LAMMPS Software Research Articles

Diffusion of N2/CH4/CO2 in Heptane-Containing Nanoblind Ends

The prevalence of micropores and nanopores in low-permeability reservoirs is a cause for concern, as it results in a sizeable quantity of oil reserves being trapped within them. The water-gas dispersion system has the capacity to expand the reservoirs’ wave volume and enhance oil recovery. While the microscopic oil repulsion mechanism has been the center of attention, the oil repulsion effect of three distinct types of gases (N2, CH4, and CO2) is of particular importance in understanding the displacement mechanism of N2/CH4/CO2 on heptane at the blind end of the nanometer. A molecular dynamics simulation using the LAMMPS software was employed to construct a model of a blind end of heptane on a SiO2 wall and an interface model with different types of gas molecules. This was done to investigate the microscopic mechanism of heptane replacement by gas molecules. The temperature (50 °C) and pressure (30 MPa) of the reservoir in the Changqing oil field are selected as the parameters for analysis. The findings indicate that all three types of gas molecules can enter the blind end and displace heptane. However, supercritical CO2 forms a mixed phase with heptane, which is more prone to extruding oil molecules situated near the inner wall surface of the blind end and desorbing the oil film. The results demonstrate that, in the context of the blind end, gaseous CO2 exhibits a lower solvation ability but superior extrusion diffusion ability for heptane compared to N2 and CH4. Furthermore, the interaction energy indicates that the interactions between two states of CO2 and heptane, as well as the thickness of the interface, increase with increasing pressure and temperature. The findings of this study elucidate the microscopic mechanism underlying the replacement of oil droplets or oil films at the blind end by different gases under reservoir conditions at the molecular level and offer further guidance for the selection of the gas phase and the replacement state in the water-gas dispersive drive system.

Analysis of graphene as a potential filtration membrane for desalination at varying operating conditions using molecular dynamics simulation and response surface methodology

ABSTRACT Water scarcity is a critical global issue exacerbated by pollution and overuse, necessitating sustainable water management solutions. Desalination using membrane technology presents a promising approach for freshwater production. This study investigated the performance of nanoporous (NPG) membranes for desalination, focusing on the influence of pressure and temperature on water flux and ion rejection. Utilizing molecular dynamics (MD) simulations with the LAMMPS package, this study evaluates NPG membranes under various conditions of pressures and temperatures. The simulations demonstrate that increasing both the pressure and temperature enhances the water flux without compromising ion rejection. The results indicate that at 300 K and 50 MPa, the water flux exceeds 2000 L/m2 h bar, significantly outperforming traditional reverse osmosis membranes, which typically achieve a capacity of approximately 1 L/m2 h bar. These findings were validated experimentally, aligning with previous research and confirming the superior performance of NPG membranes. A statistical model derived from response surface methodology revealed a linear relationship between pressure, temperature, and water flux. The study concludes that NPG membranes offer a high efficiency and scalable solution for desalination, with significant potential for energy savings and cost reduction. This study underscores the viability of NPG membranes in addressing global freshwater shortages and provides a pathway for sustainable water production.

Application of electric field to aluminum/copper/aluminum trilayer nanocomposites and determination of mechanical properties: A molecular dynamics approach

Most studies considered metal matrix nanocomposites (NCs) because of their excellent mechanical and electrical properties. In recent years, external electric fields (EEFs) in the aforementioned NCs were identified as a crucial role in modulating mechanical behavior. The EEF may affect strength, hardness, ductility, and fracture toughness. The explanation for these changes is the interaction of EEF with the nanoparticles in the metal matrix. In the present study, the effects of various EEF values on the mechanical properties of Al/Cu/Al three-layer NCs (TLNCs) were assessed using the molecular dynamics (MD) modeling method and LAMMPS software. MD findings predicted that the EEF reduced the physical stability and mechanical strength of modeled samples. Physically, this performance resulted from a decrease in attraction force among distinct particles inside the computing box in the presence of EEF. The proposed samples' ultimate tensile strength (UTS) and Young's modulus (YM) decreased to 2.587 GPa and 20.19 GPa, respectively, when the EEF value increased to 0.05 V/Å. Finally, it was determined that EEF is a crucial parameter in the mechanical development of MMNC structures and should be used in mechanical bacterial design in industrial applications.

