Article
Chemistry, Physical
Barbara Honti, Milan Szori, Pal Jedlovszky
Summary: This study investigates the adsorption behavior of benzonitrile on the surfaces of crystalline and low-density amorphous ice through simulations. It is found that benzonitrile can only form a highly unsaturated monolayer on low-density amorphous ice and hardly adsorbs on crystalline ice. Despite the weak adsorption ability, the estimated heat of adsorption at an infinitely low surface concentration is rather large.
JOURNAL OF PHYSICAL CHEMISTRY A
(2022)
Article
Chemistry, Physical
Krishan Kanhaiya, Seonghan Kim, Wonpil Im, Hendrik Heinz
Summary: The introduction of new Lennard-Jones parameters for simulating a wider range of fcc metals in this study enables accurate reproduction of physical properties such as lattice constants, surface energies, and water interfacial energies in experiments. These parameters are compatible with various force fields, potentially offering reliable simulations of nanostructures with millions of atoms.
NPJ COMPUTATIONAL MATERIALS
(2021)
Review
Chemistry, Physical
Yu-Jie Chen, Wei Lu, Bo Yu, Wen-Quan Tao, Wenjing Zhou, Qun Cao
Summary: Bubble nucleation in boiling heat transfer is a microscale phenomenon. The commonly used molecular dynamics simulation method often requires an unreasonable heating temperature to achieve bubble nucleation in liquid argon. This study proposes a revised potential model for bubble nucleation study of argon, which can lower the onset nucleation temperature and avoid the unreasonable change of liquid argon properties.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Engineering, Environmental
Jian Wang, Xu Chen, Tao Du, Liying Liu, Paul A. Webley, Gang Kevin Li
Summary: In this study, it was demonstrated experimentally that a VPSA rig filled with activated carbon RB3 can achieve hydrogen production with a purity of 99.67% and a recovery of 91.97% at a low feed pressure of 5.17 bar. By optimizing the parameters, a hydrogen product with a purity of 99.995% and a recovery of 92.29% was obtained at slightly increased adsorption pressure and vacuum pressure. The success of low-pressure hydrogen production from coke oven gas (COG) will greatly accelerate COG utilization transformation and the decarbonization of the iron and steel industry.
CHEMICAL ENGINEERING JOURNAL
(2023)
Article
Chemistry, Multidisciplinary
Dan Wang, Zhili Hu, Gang Peng, Yajun Yin
Summary: This study investigates the impact of surface geometry on surface energy using the Lennard-Jones (L-J) pair potential and homogenization hypothesis. The accuracy of curvature-based surface energy is confirmed by comparing it with experimental results. The results show that surface energy decreases on convex surfaces and increases on concave surfaces, with the effect of curvatures becoming more pronounced at smaller scales.
Article
Engineering, Environmental
Dameng Liu, Yanbin Yao, Yanhai Chang
Summary: Evaluation of free and adsorption gas in the in-situ reservoir is important for coalbed methane exploration and production. Current methods for estimating the adsorbed gas content have limitations due to unreasonable or questionable mathematical assumptions. This study proposes a method using NMR and excess isothermal adsorption experiments to accurately quantify free and adsorbed methane in the reservoir.
CHEMICAL ENGINEERING JOURNAL
(2022)
Article
Physics, Fluids & Plasmas
David Miles Testa, Pontus Svensson, Jacob Jackson, Thomas Campbell, Gianluca Gregori
Summary: The capability of molecular dynamics simulations to handle relativistic dynamics is improved by including relativistic kinetic energy. Specifically, relativistic corrections to the diffusion coefficient are examined for argon gas modeled with a Lennard-Jones interaction. Due to the short-range nature of the Lennard-Jones interaction, forces are transmitted instantaneously without retardation, which is an allowable approximation. At a mass density of 1.4 g/cm3, significant deviations from classical results are observed at temperatures above kBT approximate to 0.05 mc2, corresponding to an average thermal velocity of 32% of the speed of light. For temperatures approaching kBT approximate to mc2, the semirelativistic simulations agree with analytical results for hard spheres, indicating that this is a good approximation for diffusion effects.
