Molecular Dynamics Method Research Articles

Properties of ethanol-based foamed asphalt binders using the molecular dynamics (MD) method

The molecular structure models of asphalt binder, ethanol additive, and ethanol-based foamed asphalt were constructed through the Molecular Dynamics (MD) method. The standard ethanol-based foamed asphalt model was employed to describe the modifier with its different compositions, including 10%, 20%, and 30% ethanol. The simulation calculations were done for the ethanol-based foamed asphalt molecular models under the NPT and NVT ensembles. The density, glass transition temperature, and radial distribution function of ethanol-based foamed asphalt molecular models were obtained to verify the rationalization of asphalt models and analyze the variation of density parameters with temperature and ethanol content for ethanol-based foamed asphalt molecular models. The results show that the simulated densities of the asphalt binder and three ethanol-based foamed asphalt molecular models remained constant with the increase of simulation steps. The simulated density values of basic and 10%-ethanol-based foamed asphalt molecular models are close to 0.9 g cm−3. The simulated densities of 20%-ethanol-based and 30%-ethanol-based foamed asphalt molecular models were 0.8 g cm−3 and 0.75 g cm−3. Meanwhile, the simulated density values of both asphalt binder and all ethanol-based foamed asphalt decreased with the increase in temperature and ethanol additive dosage. The glass transition temperatures of basic asphalt binder, 10%-ethanol-based, 20%-ethanol-based, and 30%-ethanol-based foamed asphalt occurred in the range of 275–295 K, 330–350 K, 330–350 K, and 320–340 K, respectively. In contrast, the glass transition temperature of ethanol-based foamed asphalt increased with the increase of ethanol additive dosage, indicating that adding ethanol additive significantly improved the high-temperature resistance of matrix asphalt. In the radial distribution function diagrams of all samples, the first strong peak appeared at 0.85–1.3 Å, and the second strong peak appeared at 1.95–2.35 Å. Moreover, both peaks increased with the increase of ethanol additive dosage, suggesting that the contact between ethanol molecules and asphalt molecules was closer with the rise of ethanol additive dosage.

Competitive adsorption of CH4/CO2 in shale nanopores during static and displacement process

During the development of shale gas, various issues such as low individual well production, rapid decline, limited reservoir control, and low recovery rates have arisen. Enhancing shale gas reservoir recovery rates has consistently been a focal point and challenge within the industry. Therefore, this paper employs molecular dynamic (MD) simulation methods to study the adsorption and diffusion characteristics of CH4/CO2 at different temperatures and mixing ratios. It compares the effects of temperature and CH4/CO2 molar ratio changes on the selectivity coefficient, adsorption capacity, and diffusion coefficient of CH4/CO2. The paper also plots the displacement interface and the function of CH4/CO2 injection/residual amounts over time. Furthermore, it analyzes the adsorption capacity of molecules on the graphene surface, the migration capacity of molecules in the slit, and the displacement process of CH4 by CO2 on the nanoscale, revealing the microscopic mechanism of CH4/CO2 competitive adsorption and displacement. The research results indicate that the influence of temperature on the selectivity coefficient is not significant, with an average decrease of 3% for every 20 K rise in temperature. Pressure has a more pronounced effect on the selectivity coefficient, with values around 1.4 at low pressures and around 1.2 at high pressures. Elevating the mole fraction of CO2 in the binary gas mixture results in an increase in the total adsorption amount and an accelerated variation of adsorption amount with pressure. As the CH4 mole fraction rises, the diffusion coefficient of CH4 increases, while the diffusion coefficient of CO2 diminishes with an increasing CO2 mole fraction. Under identical conditions, CO2 exhibits a stronger adsorption capacity over CH4 in shale organic nanopores, resulting in a concave moon-shaped displacement interface in the model. The larger the pre-adsorption pressure of CO2, the more intense the movement of CO2 along the graphene surface, and the faster the diffusion speed of CO2 along the wall. In a displacement pore (the pore space used to provide the displacement location or site) with a diameter of 3 nm, at smaller pressure differentials (≤10 MPa), the residual amount of CH4 remains relatively stable without substantial alteration. However, at a pressure differential of 20 MPa, the residual amount of CH4 decreases rapidly, and the displacement efficiency significantly improves.