Effect of Y2O3 on thermophysical parameters and mechanical properties of Al-Al2O3 composites and compatibility with high temperature Al-Si alloys

Abstract Al-Al2O3 is a crucial encapsulation composite used in solar thermal storage systems. This study utilized Al and Al2O3 powders as raw materials, with Y2O3 serving as a sintering aid, to prepare Al-20Al2O3-xY2O3 composites (x = 0, 0.2, 0.4, 0.6, 0.8, 1.0 wt%) through the cold pressure sintering method. The latent heat, thermal conductivity, and bending strength of the Al-20Al2O3-xY2O3 composites were measured. The compatibility of the composites with Al-12 wt%Si alloys was analyzed. Furthermore, the relationships between thermophysical parameters, mechanical properties, compatibility, and microstructure were explored. The oxidation mechanism of Al and the wetting angle of the composites with Al-12Si were simulated using LAMMPS software. It was concluded that with an increase in Y2O3 content, the bending strength, thermal conductivity, and compatibility of the composites initially increased and then decreased. The Al-20Al2O3-0.2Y2O3 composite exhibited the least porosity, highest bending strength (76.32 MPa), and thermal conductivity (46.82 W/(m·K)). In compatibility testing, the diffusion distance of Si atoms was shortest (90 μm) in the Al-20Al2O3-0.2Y2O3 composite. Moreover, this composite had the largest wetting angle (88°) with the Al-12Si alloy, resulting in good compatibility between them.

Study on the Plastic Deformation Mechanism of Void‐Containing Twin‐Crystal Magnesium with Symmetric Tilt Grain Boundary Angles

AbstractA twin‐crystal magnesium (Mg) model with 9 different symmetric tilt grain boundary (STGB) angles (20°–80°) with preset nanohole defects is established by atomsk and lammps software. The mechanical behavior of grain boundary (GB) angles on twin‐crystal Mg with cavity defects and its cavity evolution are simulated by the molecular dynamics method with embedded atomic potential, and the plastic deformation mechanism is revealed. The results show that the yield stress decreases with the increase of the STGB Angle during the stretching process. When the GB Angle increases from 20° to 80°, the yield stress decreases from 2.28 to 1.42 Gpa. This is because the larger the STGB Angle is, the larger the Schmidt factor is, and the easier it is to start dislocation slip during the stretching process. On the other hand, the larger the Angle of STGB, the more the number of atomic voids at the interface, and the more the number of dislocation nucleation points. The larger the Angle of STGB, the lower the strength of twinning Mg but the better the plasticity to avoid fracture. The plastic deformation mechanism mainly includes the nucleation of Shockley incomplete dislocation at STGBs, dislocation slip generates stacking faults (SFs), GB migration, and base plane dislocations.

(Invited) An Interplay between Electronic and Ionic Processes in Oxide Resistive Switching Devices