Article
Chemistry, Physical
Jichao Sun, Zuobing Yin, Xinming Xu, Long Su, Liqiang Zheng
Summary: Recent research has focused on the preparation of different carbon nanotube-based adsorbent materials via chemical functionalization. These materials, characterized by their large special surface area, good mechanical properties, and recyclability, show potential application in water treatment. This study employs molecular dynamics simulation to investigate the adsorption of oil droplets from water by cross-linked carbon nanotubes (CLCNTs). The findings demonstrate that the length of the cross-linker and the degree of cross-linking determine the adsorption and recyclability capacity. The CL-CNTs exhibit good recyclability for oil molecules from wastewater and different organic pollutants can be recycled through various procedures.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Physical
Kleuton A. Lopes Lima, Marcelo L. Pereira Junior, Fabio F. Monteiro, Luiz F. Roncaratti, Luiz A. Ribeiro Junior
Summary: Theoretical study on the interaction between PG lattices and oxygen molecules revealed that PG lattices with sp(3)-like single-atom vacancy have higher adsorption energy and selectivity in molecule orientation. Adsorption energies were obtained using the improved Lennard-Jones (ILJ) potential.
CHEMICAL PHYSICS LETTERS
(2021)
Article
Green & Sustainable Science & Technology
Harith. H. H. Al-Moameri, Ahmed. A. A. Ayash, Shahad Zuhair Atta Al-Najjar, Arnold. A. A. Lubguban, Roberto. M. M. Malaluan
Summary: In this study, a computational model is developed to simulate the separation of a multi-stage device and validate an arbitrary-shaped adsorption isotherm and limited mass transfer rate. The model's equations are solved numerically using MATLAB. For a specific separation, the concentration record of the effluent solutions in the device should be considered in the design. The model is validated and used to investigate the effects of changing the system's parameters on its performance.
Article
Mechanics
Qindong Lin, Shihai Li, Yundan Gan, Chun Feng
Summary: A strain-rate cohesive fracture model based on the Lennard-Jones potential and multi-scale model of rocks is established to characterize the dynamic mechanical response of rocks during crack initiation and propagation at high strain rates. The model explains the micro-mechanism of strain rate effect from the molecular scale and is verified to accurately simulate dynamic tensile and shear failures of rocks at different strain rates through numerical simulations. The results show that the model can predict dynamic tensile strength, dynamic compressive strength, and dynamic tensile fracture energy similar to laboratory tests.
ENGINEERING FRACTURE MECHANICS
(2022)
Article
Engineering, Environmental
Mirtha A. O. Lourenco, Marco Fontana, Pravin Jagdale, Candido Fabrizio Pirri, Sergio Bocchini
Summary: In this study, multi-walled carbon nanotubes with different functionalities were chemically modified with N1-(3-trimethoxysilylpropyl)diethylenetriamine (DETASi) to enhance CO2 adsorption/separation properties. Among the functionalized samples, COOH-modified MWCNT showed the highest CO2 adsorption capacity after DETASi modification. Additionally, the selectivity for CO2/N2 separation was improved after DETASi grafting reaction.
CHEMICAL ENGINEERING JOURNAL
(2021)
Article
Physics, Mathematical
Aldo Procacci
Summary: This paper revisits developments concerning rigorous results on the Mayer series and the virial series of a continuous system of classical particles, providing new lower bounds for the convergence radius of the virial series. As an application, a new estimate for the convergence radius of the virial series of the Lennard-Jones gas is obtained, improving previous estimates available in the literature.
REVIEWS IN MATHEMATICAL PHYSICS
(2022)
Article
Environmental Sciences
Mengqi Wei, Qiuyue Zhao, Qian Liu, Li Li, Zhaoxiang Zhong
Summary: This paper proposes an adsorbent comprehensive evaluation indicator (ACEI) to evaluate and compare the performances of different adsorbents for gas separation. The ACEI takes into account various working conditions and performance parameters, making it a more comprehensive indicator than currently used ones. Its applicability is demonstrated through experiments.
ENVIRONMENTAL TECHNOLOGY
(2022)
Article
Materials Science, Characterization & Testing
Weifan Zheng, Yang Cheng, Xiao Ma, Hao Sui, Jiye Zhang
Summary: In this study, a new cellular automata model of traffic flow is proposed by introducing the Lennard-Jones potential into the interaction of vehicles. The model considers the driver's decision-making process and the stochastic behavior of traffic flow. Through numerical simulation, the model successfully reproduces complex traffic phenomena.