Simulation Study on Defect Damage Behavior of Fe under Irradiation Environment

Abstract As a commonly used structural material in nuclear power plants, Reactor pressure vessel (RPV) steel is subjected to high-energy neutron irradiation from the reactor core for a long time, and the service environment is harsh. The accumulation of point defects (interstitial atoms and vacancies) generated by irradiation over a long period can seriously affect the microstructure of the material. The macroscopic properties of the material changed until the material failed, which threatened the safety and operation stability of nuclear power plants. This paper used the method of molecular dynamics to simulate the cascade collision process of Fe in the irradiation environment. The relationship between different factors and radiation damage defects was studied. Firstly, the quantity of the Frenkel pairs increases rapidly in the irradiation environment, and then recombination occurs after reaching the peak, which makes the quantity of the Frenkel pairs decrease rapidly. Finally, the quantity of Frenkel pairs is in a stable trend. When PKA energy and temperature increase, the higher the quantity of Frenkel pairs at the peak is, the higher the recombination rate of defects is. Meanwhile, the larger the cluster size of interstitial atoms and vacancies is, the greater the corresponding quantity of clusters is. As PKA energy increases, the quantity of residual Frenkel pairs at stability increases, while the number of residual Frenkel pairs at stability decreases with temperature. This is attributed to the intense thermal motion of molecules at high temperatures, resulting in the quantity of Frenkel pairs decreasing at the stable stage. Therefore, by simulating the irradiation damage process of Fe, the prediction of material irradiation damage under a neutron irradiation environment is provided, and the service life of materials can be provided with theoretical guidance.

Evaluating solubility, stability, and inclusion complexation of oxyresveratrol with various β-cyclodextrin derivatives using advanced computational techniques and experimental validation

Oxyresveratrol (OXY), a natural stilbenoid in mulberry fruits, is known for its diverse pharmacological properties. However, its clinical use is hindered by low water solubility and limited bioavailability. In the present study, the inclusion complexes of OXY with β-cyclodextrin (βCD) and its three analogs, dimethyl-β-cyclodextrin (DMβCD), hydroxypropyl-β-cyclodextrin (HPβCD) and sulfobutylether-β-cyclodextrin (SBEβCD), were investigated using in silico and in vitro studies. Molecular docking revealed two binding orientations of OXY, namely, 4′,6′-dihydroxyphenyl (A-form) and 5,7-benzenediol ring (B-form). Molecular Dynamics simulations suggested the formation of inclusion complexes with βCDs through two distinct orientations, with OXY/SBEβCD exhibiting maximum atom contacts and the lowest solvent-exposed area in the hydrophobic cavity. These results corresponded well with the highest binding affinity observed in OXY/SBEβCD when assessed using the MM/GBSA method. Beyond traditional simulation methods, Ligand-binding Parallel Cascade Selection Molecular Dynamics method was employed to investigate how the drug enters and accommodates within the hydrophobic cavity. The in silico results aligned with stability constants: SBEβCD (2060 M−1), HPβCD (1860 M−1), DMβCD (1700 M−1), and βCD (1420 M−1). All complexes exhibited a 1:1 binding mode (AL type), with SBEβCD enhancing OXY solubility (25-fold). SEM micrographs, DSC thermograms, FT-IR and 1H NMR spectra confirm the inclusion complex formation, revealing novel surface morphologies, distinctive thermal behaviors, and new peaks. Notably, the inhibitory impact on the proliferation of breast cancer cell lines, MCF-7, exhibited by inclusion complexes particularly OXY/DMβCD, OXY/HPβCD, and OXY/SBEβCD were markedly superior compared to that of OXY alone.