Emerging memory devices play a major role in implementing artificial neural networks as basic types of neuromorphic hardware. They provide extra functionality to conventional CMOS technology, such as the ability to implement non-volatile memory within a nanoscale region on the chip. Among 2-terminal devices, the resistive switching random access memory (RRAM) devices are very promising for these applications. However, the mechanisms of resistance changes depend on the oxide and metal electrode material and are still debated. Under an applied stress bias, MIM devices experience changes in their resistance from relatively large, in the high resistance state (HRS), to relatively low, in the low resistance state (LRS). These effects have generally been attributed to defect generation and aggregation in the oxide and depend on the chemical nature of metal electrodes. Using multiscale modelling, we investigate the role of electron injection and hydrogen incorporation inside amorphous (a) oxide films of SiO2, HfO2, Al2O3 and at interfaces with Si and TiN electrodes in creation of new defects, oxide degradation, and resistance change. The initial models of a-SiO2, a-HfO2 and a-Al2O3 structures are created using classical force-fields and the LAMMPS package. The volume and geometry of all structures are fully optimized using density functional theory (DFT) implemented in the CP2K code with the range-separated hybrid PBE0-TC-LRC functional, as described in detail in [1]. The results demonstrate that hole injection into amorphous SiO2, HfO2 and Al2O3 leads to hole localization at low-coordinated O sites in the amorphous network [2]. Injected extra electrons localize in amorphous SiO2 and HfO2 in deep states about 3.0 eV below the mobility edge [2]. Trapping of up to two electrons at intrinsic sites results in weakening of Si-O and Hf-O bonds and emergence of efficient bond breaking pathways for producing neutral O vacancies and interstitial Oi 2- ions with low activation barriers [2]. These barriers as well as barriers for migration of the O2- ion (< 0.5 eV) are further reduced by bias application. Simulations of SiO2/TiN interfaces [3] explain how, as a result of electroforming, the system undergoes very significant structural changes with the oxide being significantly reduced, interface being oxidized, and part of the oxygen leaving the system. Creation of O vacancies facilitates trap-assisted tunnelling through oxide films and is responsible for oxide charging and leakage current. Hydrogen and metal incorporation from metal electrodes leads to creation of additional defects in the oxide. DFT calculations of the incorporation and diffusion of Ag in Ag/SiO2/Me (Me=W or Pt) RRAM devices [4] show how the interplay between Ag+ ion diffusion, electron injection and vacancy creation lead to the formation of Ag clusters and filaments. Atomistic simulations of defect creation in amorphous oxide films are combined with kinetic simulations of trap assisted tunnelling of electrons and ionic diffusion through oxide [5,6]. They provide the mechanisms and time evolution of oxide charging and degradation. These mechanisms are used to simulate the kinetics of dielectric breakdown in devices and explain the mechanisms of set and reset in RRAM devices.[1] A-M. El-Sayed et al., Phys, Rev. B89, 125201 (2014)[2] J. Strand et al., J. Phys.: Condens. Matter30,233001 (2018)[3] J. Cottom et al. ACS Appl. Mater. Interfaces 11, 36232 (2019)[4] K. Patel et al. Microel. Reliab. 98, 144 (2019)[5] A. Padovani et al., J. Appl. Phys. 121, 155101 (2017)[6] J. Strand et al. J. Appl. Phys. 131, 234501 (2022)

The effect of constant electric field on the crack growth process of aluminum nanosheet using molecular dynamics simulation

Aluminum nanosheets are a form of Al nanoparticle that have been recently manufactured on an industrial scale and have a variety of uses. Al nanoparticles are extensively used in a variety of sectors, including aerospace, construction, medical, chemistry, and marine industries. Crack propagation in various constructions must be investigated thoroughly for structural design purposes. Cracks in nanoparticles may occur during the production of nanosheets (NSs) or when different mechanical or thermal pressures were applied. In this work, the effect of a continuous electric field on the fracture formation process of aluminum nanosheets was investigated. For this study, molecular dynamics simulation and LAMMPS software were used. The effects of various electric fields on several parameters, including as stress, velocity (Velo), and fracture length, were explored, and numerical data were retrieved using software. The results show that the amplitude of the electric field parameter affected the atomic development of modeled Al nanosheets throughout the fracture operation. This effect resulted in atomic resonance (amplitude) fluctuations, which affected the mean interatomic forces and led the temporal evolution of atoms to converge to certain specified initial conditions. The crack length in our modeled samples ranged from 22.88 to 32.63 Å, depending on the electric field parameter (0.1–1 V/Å). Finally, it was determined that the crack growth of modeled Al nanosheets may be controlled using CEF parameters in real-world situations.

