe2 is an exceptional van der Waals metallic ferromagnet due to its tunable physical properties and relatively higher Curie temperature ( TC ) than other 2D magnets. Using density functional theory combined with dynamical electron correlation and Monte Carlo simulations, we find the TC of (Fe 1−δ Ni δ)5 GeTe2 monolayer can increase up to ∼400 K at δ∼0.20 (δ: fractional occupation). Two specific Fe sublattices are identified to be the most energetically preferred sites to host Ni. Exchange interactions between particular Fe pairs play a dominating role in controlling TC , influenced by the dopant-induced structural distortions. Dynamical electron correlation induces site- and orbital-specific quasi-particle mass of Fe-d states with varying Ni concentrations. This work provides fundamental insights into 2D magnetism as an interplay of structural and electronic aspects and would guide to tailoring exciting magnetic phenomena in similar systems.

Simulation, Structural, Thermal and Mechanical Properties of the FeTiTaVW High Entropy Alloy

Developing new materials to be applied in extreme environments is an opportunity and a challenge for the future. High entropy alloys are new materials that seem promising approaches to work in nuclear fusion reactors. In this work, FeTaTiVW high entropy alloys were developed and characterized with Molecular Dynamic and Hybrid Molecular Dynamic Monte Carlo simulations. The simulation results show that phase separation originates a lower potential energy per atom and a high level of segregation compared to those of a uniform solid solution. Moreover, the experimental diffractogram of the milled powder shows the formation of a body-centred cubic-type structure and the presence of TiO2. In addition, the microstructure of the consolidated material evidenced three phases: W-rich, Ti-rich, and a phase with all the elements. This phase separation observed in the microstructure agrees with the Hybrid Molecular Dynamic Monte Carlo simulation. Moreover, the consolidated material’s thermal conductivity and specific heat are almost constant from 25 °C to 1000 °C, and linear expansion increases with increasing temperature. On the other hand, specific heat and thermal expansion values are in between CuCrZr and W values (materials chosen for the reactor walls). The FeTaTiVW high entropy alloy evidences a ductile behaviour at 1000 °C. Therefore, the promising thermal properties of this system can be attributed to the multiple phases and systems with different compositions of the same elements, which is exciting for future developments.

Computational analysis of anionic dyes adsorption on the kaolinite (001) surface: Combination of quantum chemical calculations and molecular simulation methods

Clay minerals are increasingly used to remove dyes from wastewater. In recent times, computational simulation methods have become indispensable for investigating the adsorption mechanisms of dyes on clay surfaces at the molecular level. This study investigates the adsorption features of two acid dyes, namely acid blue 25 (AB25) and acid red 88 (AR88), on the (001) surface of kaolinite in an aqueous medium using density functional theory (DFT), Monte Carlo (MC), and molecular dynamics (MD) simulations. Quantum chemical parameters (QCPs) show that the AB25 molecule exhibits higher reactivity compared to the AR88 molecule. As well, analysis of the sigma profile reveals a moderate polarity of the two dye molecules studied in comparison with the water molecule. The low-energy adsorption configuration of AB25 and AR88 molecules show that each molecule is oriented parallel to the (001) surface of kaolinite over short distances. The adsorption energies indicate that the kaolinite (001) surface has high affinity towards AB25 in comparison with the AR88 molecule (Eads(AB25) = -926.01 Kcal.mol−1; Eads(AR88) = -742.08 Kcal.mol−1), which was supported by analysis of the self-diffusion coefficient (SDC) values (SDCAB25 = 7.79 × 10-10 m2.s−1; SDCAR88 = 1.4 × 10-9 m2.s−1). Additionally, calculation of the radial distribution function of the oxygen and nitrogen atoms of AB25 and AR88 molecules show the contribution of these atoms in the chemical interactions that take place with the (001) surface of kaolinite. The adsorption mechanism of the investigated dye molecules may be influenced by both donor–acceptor and van der Waals interactions. The theoretical results from this study could be useful for better understanding the adsorption mechanisms of other acid dyes on clay minerals.

Computing solubility and thermodynamic properties of H2O2 in water

Hydrogen peroxide plays a key role in many environmental and industrial chemical processes. We performed classical Molecular Dynamics and Continuous Fractional Component Monte Carlo simulations to calculate thermodynamic properties of H2O2 in aqueous solutions. The quality of the available force fields for H2O2 developed by Orabi and English (2018) [67], and by Cordeiro (2014) [69] was systematically evaluated. To assess which water force field is suitable for predicting properties of H2O2 in aqueous solutions, four widely used water force fields were used, namely the TIP3P, TIP4P/2005, TIP5P-E, and a modified TIP3P force field. While the computed densities of pure H2O2 in the temperature range of 253 - 353 K using the force field by Orabi & English are in excellent agreement with experimental results, the densities using the force field by Cordeiro are underestimated by 3%. The TIP4P/2005 force field in combination with the H2O2 force field developed by Orabi & English can predict the densities of H2O2 aqueous solution for the whole range of H2O2 mole fractions in very good agreement with experimental results. The TIP4P/2005 force field in combination with either of the H2O2 force fields can predict the viscosities of H2O2 aqueous solutions for the whole range of H2O2 mole fractions in reasonably good agreement with experimental results. The computed diffusion coefficients for H2O2 and water molecules using the TIP4P/2005 force field with either of the H2O2 force fields are almost constant for the whole range of H2O2 mole fractions. Hydrogen bond analysis showed a steady increase in the number of hydrogen bonds with the solute concentrations in H2O2 aqueous solutions for all combinations except for the Cordeiro-TIP5P-E and Orabi-TIP5P-E systems, which showed a minimum at intermediate concentrations. The Cordeiro force field for H2O2 in combination with either of the water force fields can predict the Henry coefficients of H2O2 in water in better agreement with experimental values than the force field by Orabi & English.