NONDESTRUCTIVE TESTING AND EVALUATION
(2023)
Article
Chemistry, Applied
Marziyeh Mofradi, Hajir Karimi, Kheibar Dashtian, Mehrorang Ghaedi
Summary: A reactive and mechanically stable support was prepared from Ag nanoparticles decorated polyester fabric, coated with a casting solution containing PVDF matrix, GG exo-polysaccharide hydrophilic agent, and UiO-66 filler. The membrane showed hydrophilicity and self-healing properties, enabling effective pollutant separation and recyclability. The study also analyzed the operational parameters' effects on removal efficiency through a central composite design.
CARBOHYDRATE POLYMERS
(2021)
Article
Chemistry, Physical
Tahere Taghipour, Gholamreza Karimipour, Mehrorang Ghaedi, Arash Asfaram, Hamedreza Javadian, Mohammad Mehdi Sabzehmeidani, Hajir Karimi
Summary: In this research, a Cd-1,4-BDOAH(2) composite was synthesized with the assistance of ultrasound waves and loaded with Ag nano-particles to form the Ag:Cd-1,4-BDOAH(2) nano-photocatalyst for the degradation of brilliant green under visible light. The best operational conditions and degradation kinetics were successfully determined for the process, providing valuable insights into the mechanism of the PEF-PH degradation of BG.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Materials Science, Multidisciplinary
Mandana Tarakame Samani, Seyed Majid Hashemianzadeh
Summary: By utilizing quantum mechanical calculations and molecular dynamics simulations, this study investigated the impact of ligand structure and temperature on the solubility of the gold nanoparticle Au18S14. The findings suggest that functionalization enhances the electronic features, solubility, and stability of the nanoparticles, while higher temperatures result in the formation of more hydrogen bonds between the nanoparticles and water. Additionally, it was observed that ligands with longer carbon chains have stronger interactions with the solvent, although their mobility in water may decrease.
MATERIALS RESEARCH EXPRESS
(2021)
Article
Materials Science, Multidisciplinary
Sajad Rasouli, Seyed Majid Hashemianzadeh, Mohammad Reza Moghbeli
Summary: This work presented a new smart copolymer based on polyacrylamide to create a physical network structure in saline water. The study investigated the effects of amide type and hydrophobic pendant moieties on the physicochemical characteristics of the polymer in a solution containing ions.
COMPUTATIONAL MATERIALS SCIENCE
(2021)
Article
Biochemical Research Methods
Tahereh Boroushaki, Mohammad G. Dekamin, Seyyed Majid Hashemianzadeh, Mohammad Reza Naimi-Jamal, Mokhtar Ganjal Koli
Summary: Metal-organic frameworks have shown great potential as high-performance nanocarriers for drug storage and delivery due to their high internal surface area, low toxicity, controlled drug release, and exceptional biocompatibility. In this study, molecular dynamics simulations were used to investigate the loading of three anti-cancer drugs inside UiO-66 nanocarrier cavities at the atomic level. The results showed that drug concentration has a significant impact on the drug loading, and Temozolomide demonstrated a stronger interaction energy and thermodynamic tendency to load inside UiO-66 compared to the other drugs. The density distribution study revealed that all drugs mainly loaded on metal centers. In terms of drug mobility, Temozolomide showed lower mobility due to its stronger interaction with UiO-66.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
(2022)
Article
Chemistry, Physical
Sara Roosta, Seyed Majid Hashemianzadeh, Mokhtar Ganjali Koli
Summary: The study investigated the interaction of GSH with three proteins involved in beta-Amyloid formation through extensive microscopic molecular simulations. The results showed differences in binding orientation and mobility of GSH on different proteins. The contributions of active-site residues in binding free energies played a dynamic and thermodynamic role in GSH binding to different proteins.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Materials Science, Multidisciplinary
Atousa Faizi, Zahra Kalantar, Seyed Majid Hashemianzadeh
Summary: This study investigated the potential of silicon carbide nanotubes as carriers for anti-cancer drugs, revealing that decorating the edge nanotubes with hydroxyl groups improved stability and interaction with the drugs, making them suitable for targeted drug delivery.
MATERIALS RESEARCH EXPRESS
(2021)
Article
Materials Science, Multidisciplinary
Sajad Rasouli, Mohammad Reza Moghbeli, Seyed Majid Hashemianzadeh
Summary: In this study, the impact of chemical and physical characteristics of PNIPAm in water on its thermoresponsive behavior and aggregation was investigated through simulations, revealing a critical chain length and its influence on interfacial behaviors. Additionally, the simulations demonstrated that PNIPAm has an innate ability for chain aggregation, with aggregation intensity varying based on chain length.