Molecular dynamics simulations and analyzation of Cu deposited on stainless steel substrate surfaces

Copper (Cu) is used in integrated circuits and microdevices and has the potential to replace aluminum alloys due to its low resistivity, strong electromigration properties, and affordability. However, a significant factor that influences the performance of devices at the micro and nano scales is the surface roughness of the deposits. LAMMPS software is employed to simulate the deposition Cu on an ideal state for a stainless-steel substrate. The deposition process and deformation behavior of Cu on the surface and the roughness of the deposition surface are analyzed. Taking the deposition process of Cu atoms as an object, the effects of different atomic numbers, different temperatures, different velocities, and different heights on the surface roughness of the deposits were investigated. The atomic structure composition of the deposition velocity is analyzed, and the radial distribution function is analyzed to reveal the microscopic mechanism of action. The results of the theoretical deposition and analysis show that the surface roughness increases with the number of atoms deposited and decreases with increasing substrate temperature. The surface roughness first decreases and then, after some fluctuation, stays constant at a particular level with increasing velocity. Additionally, as the deposition height increases, the surface roughness reduces. There is a nonlinear relationship between the various components and the deposited surface roughness. The surface quality of deposits can be improved during the deposition process by optimizing the deposition parameters of deposition atoms, substrate temperature, deposition velocity, and deposition height.

Investigating the effect of heat flux on tetracycline absorption by bio-MOF-11 nanostructure: A molecular dynamics approach

Tetracycline is a type of antibiotic that falls under the category of antibiotics. Studying the absorption process of Tetracycline by bio-MOF-11 carrier is important for enhancing drug delivery efficiency, optimizing dosage, and increasing bioavailability, ultimately improving treatment outcomes and potentially leading to the development of new therapies. The present study examined the effect of variable amplitude heat flux (HF) on the bio-MOF-11 carriers' ability to absorb tetracycline. Various parameters were assessed and documented using molecular dynamics simulation and LAMMPS software, including the mean square displacement, number of drug particles, diffusion coefficient, and interaction energy. The results show that by increasing heat flux to 0.04 W/m2, the interaction energy became more negative, decreasing from −1376.35 to −1549.35 kcal/mol. Both mean square displacement and diffusion coefficient increased from 72.906 Å2 and 75.69 28 nm2/ns to 79.745 Å2 and 83.28 nm2/ns, respectively. Also, the number of penetrated Tetracycline-Drug in bio-MOF-11 carriers increased to 606, but it decreased to 520 with a further increase in HF to 0.08 W/m2. The different ways that heat affected adsorption process within the MOF structure may be the cause of this change. The first improvement in penetration can be a sign of improved drug binding and mobility at a moderate HFA. In contrast, the subsequent decrease at higher HFA levels could suggest that excessive heat disrupts the adsorption mechanism, potentially affecting the stability and efficiency of drug delivery within the system.

Thermal decomposition mechanism of HMX/HTPB hybrid explosives studied by reactive molecular dynamics.

The thermal decomposition process of octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine/hydroxyl-terminated polybutadiene (HMX/HTPB) hybrid explosives and pure HMX explosives at different temperatures (2000 ~ 3500 K) was investigated using the reactive molecular dynamics method. This study aimed to analyze the effect of binders on the thermal decomposition of HMX at the atomic scale and reveal the thermal decomposition mechanism of HMX/HTPB. The results showed that the thermal decomposition process of the HMX molecule in the HMX/HTPB hybrid system involves a continuous denitration followed by the disintegration of the main ring. The HTPB chain will experience dehydrogenation, dehydroxylation, and chain fragmentation. Including HTPB in the hybrid system significantly increased the presence of H and OH radicals. These radicals then interacted with HMX and its decomposition products and produced more of the final products H2O and H2 in the HMX/HTPB hybrid system compared to pure HMX. Additionally, it was observed that the HTPB chain fragments attached to the HMX decomposition products prevented the formation of N2 and CO2. Furthermore, the activation energies (Ea) of the initial and intermediate decomposition stages of the HMX/HTPB hybrid system were 98.45 kJmol-1 and 90.69 kJmol-1, respectively. The results showed that the activation energies of the HMX/HTPB hybrid system are lower than the pure HMX system in these two stages. Consequently, HTPB will enhance HMX's thermal decomposition and decreased the system's insensitivity to heat stimuli. The molecular dynamics simulation of the HMX/HTPB hybrid system was performed using the ReaxFF module in the LAMMPS software, and the ReaxFF/lg force field was used to describe the interatomic interactions as well as the chemical reactions.