Molecular dynamics analysis of the effect of temperature on the internal structure transformation of polycrystalline 3 C-SiC nanoindentation

To investigate the structure changes of polycrystalline 3 C-SiC nanoindentation process and the influence of temperature effect on its changes, the nanoindentation experiments of polycrystalline 3 C-SiC are constructed by molecular dynamics method. The initial nanoindentation model of polycrystalline 3 C-SiC and diamond indenter is constructed based on the characteristics of Voronoi method in constructing close-packed spatial lattice. The temperature conditions of 300 K, 500 K, 800 K and 1000 K are selected to analyze the dislocation structure, number and length, internal atomic structure, grain boundary structure and deformation degree of polycrystalline 3 C-SiC during nano-indentation process. The stress and deformation of diamond indenter are analyzed. The results show that the higher the temperature, the higher the degree of dislocation stacking. Temperature has an effect on the internal variation of polycrystalline silicon carbide, particularly on the transverse size of the structure. The central force of the diamond becomes weaker and the force on either side becomes stronger. The temperature effect can change the stacking degree of dislocations, reduce the internal structure transformation rate of polycrystalline 3 C-SiC, and transform fewer discrete atoms and increase the number of cubic lattice atoms.

Crack propagation effects on the critical temperature degradation of superconducting Nb3Sn single crystal

The irreversible degradation of Nb3Sn critical performance caused by the crack propagation brings challenges to the reliability of Nb3Sn service equipment. In this paper, the crack propagation behavior of Nb3Sn single crystal was studied by molecular dynamics method. The results show that amorphous transformation occur in Nb3Sn samples with cracks under the applied loading conditions. On the basis of these results, the electronic structures of different regions in the cracked sample are studied by first principles method. The critical temperature response in this process is analyzed in combination with our proposed trans-scale electromechanical coupling model. The physical mechanism behind the critical temperature degradation caused by the transition between the cracked surface and the amorphous zone at the crack tip is discussed. Amorphous states and the crack surface destroy the special kind of bonding in the atom chain direction, inducing the electronic band structure distortions. The density of states curve of Nb3Sn no longer exhibits the characteristic peaks near the Fermi surface observed in cubic crystalline Nb3Sn. The intrinsic relationship between the crack propagation, the electronic structure evolution driven by the local atomic rearrangements, and the irreversible critical temperature degradation of cracked Nb3Sn is revealed by the given model. The results deepen the understanding of the electromechanical coupling behavior of Nb3Sn under complex deformation.

Thermal conductivity of irregularly shaped nanoparticles from equilibrium molecular dynamics

The computation of thermal conductivity for finite nanoparticulate systems, particularly those of irregular shapes, poses significant challenges. The nonequilibrium molecular dynamics (NEMD) methods has been extensively utilized in numerous prior studies for the computation of thermal conductivity of nanoparticles. One of our recent works (Dong et al 2021 Phys. Rev. B 103 035417) proposed that equilibrium molecular dynamics (EMD) methods can be used for the simulation of thermal conductivity of finite-scale systems and demonstrated their equivalence to NEMD methods. In this study, we investigated the application of the (EMD) approach for the computation of thermal conductivity in zero-dimensional nanoparticles. In our initial step, we merged both methodologies to substantiate the equivalence in thermal conductivity calculation for cube and cylinder nanoparticles. After filtering the data, we confirmed the usefulness of EMD for evaluating the thermal conductivity of zero-dimensional materials. The NEMD method faces challenges in accurately predicting thermal conductivity in nanoparticle systems with a varying cross-sectional area along the transport direction, whereas EMD methods can be utilized to estimate thermal conductivity when the volume is known. In a subsequent study, we used the state-of-the-art machine learning potential to calculate the thermal conductivity of spherical nanoparticles and compared the results with those obtained using the classical Tersoff potential. Ultimately, we predicted the thermal conductivity of nanoparticles with various geometries in all directions. Our findings collectively demonstrate the simplicity and effectiveness of employing EMD methods for calculating thermal conductivity in nanoparticle systems, thereby opening up new avenues for investigating thermal transport properties in particle systems as well as nanopders.