Structural and dynamical equilibrium properties of hard board-like particles in parallel confinement.

We performed Monte Carlo and dynamic Monte Carlo simulations to model the diffusion of monodispersed suspensions composed of impenetrable cuboidal particles, specifically hard board-like particles (HBPs), in the presence of parallel hard walls. The impact of the walls was investigated by adjusting the size of the simulation box while maintaining constant packing fractions, fixed at η = 0.150, for systems consisting of HBPs with prolate, dual-shaped, and oblate geometries. We observed that increasing the distance between the walls led to the recovery of an isotropic bulk phase, while local particle organization near the walls remained stable. Due to their shape, oblate HBPs exhibit more efficient anchoring at wall surfaces compared to prolate shapes. The formation of nematic-like particle assemblies near the walls, confirmed by theoretical calculations based on density functional theory, significantly influenced local particle dynamics. This effect was particularly pronounced to the extent that a modest portion of cuboids near the walls tended to diffuse exclusively in planes parallel to the confinement, even more efficiently than observed in the bulk regions.

Biaxially strain-induced polymer crystallization studied by dynamic Monte Carlo simulations

Polymer crystallization under biaxial stretching is a basic process for rubber-tire strain-hardening performance as well as for plastic film formation. Its specific microscopic mechanism different from that under uniaxial stretching has not yet been systematically investigated. We conducted dynamic Monte Carlo simulations of biaxially strain-induced crystallization in half-half cross-stretched bulk polymers. We found small thermodynamic but significant kinetic differences between biaxially and uniaxially strain-induced polymer crystallizations under the same conditions of strains, temperatures and strain rates. Furthermore, the cross-stretching among neighboring polymers raises a constraint to lamellar thickening in biaxially strain-induced crystallization, which results in low crystallinity and small crystal sizes in agreement with experimental observations. Our simulations brought new insights into a better understanding of biaxially strain-induced polymer crystallization.

Highly selective PAN@MOFs composite nanofiber for removal of C4F7N/CO2 harmful decomposition products

Perfluoroisobutyronitrile (C4F7N) mixed with CO2 has emerged as a promising eco-friendly alternative to sulfur hexafluoride (SF6) in gas-insulated equipment (GIE). However, thermal or discharge faults in GIE inevitably lead to the generation of harmful decomposition by-products, necessitating their prompt removal to safeguard equipment operation and personnel safety. In this study, we propose a nanofiber composite material comprising polyacrylonitrile (PAN) as the base and multi-metal organic frameworks (MOFs) as the primary adsorbent material for removing typical decomposition components of C4F7N/CO2 gas mixture. Utilizing grand canonical Monte Carlo (GCMC) and molecular dynamics (MD) simulations, we elucidate the selective adsorption mechanisms. Experimental results show that PAN@HKUST-1(Cu) exhibits superior adsorption efficiency for fluorocarbon gases compared to PAN@MIL-101(Cr), while the latter demonstrates better performance for nitrile gases. The PAN@HKUST-1(Cu)/MIL-101(Cr) composite adsorbent effectively removes eight typical harmful decomposition products while minimally affecting C4F7N. Our findings suggest that PAN@HKUST-1(Cu)/MIL-101(Cr) nanofiber film holds promise as an adsorbent for C4F7N/CO2 based GIE.

Exploring cinnamon extract’s potential as a green corrosion inhibitor for X65 carbon steel in sulfuric acid: a comprehensive investigation

The effectiveness of cinnamon extract as an environmentally friendly corrosion inhibitor for X65 carbon steel (X65CSt) in a 1 mol/L H2SO4 solution was examined using electrochemical, chemical, and computational techniques. This inhibitor has many advantages, it is safe, environmentally friendly, harmless to human health, and economically feasible. The anticorrosion efficacy rises with rising the concentration of the cinnamon extract and reducing temperature and reaches 95.83% at 450 mg l−1 of cinnamon extract using potentiodynamic polarization. All the investigated methods confirm the anticorrosion ability of cinnamon extract as indicated by the reduced the corrosion current density values and mass loss as well as the greater charge transfer resistance. In addition, the values of the pitting potentials were also transformed in a more noble direction implying the resistance of pitting attack. The polarization technique categorized the cinnamon extract as a mixed inhibitor. The mechanism of inhibition was demonstrated in terms of adsorption of the main components of cinnamon extract onto the surface of X65CSt. of the adsorption of the main components of the cinnamon extract on the surface of the X65CSt and this adsorption is of combined type between both physical and chemical modes, as determined by the computed values of free energy of adsorption, which range between −46.96 and −37.42 kJ. mol−1. The adsorption is exposed to Langmuir isotherm. The four components of cinnamon extract were investigated through density functional theory, Monte Carlo, and Molecular dynamic simulation. The quantum parameters and the adsorption of these components on the Fe(110) reveals that cinnamaldehyde and cinnamic acid inhibitors are more effective as corrosion inhibitors.

Stability and Phase Transformations in Au–Pd Nanoparticles Studied by Means of Combined Monte Carlo and Molecular Dynamics Simulations

Stability and Phase Transformations in Au–Pd Nanoparticles Studied by Means of Combined Monte Carlo and Molecular Dynamics Simulations