Simulations on coal water slurry gasification by molecular dynamics method with ReaxFF.

Coal water slurry (CWS) is a new type of liquid coal product with low pollution, which is mainly used in the chemical industry to produce syngas (CO + H2). It is of great significance to study the microscopic mechanism of CWS gasification reaction for improving the efficiency of coal gasification. In this paper, the method of molecular dynamics based on reaction force fields (ReaxFF-MD) is used to study the gasification process of CWS/O2 system at different temperatures. The results show that, in the range of 1600-2400 K, the macromolecular network structure of lignite is decomposed into a large number of small molecular structures and a small number of light tar free radical fragments, and the types and quantities of reaction products increased rapidly. At 2400-4000 K, the free radical fragments of light tar are further decomposed and reacted with gasification agents, but the types and quantities of reaction products have little change. At 3600 K, a full gasification reaction occurred in the system, and the content of syngas is the highest. The model was established and optimized by Materials Studio (MS) software. Based on ReaxFF-MD method, Lammps software was used to simulate the gasification process of CWS/O2 system, and the reaction force field files containing C, H, O, N, and S element were used. By calculating the activation energy of gasification reaction, the rationality of the model and calculation method was illustrated. The post-processing of the results was implemented using OVITO, ChemDraw software, and self-programmed Python scripts.

Scalable Parallel Algorithm for Graph Neural Network Interatomic Potentials in Molecular Dynamics Simulations.

Message-passing graph neural network interatomic potentials (GNN-IPs), particularly those with equivariant representations such as NequIP, are attracting significant attention due to their data efficiency and high accuracy. However, parallelizing GNN-IPs poses challenges because multiple message-passing layers complicate data communication within the spatial decomposition method, which is preferred by many molecular dynamics (MD) packages. In this article, we propose an efficient parallelization scheme compatible with GNN-IPs and develop a package, SevenNet (Scalable EquiVariance-Enabled Neural NETwork), based on the NequIP architecture. For MD simulations, SevenNet interfaces with the LAMMPS package. Through benchmark tests on a 32-GPU cluster with examples of SiO2, SevenNet achieves over 80% parallel efficiency in weak-scaling scenarios and exhibits nearly ideal strong-scaling performance as long as GPUs are fully utilized. However, the strong-scaling performance significantly declines with suboptimal GPU utilization, particularly affecting parallel efficiency in cases involving lightweight models or simulations with small numbers of atoms. We also pretrain SevenNet with a vast data set from the Materials Project (dubbed "SevenNet-0") and assess its performance on generating amorphous Si3N4 containing more than 100,000 atoms. By developing scalable GNN-IPs, this work aims to bridge the gap between advanced machine-learning models and large-scale MD simulations, offering researchers a powerful tool to explore complex material systems with high accuracy and efficiency.

Characterization of Z cluster connectivity in CuZr metallic glasses.

Previous studies have proposed that the backbone of metallic glasses consists mainly of high-centrosymmetric structures, particularly Z clusters, which are responsible for the strength of the glass matrix. However, exploring these networks involves medium-range order analysis, a topic still not fully understood in the literature. This study investigates the atomic connectivity of CuZr metallic glasses by analyzing Z clusters using complex networks to establish their relationship with the mechanical behavior. Our results reveal higher connectivity and larger network sizes in the sample exhibiting the most pronounced stress overshoot, while the opposite trend is observed in samples with less pronounced stress overshoot. Metrics, such as density and clustering coefficient, further validate the correlation between Z cluster connectivity and mechanical behavior. These findings underscore the critical role of Z cluster connectivity in understanding the mechanical response of metallic glasses. Molecular dynamics simulations were conducted using the LAMMPS software. Atomic interactions in Cu Zr metallic glasses were modeled using the embedded atom method, and compression tests were performed to assess the mechanical response. Atomic connectivity was examined through complex network analysis based on Z clusters, utilizing the NetworkX library for the Python programming language. Within this framework, parameters such as the average coordination number, network size, and network density were calculated, revealing the relationship between the interpenetrating Z cluster structure and the mechanical response of the samples.