Molecular dynamics study of the temperature dependence of viscosity and thermal conductivity of molten salts FLiNaK and FLiNaK with LaF3 or NdF3

In this work, the temperature dependence of the viscosity and thermal conductivity of molten systems FLiNaK and FLiNaK-MeF3 (Me = La, Nd) was studied using the molecular dynamics method with Born-Mayer-Huggins potential. The dependencies were obtained in the temperature range of 800 < T < 1020 K, as well as for the concentration of lanthanide fluoride additives up to 15 mol.%. The temperature behavior of these kinetic properties is explained based on an MD model of dynamic ionic connectivity. The main contribution to the connectivity of pure FLiNaK ions is made by Li-F ion pairs, and in the presence of LaF3 and NdF3 dissolved in the salt mixture, the connectivity in the system is supplemented by ion pairs formed by lanthanides with fluorine. Both viscosity and thermal conductivity decrease with increasing temperature and rise when lanthanide trifluorides are added to the molten salt.

A Review on Investigating the Interactions between Nanoparticles and the Pulmonary Surfactant Monolayer with Coarse-Grained Molecular Dynamics Method.

Pulmonary drug delivery has garnered significant attention due to its targeted local lung action, minimal toxic side effects, and high drug utilization. However, the physicochemical properties of inhaled nanoparticles (NPs) used as drug carriers can influence their interactions with the pulmonary surfactant (PS) monolayer, potentially altering the fate of the NPs and impairing the biophysical function of the PS monolayer. Thus, the objective of this review is to summarize how the physicochemical properties of NPs affect their interactions with the PS monolayer. Initially, the definition and properties of NPs, as well as the composition and characteristics of the PS monolayer, are introduced. Subsequently, the coarse-grained molecular dynamics (CGMD) simulation method for studying the interactions between NPs and the PS monolayer is presented. Finally, the implications of the hydrophobicity, size, shape, surface charge, surface modification, and aggregation of NPs on their interactions with the PS monolayer and on the composition of biomolecular corona are discussed. In conclusion, gaining a deeper understanding of the effects of the physicochemical properties of NPs on their interactions with the PS monolayer will contribute to the development of safer and more effective nanomedicines for pulmonary drug delivery.

The improvement mechanism of styrene grafted nano-Al2O3 on the hydrophobicity of epoxy resin composites: Based on molecular dynamics and experimental research

In the environment with high humidity, water will penetrate into the epoxy resin, resulting in the deterioration of the electrical properties and the decreasing resistance for the heat and corrosion. This study aims to utilize styrene grafted Al2O3 to improve the wettability of the epoxy resin surface and reduce the infiltration of water molecules into the epoxy resin interior. Firstly, the effects of doping PS/Al2O3 on the internal structure of epoxy resin and the diffusion process of water molecules within it are analyzed through the method of molecular dynamics (MD). Subsequently, epoxy resin samples with mass fractions of 1%, 3%, and 5% are prepared, followed by testing for hydrophobicity, water absorption, and the quality of surface condensation under different temperature differentials. The results indicate that the PS/Al2O3 and epoxy resin exhibit a strong interaction, reducing the proportion of free volume fraction of epoxy resin, which lowers the diffusion rate of water molecules. To be specific, the nanoparticles capture water molecules by forming hydrogen bonds with them, limiting the displacement of water molecules and reducing the water absorption of the epoxy resin (maximum reduction of 87%). Moreover, the addition of PS/Al2O3 decreases the adhesion energy of the material surface to water molecules, increasing the static contact angle from 103.58 ° to 125.42 °. Additionally, the total weight of condensation droplets on the material surface is reduced (maximum reduction of 26.02%). These findings serve as a reference for modifying epoxy resin materials in hygrothermal environments.