MATERIALS RESEARCH EXPRESS
(2021)
Article
Biochemical Research Methods
Sajad Rasouli, Seyed Majid Hashemianzadeh, Mohammad Reza Moghbeli
Summary: The molecular dynamic behaviors of poly(N,N-diethylacrylamide) (PDEA) in water were studied via molecular dynamics simulation. The results showed that the chain length and temperature had an impact on the hydrophilicity of PDEA. The interaction between PDEA and water affected the diffusivity of PDEA in the solution.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
(2022)
Article
Chemistry, Physical
Zahra Negaresh, Mostafa Fazli, Seyed Majid Hashemianzadeh
Summary: This study investigates the capability of H-passivated nanoporous graphene as a membrane for carbon dioxide and nitrogen separation using a reactive force field. The effect of pore size and shape on separation is examined, and the selectivity of different pores is assessed. The simulation results show that H-modified graphene membrane with a pore diameter of about 2.4 angstrom exhibits the best separation selectivity.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Materials Science, Multidisciplinary
Mohammad Mehdi Sabzehmeidani, Hajir Karimi, Mehrorang Ghaedi
Summary: Nanofibers-based materials, particularly the CeO2/Co3O4/Ag/Ag3PO4 composites, showed promising photocatalytic performance in degrading organic pollutants under visible light. Various characterizations were conducted to determine the morphology, structure, and properties of the composites. The enhanced photocatalytic efficiency can be attributed to the SPR effect, inhibition of charge-carrier recombination, and formation of an S-scheme system.
MATERIALS RESEARCH BULLETIN
(2022)
Article
Chemistry, Applied
Mojtaba Safaviyan, Mehdi Faramarzi, Seyed Aboutaleb Mousavi Parsa, Hajir Karimi
Summary: In this study, a novel Cr(VI) adsorbent, TEPA-enriched MGO, was developed and characterized. The optimal parameters for Cr(VI) sorption, including Cr(VI)/MGOT ratio, temperature, and pH, were determined through Box-Behnken Design. The maximum adsorption capacity was found to be 287.15 mg/g. The Lagergren kinetic and Langmuir isotherm models accurately represented the adsorption process on MGOT. Based on the obtained results, MGOT was identified as an excellent reusable adsorbent for selective Cr(VI) sorption and magnetic separation from wastewater.
REACTIVE & FUNCTIONAL POLYMERS
(2022)
Article
Materials Science, Multidisciplinary
Sajad Rasouli, Mohammad Reza Moghbeli, Seyed Majid Hashemianzadeh
Summary: In this study, a smart copolymer with thermo-sensitive properties was designed and its molecular behaviors were investigated using atomistic simulation. The hydrophilicity variation of the copolymer blocks with temperature was evaluated by estimating their interaction energies with the media. The structure and orientation of interfacial water were determined to understand the changes in block hydrophilicity. The copolymer composition with PNIPAm/PAM = 0.19 was found to be the most efficient for the desired goal.
MATERIALS RESEARCH EXPRESS
(2022)
Article
Multidisciplinary Sciences
Bita Yarahmadi, Seyed Majid Hashemianzadeh, Seyed Mohammad -Reza Milani Hosseini
Summary: This study utilizes molecularly imprinted polymer (MIP) in combination with machine learning to predict the absorbance of vitamin B2. By using this model, the optimization of laboratory conditions can be achieved without the need for time, money, and equipment, resulting in maximized absorbance of vitamin B2.
Article
Chemistry, Physical
Maryam Faraj Pour Mojdehi, Mokhtar Ganjali Koli, Mahsa Dolatkhah Ouch Bolagh, Mina Ghane Gardeh, Seyed Majid Hashemianzadeh
Summary: The limited aqueous solubility of certain drugs can reduce their bioavailability, making inclusion complex formation with beta-cyclodextrin a promising method for drug delivery enhancement. Extensive molecular dynamics simulations revealed that these drugs are insoluble in water and require a carrier to increase solubility. The binding of these drugs into beta-cyclodextrin was thermodynamically favorable, leading to improved solubility and bioavailability.
MOLECULAR SYSTEMS DESIGN & ENGINEERING
(2021)