Atomistic molecular dynamics simulation and COSMO-SAC approach for enhanced 1,3-propanediol extraction with imidazolium-based ionic liquids.

1,3-Propanediol (1,3-PDO) is a key chemical in various industries, including pharmaceuticals and material sciences, and is projected to see significant market growth. However, the current challenges in its downstream processing, particularly in terms of cost and efficiency, highlight the need for innovative solutions. Our study delves into using ionic liquids (ILs) as a potential alternative, aiming to address these critical separation challenges more sustainably and efficiently. In this study, we utilized molecular dynamics (MD) simulations and the COSMO-SAC to examine 1,3-propanediol (1,3-PDO) extraction using four imidazolium-based ionic liquids with 1-butyl-3-methylimidazolium [Bmim] cation and with different anions bis(pentafluoroethanesulfonyl)imide [NPF2]-, bis(trifluoromethylsulfonyl)imide [NTF2]-, thiocyanate [SCN]-, and trifluoromethanesulfonate [TFO]-. Molecular dynamics simulations, incorporating analysis of radial distribution functions (RDF) and spatial distribution functions (SDF), revealed that [Bmim][SCN] and [Bmim][TFO] exhibit enhanced interactions with 1,3-PDO. Notably, [Bmim][SCN] formed the most hydrogen bonds, averaging 1.639 per molecule, due to its coordinating [SCN]- anion. This was in contrast to the fewer hydrogen bonds formed by non-coordinating anions in [Bmim][NPF2] and [Bmim][NTF2]. In ternary systems, [Bmim][SCN] and [Bmim][TFO] demonstrated superior selectivity for 1,3-PDO extraction compared to the other ionic liquids, with selectivity values around 29. These findings, supported by COSMO-SAC predictive modeling, highlight the potential of [Bmim][SCN] as a promising candidate for 1,3-PDO extraction, emphasizing the importance of anion selection in optimizing ionic liquid properties for this application. In our study, we employed MD simulations, incorporating the OPLS-AA force field, and COSMO-SAC to investigate the extraction of 1,3-PDO using imidazolium-based ionic liquids: [Bmim][NTF2], [Bmim][NPF2], [Bmim][SCN], and [Bmim][TFO]. The MD simulations were conducted using LAMMPS software, focusing on elucidating the RDF, SDF, and hydrogen bonding. Analysis of the distribution coefficient (β) and selectivity (S) for the ternary mixture was also conducted. These aspects of the simulation were analyzed using TRAVIS and VMD software. Additionally, the COSMO-SAC model was employed to determine the activity coefficients of 1,3-PDO in the ionic liquids, with molecular optimization conducted using Gaussian16 and sigma profile calculations performed using COSMO-SAC.

In-situ TEM characterization and atomistic simulation of cavity generation and interaction in tungsten at 800 °C under dual W2+/He+ irradiation

In this work, we have investigated the role of pre-existing nano-scale cavities and irradiation sequence in helium clustering, and in the evolution of the cavity population in tungsten at 800 °C, by performing in-situ Transmission Electron Microscopy (TEM) characterizations under dual-beam W2+(600 keV)/He+(10 keV) irradiation to a total dose of 0.351 dpa, and supported by atomistic simulations. Pre-existing cavities, induced by single W2+ irradiation to 0.256 dpa, were seen to attract induced defects from subsequent irradiations, resulting in enhanced cavity size and a reduced number density in sequential irradiation when compared to concurrent irradiation. Such cavities developed faceted geometries and saturated in number density at an additional 0.051 dpa induced by He+ exposure in the sequential irradiation. In contrast, concurrent irradiations generate a denser cavity distribution that showed no sign of saturation or faceting up to the total irradiation damage of 0.351 dpa. In addition, Molecular Dynamics and Statics simulations were performed using LAMMPS software. These showed the pre-existing cavities to be trapping sites for helium atoms. Despite the large binding energy of ∼6 eV of those cavities, He-He interactions still occurred beyond the effective radius of such sinks, leading to additional He-He clustering not seeded by neighbouring cavities. These results point to the importance of selecting the irradiation conditions to simulate synergistic ion effects on cavity formation and evolution in plasma-facing tungsten-base materials.