An in silico study on human carcinogenicity mechanism of polybrominated biphenyls exposure

Polybrominated biphenyls (PBBs) are associated with an increased risk of thyroid cancer; however, relevant mechanistic studies are lacking. In this study, we investigated the mechanisms underlying PBB-induced human thyroid cancer. Molecular docking and molecular dynamics methods were employed to investigate the metabolism of PBBs by the cytochrome P450 enzyme under aryl hydrocarbon receptor mediation into mono- and di-hydroxylated metabolites. This was taken as the molecular initiation event. Subsequently, considering the interactions of PBBs and their metabolites with the thyroxine-binding globulin protein as key events, an adverse outcome pathway for thyroid cancer caused by PBBs exposure was constructed. Based on 2D quantitative structure activity relationship (2D-QSAR) models, the contribution of amino acid residues and binding energy were analyzed to understand the mechanism underlying human carcinogenicity (adverse effect) of PBBs. Hydrogen bond and van der Waals interactions were identified as key factors influencing the carcinogenic adverse outcome pathway of PBBs. Analysis of non-bonding forces revealed that PBBs and their hydroxylation products were predominantly bound to the thyroxine-binding globulin protein through hydrophobic and hydrogen bond interactions. The key amino acids involved in hydrophobic interactions were alanine 330, arginine 381 and lysine 270, and the key amino acids involved in hydrogen bond interactions were arginine 381 and lysine 270. This study provides valuable insights into the mechanisms underlying human health risk associated with PBBs exposure.

Applying machine learning to reveal the microscopic heat transfer mechanism of nanofluids as coolants

Nanofluids are considered as excellent coolants to optimize thermal management of electronic devices, where the nanoparticle morphology and the addition of surfactants can affect the thermal transport performance of nanofluids. Due to the limitations of high economic and computational cost in previous experimental and numerical simulation methods, the design of nanofluids urges for more efficient approaches. In this work, a novel machine learning framework coupled with molecular dynamics methods was proposed to model the multi-component mixing nanofluidic systems and explore the deep heat transfer mechanisms. Multi-input attribute point cloud dataset, dual channel sampling network and multi-nanoscale optimization scheme were used to improve the prediction performance of machine learning. The computational cost of the machine learning method is shortened by 36000 times compared with simulation methods. Moreover, our work can achieve up to 90 % prediction accuracy for surfactant adsorption properties. Furthermore, algorithm optimization strategy can improve the prediction accuracy of nanofluidic heat transfer performance by 40 %. The proposed framework has the potential to shorten the development cycle of nanofluidic design.

Hydrogen and silicon are the preferred light elements in Earth’s core

Hydrogen is an important light element in the Earth’s core for its high cosmochemical abundance and strong affinity to iron under core-formation conditions. Thus, constraining the core composition requires knowledge on the distribution of hydrogen between the liquid outer core and solid inner core. Here we investigate the chemical equilibrium of hydrogen at the inner-core boundary by calculating the chemical potential of hydrogen in solid and liquid iron-hydrogen alloys, respectively, using first-principles molecular dynamic simulations and neural network methods. We find that hydrogen partitions preferentially into the outer core and provides a major contribution to the density jump across the inner-core boundary. Combining geophysical constraints, mineral physics data, and chemical equilibrium, we evaluated light element abundances in the outer and inner cores simultaneously. Our results suggest hydrogen and silicon are the preferred light elements in the core, implying a relatively reduced environment during the Earth’s accretion and core-formation processes.

Molecular dynamic modeling and analysis of the sintering behaviors of GDC modified BSCF nanorods for rSOC oxygen electrode

Degradation including segregation and high stress related issues are significant challenges for reversible solid oxide cells (rSOCs), particularly concerning the oxygen electrode. Understanding the sintering preparation is crucial for enhancing the performance and reliability of the oxygen electrode under long-term dual-mode operation. In this study, the sintering process of Ba0.5Sr0.5Co0.8Fe0.2O3-δ nanorods anchored with Gd-doped CeO2 nanoparticles (GDC-BSCF-NR) was predicted by using molecular dynamics method. To optimize the sintering process, the stress distribution, A-site ion migration behavior and thermal properties of the composite electrode materials were analyzed at different sintering temperature, the effects of nanoparticle size were also investigated. Both thermal conductivity and thermal expansion increase with sintering temperature. The particle stress of the composites correlates positively with the diffusion coefficient of ions. The diffusion coefficients of surface and internal Ba/Sr ions increase by 6%–9% from 973 K to 1373 K, while stress increases by 19%–33 %. The diffusion coefficient of BSCF particles decrease by 15.1 % with an increase in GDC nanoparticle size, which is beneficial for suppressing Ba/Sr segregation.