Solubility evolution of elemental sulfur in natural gas with a varying H2S content.

The solubility variations of elemental sulfur are of great importance in the prevention of sulfur deposition during the development of high-sulfur gas formations. It has been observed that the solubility varies with H2S content, which is the main solvent of elemental sulfur in natural gas. Moreover, the addition of small amounts of CH4 and/or CO2 in H2S leads to a dramatic solubility reduction of which the mechanism remains unclear. Using a modified direct coexistence method, molecular dynamics simulations are conducted to uncover the molecular mechanism of the solubility reduction. The observed solubility variations with H2S content are reproduced, and the solubility reduction is interpreted by the antisolvent effect of CH4 and CO2. While the H2S content varies in a wide range in the known high-sulfur gas formation, our simulations provide useful information for controlling the sulfur deposition in gas development. Molecular dynamics simulations are carried out using the LAMMPS package. The initial models are constructed with the Packmol software. The Ballone and Jones' potential is used for S8, the Galliero's potential for H2S and CO2, and the transferable potentials for phase equilibria-united atom (TraPPE-UA) force field for CH4. The time step is set to 1fs, and the molecular trajectories of additional 2ns after equilibrium are collected for analysis.

Expression of Cconcern: A numerical study of CsSnIxBr3-x perovskite material as an electron transport layer (ETL), in the perovskite solar cell of a photovoltaic system by molecular dynamics method with LAMMPS software: The effects of external convective heat transfer

Expression of Cconcern: A numerical study of CsSnIxBr3-x perovskite material as an electron transport layer (ETL), in the perovskite solar cell of a photovoltaic system by molecular dynamics method with LAMMPS software: The effects of external convective heat transfer

Investigating the effect of pH on the swelling process, mechanical and thermal attributes of polyacrylamide hydrogel structure: A molecular dynamics study

Stimuli-responsive hydrogels are a class of hydrogels that undergo reversible changes in their physical or chemical properties in response to specific external stimuli. The pH is a critical environmental stimulus for stimuli-responsive hydrogels. When the pH of the surrounding environment changes, it can lead to significant alterations in the properties of the hydrogel, such as swelling behavior, mechanical strength, etc. So, understanding how pH affects the swelling behavior and mechanical properties of these hydrogels is crucial to optimize their performance in biomedical applications. Therefore, in the present study, the effect of pH on the swelling process, mechanical and thermal attributes of polyacrylamide hydrogel structure were studied using molecular dynamics simulation and LAMMPS software. The results reveal that as the pH increased from 2 to 11, the structural volume increased from 342,583 to Å3. The increase in the volume of the structure was in terms of the increase in atomic fluctuations by increasing the pH, and consequently, it led to more swelling. The mechanical properties show that the ultimate strength and Young’s modulus of the sample increase from 0.0298 to 0.0007 to 0.0359 and 0.0012 MPa, respectively. The reason for the increase in these parameters was that by increasing the pH, the attraction force among different components of the PAM hydrogel structure increased. This issue led to an increase in the stability of the nanostructure. Finally, the thermal properties showed that thermal conductivity increased from 0.51 to 0.62 W/m K by increasing pH to 11. The findings may lead to the development of pH-responsive hydrogels with enhanced properties, offering more effective and tailored solutions for biomedical applications.