Temperature dependence of tribological properties in NiTi shape memory alloy: A nanoscratching study

The molecular dynamics method was used to simulate nanoscratching of a monocrystalline NiTi shape memory alloy (SMA) under various temperatures. Parameters, including the normal force, tangential force, friction coefficient, contact area, scratching hardness, atomic displacement, atomic structure, and surface morphology, were comprehensively studied to understand the friction mechanism of the NiTi SMA during operation. It was verified that the temperature dependence of the tribological properties of the NiTi SMA is mainly attributed to the temperature dependence of the tangential force.The beginning temperature of the reverse martensitic transition (As) is the critical temperature for the transition of tribological properties. Below this temperature, the sliding contact region exhibits good normal/tangential projection symmetry, with the atoms on the contact surface arranged in order. A wide range of martensitic strain coordination occurs in the contact region, leading to a low friction coefficient and minimal wear. When the temperature exceeds this threshold, the asymmetry of the contact surface projection gradually increases. The atoms on the contact surface exhibit amorphous atomic characteristics, causing the influence domain of martensitic transformation of scratches to gradually decrease and the friction coefficient to increase. This study offers insights into the atomic-scale perspective for analyzing the temperature-dependent friction behavior of NiTi SMA induced by phase transition.

Aluminum oxide droplet collisions: Molecular dynamics study

In this work, the induced coalescence mechanism and dynamic contact behavior of alumina (Al2O3) droplets at different impact velocities were investigated for the first time from a microscopic point of view by molecular dynamics (MD) methods through the analysis of axial speed, shrinkage, neck radius ratio, contact force, temperature, kinetic energy, surface energy, and the amount of change in the internal energy of the droplets. The results show that the minimum speed at which collisional coalescence of Al2O3 droplets occurs is 30 m/s. When the speed is lower than 30 m/s, the droplets undergo bounce phenomena due to the Coulomb force. Under the high-speed impact, the inertia force of Al2O3 droplets acts less than the surface tension and viscous resistance. The droplets don’t get squashed in the whole collision process. For the different initial velocities, the magnitude of the contact force on a unilateral droplet during the collision process does not always increase with speed. When the collision speed is not higher than 400[Formula: see text]m/s, the contact force on the droplets eventually stabilizes at about 0.28[Formula: see text]Kcal/(mol⋅Å), whereas this value is about 0.36[Formula: see text]Kcal/(mol⋅Å) and about 0.5[Formula: see text]Kcal/(mol⋅Å) for the intervals from 500[Formula: see text]m/s to 700[Formula: see text]m/s and from 800[Formula: see text]m/s to 1000[Formula: see text]m/s, respectively. The increase of the droplet’s initial speed has a limited contribution to the temperature of the system after the collision, and the amount of loss of the total energy (the sum of kinetic energy, surface energy, and internal energy changes) becomes more pronounced, even up to about 20% when the speed reaches 900[Formula: see text]m/s. At the same time, we predicted the Al2O3 melting point and compared it with the standard melting point with an error of 2%, proving the accuracy of the model. This work can strengthen our understanding of the industrial processes with applications in high-energy nanomaterials, rocket propellants, rocket structure design and performance optimization.

Investigating the effects of temperature on thermal and mechanical properties of polyurethane/polycaprolactone/graphene oxide nanocomposites: focusing on creating a smart polymer nanocomposite via molecular dynamics method

ABSTRACT Polycaprolactone, a biodegradable polyester renowned for its biocompatibility, controlled degradation capability, and processability, finds application across diverse industrial sectors. Graphene oxide has been utilised to strengthen polymers and rectify any existing issues. This research aims to investigate the effects of temperature on the thermal and mechanical properties of polyurethane/polycaprolactone/graphene oxide nanocomposites, focusing on creating a smart polymer nanocomposite via the molecular dynamic method. The research is innovative as it investigates the nanocomposite's thermal behaviour and strength in detail. Additionally, the use of molecular dynamics methods to achieve the goal of creating a smart polymer nanocomposite represents an innovative approach that contributes to the advancement of nanocomposite materials. The results show that raising the initial temperature to 350 K decreased heat flux and thermal conductivity to 681.85 W/m2 and 0.82 W/m.K, respectively, while increasing the structure volume to 27364 nm3. Additionally, as the Temp increased from 300 to 350 K, the ultimate strength and Young's modulus values decreased from 72.59–68.22 MPa and 6.63–6.36 MPa, respectively. In general, this research provided valuable insights into understanding and evaluating the attributes of polyurethane/polycaprolactone/graphene oxide polymer nanocomposite through molecular dynamic simulations.

Thermal transport in fullerene-based molecular junctions: molecular dynamics simulations

We investigate phonon thermal transport of fullerene-based single-molecule junctions by employing classical molecular dynamics (MD) simulations. We compute the thermal conductances of C60 fullerene monomers, dimers, and trimers utilizing three distinct MD methods. We observe the equilibration dynamics in one approach, and employ two other nonequilibrium steady state simulation methods. We discuss technical aspects of each simulation technique, and show that their predictions for the thermal conductance agree. Our simulations reveal that while the thermal conductance of fullerene monomer and dimer junctions remains similar, that of trimer junctions experiences a significant reduction. This study could assist in the design of high-performing thermoelectric junctions, where low thermal conductance is desired.

Radiation-induced defects in the InGaN/GaN superlattice structure

With the molecular dynamics method, this paper investigates radiation-induced defects in the In0.16Ga0.84N/GaN superlattice structure (SLS) and the In0.04Ga0.96N/GaN SLS. In the temporal evolution of cascades, most of vacancies recombine with interstitials. The Monte Carlo simulations about the proportions of PKAs induced by 3 MeV protons were also considered in this work for calculating the weighted averages of surviving defects. For the In0.16Ga0.84N/GaN SLS irradiated by protons, around 82.6 percent of surviving vacancies are Ga vacancies while around 88.9 percent of surviving interstitials are Ga interstitials. For the In0.04Ga0.96N/GaN SLS irradiated by protons, around 87.3 percent of surviving vacancies are Ga vacancies while around 88.6 percent of surviving interstitials are Ga interstitials. N vacancies, N interstitials, and In vacancies also exist in irradiated InGaN/GaN SLS. Details about different types of defects are presented in this paper, which helps explain the microscopic mechanism of irradiated InGaN/GaN SLS. Since different types of defects have different influences on electronic and optical properties, simulations about the proportions of various defects in irradiated InGaN/GaN SLS help experimentalists find the effective factors of radiation-related changes in electronic and optical properties.

Understanding the adsorption properties of CO2 and N2 by a typical MOF structure: Molecular dynamics and weak interaction visualization

An extensible molecular dynamics (MD) force field for a typical metal–organic framework (MOF) has been developed and verified in comparison with experimental data. The visualization of the important weak interactions based on density functional theory (DFT) calculations is performed. The dynamic process of CO2 and N2 adsorption by MOF was then studied by MD methods. The gas adsorption and desorption during temperature and pressure swing were also investigated. It is found that the structural features of MOF have an important effect on the regional range and strength of the weak interactions, and the region of the van der Waals potential surface of the MOF can determine the gas density distribution. The adsorption is dominated by van der Waals interactions on the whole and the variation of the total weak interaction energy can reflect that of the adsorbed amount. The sorption/desorption responds more slowly to temperature swing than to pressure swing.