The effect of initial pressure on the thermal behavior of the silica aerogel/PCM/CuO nanostructure inside a cylindrical duct using molecular dynamics simulation

Amidst escalating fuel expenses and growing concerns over greenhouse gas pollution, the adoption of renewable alternative energy sources has become increasingly imperative. In response, scientists are fervently dedicated to identifying energy-saving solutions that are readily adaptable. Notably, silica aerogels have demonstrated remarkable efficacy in temperature management under both hot and cold conditions, while phase change materials are renowned for their capacity to store thermal energy. The study examines the effect of initial pressure on the thermal performance of silica aerogel/PCM/CuO nanostructure in a cylindrical duct. This was investigated using MD simulations and the LAMMPS software. The study will investigate several elements, such as density, velocity, temperature patterns, heat flux, thermal conductivity, and charge time or discharge time of the simulated structure. According to the results, with an increase in the initial pressure, the maximum density increases from 0.0838 atom/Å3 to 0.0852 atom/Å3, and the maximum velocity decreases from 0.0091 Å/fs to 0.0081 Å/fs. Also, the findings show that, by increasing the initial pressure, the temperature decreases from 931.42 K to 895.63 K, and thermal conductivity and heat flux decrease to 1.56 W/m.K and 56.66 W/m2 with increasing the initial pressure to 5 bar. Finally, the results show that charging time increases to 6.34 ns at 5 bar. The increase in charging time with increasing initial pressure may be attributed to the reduced mobility of particles within the structure as a result of the higher pressure. The findings of this study can help for a better understanding of energy-saving solutions, advanced thermal management systems, and the design of efficient energy storage technologies tailored to specific pressure-related operating conditions.

Studying the influence of surface roughness with different shapes and quantities on convective heat transfer of fluid within nanochannels using molecular dynamics simulations.

In the past decade, rapid advancements in microtechnology and nanotechnology have propelled modern science and technology into the nanoscale domain, where miniaturization and high integration have found extensive applications across various fields, including industry, biotechnology, and information technology. Mechanisms of nanofluid flow and heat transfer properties have received increasing attention. In the flow and convective heat transfer of fluids at the nanoscale, the shape and dimensions of the surfaces play a crucial role. So, the main purpose of our paper is to investigate the influence of surface roughness with different shapes and quantities on fluid flow and convective heat transfer. In this study, we have chosen argon atoms as the fluid and used copper atoms to simulate the nanochannel walls. In order to investigate the influence of the shape and quantity of roughness on the convective heat transfer of fluids within nanochannels, we computed and analyzed the velocity, temperature, and density distributions of fluids inside channels with triangular, hemispherical, and rectangular roughness. Through simulation results, we found that triangular, hemispherical, and rectangular surface roughness at the same height can result in differences in temperature and velocity of the fluid within nanochannels. With a nanochannel roughness number of 5, the temperature and velocity of the fluid at the middle position of the nano-channel for the triangular roughness increased by 6% and 25% compared to the rectangular roughness, and by 4% and 10% compared to the hemispherical roughness. The fluid temperature and velocity are highest in channels with triangular surface roughness and lowest in those with rectangular roughness. Furthermore, increasing the quantity of surface roughness decreases the temperature and velocity of the fluid within nanochannels. When the quantity of rectangular surface roughness is 5, the fluid temperature within the nanochannel decreases by 12%, and the velocity decreases by 38% compared to a roughness quantity of 1. We also found, through velocity contours, that the presence of roughness increases the local fluid velocity in the rough regions of nanochannels. Roughness also reduces the density fluctuations of the fluid near the walls within the nanochannel. Roughness significantly affects the heat transfer performance of the fluid during its flow, and this influence should not be overlooked. In this study, molecular dynamics theory was employed, and simulations were conducted using the open-source software LAMMPS to investigate the influence of different shapes and quantities of surface roughness on fluid flow within nanochannels. The model in this paper was constructed using the LAMMPS software, and the surface roughness shapes on the walls were implemented as rectangular, hemispherical, and triangular. The wall surfaces were composed of copper atoms, while the fluid consisted of argon atoms. The copper atoms were arranged in a face-centered cubic (FCC) lattice with a lattice constant of 3.615 Å. Similarly, the argon atoms were arranged in a face-centered cubic (FCC) lattice with a lattice constant of 5.62 Å. The interactions between copper atoms were modeled using the EAM (Embedded Atom Method) potential, while the interactions between argon atoms were described using the LJ (Lennard-Jones) potential. The LJ potential was also employed to represent interactions between argon and copper atoms.