Article
Engineering, Chemical
Muxing Zhang, Bo Sun, Ailian Luo, Shifang Huang, Xiaosong Zhang
Summary: A direct air dehumidification method based on electrodialysis principle was proposed, with simulations showing a significant increase in water molecules diffusion coefficient on a double-layered nanoporous graphene oxide membrane under external electric field.
SEPARATION AND PURIFICATION TECHNOLOGY
(2021)
Article
Polymer Science
Jiaxin Wu, Fuchen Guo, Ke Li, Linxi Zhang
Summary: This study investigates the sliding dynamics of ring chains along axial chains using molecular dynamics simulations, revealing a new sub-diffusion behavior. The sliding velocity of the ring chains is influenced by the bending energy and distance of the axial chains, and a maximum diffusion coefficient is observed. The symmetry of the axial chains also affects the sliding velocity of the ring chains.
Article
Chemistry, Physical
Guojin Xiang, Xu Luo, Tianxu Cao, Ankang Zhang, Hui Yu
Summary: This paper investigates the atomic diffusion behavior at the Fe-Ti interface during the bonding process of Ti-steel composite plates using classical diffusion theory and molecular dynamics (MD) simulation. It finds that Fe and Ti atoms diffused deeply into each other during diffusion, resulting in an increase in the thickness of the diffusion layer. It also observes a greater diffusion quantity of Fe atoms to the Ti side compared to Ti atoms to the Fe side. Large plastic deformation and shear strain occurred at the diffusion interface during diffusion.
Article
Materials Science, Multidisciplinary
Kang Wang, Haiyang Bai, Wenbo Hu, Shengli Wu, Hongxing Wang, Huiqing Fan
Summary: The study found that Au atoms can diffuse into the Mo layer, but Mo atoms have difficulty diffusing to the surface of the Au layer. Increasing diffusion temperature leads to higher mutual diffusion coefficients and atomic disorder.
MATERIALS CHEMISTRY AND PHYSICS
(2021)
Article
Mathematics, Applied
Xiao Zhao, Hui Jin, Yunan Chen, Zhiwei Ge
Summary: This study investigates the diffusion coefficient of H-2, CH4, CO, O-2 and CO2 in water near the critical point using Molecular Dynamics simulation, discussing the main factors that determine the diffusion coefficient. An empirical equation is developed to successfully predict diffusion coefficient near the critical point with a low average absolute relative deviation. The equation shows the best accuracy and simplicity for extension and modification, outperforming other existing equations.
COMPUTERS & MATHEMATICS WITH APPLICATIONS
(2021)
Article
Construction & Building Technology
Lijun Sun, Xingyu Gu, Yong Wen, Qiao Dong, Dongliang Hu
Summary: The long-term durability of asphalt pavements is closely related to the oxygen diffusion in asphalt mixtures, which is influenced by factors such as temperature, oxygen concentration, air void, and height of the asphalt mixture. Experimental and molecular dynamics (MD) studies were conducted to investigate the oxygen diffusion and its relationship with different parameters. MD simulations showed consistent results with the experimental findings, indicating the feasibility of using MD simulations to study the diffusion behavior of oxygen in asphalt mixtures.
JOURNAL OF MATERIALS IN CIVIL ENGINEERING
(2023)
Article
Construction & Building Technology
Chengcheng Yang, Li Liu, Zhaohui Liu, You Huang, Shiqing Yu, Yeyang Fu
Summary: Based on molecular dynamics, models of the asphalt-basalt fiber interface were established to examine the microscopic bond characteristics between basalt fiber and asphalt. The study investigated the debonding failure behavior between basalt fiber and asphalt by comparing the bond strength and asphalt diffusion coefficient. The findings indicate that temperature and basalt fiber oxide have effects on these variables. The study provides an experimental foundation for the inclusion of basalt fibers in asphalt mixtures.
CASE STUDIES IN CONSTRUCTION MATERIALS
(2023)
Article
Biochemistry & Molecular Biology
Bruno Zezere, Tiago V. B. Fonseca, Ines Portugal, Mario M. Q. Simoes, Carlos M. Silva, Jose R. B. Gomes
Summary: Molecular dynamics simulations were performed using the OPLS-AA force field to determine diffusion coefficients of ethanol and solutes in ethanol. It was found that the diameter of ethanol's oxygen atom needed to be reoptimized for better agreement with experimental data.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2023)
Article
Chemistry, Physical
Masoud Tahani, Eligiusz Postek, Tomasz Sadowski
Summary: The equivalent characteristics of materials' interfaces significantly affect the mechanical properties of ceramic-metal composites. Raising the temperature of the liquid metal has been suggested as a method to improve wettability. This study investigates interdiffusion at the interface of α-Al2O3/AlSi12 using molecular dynamics method.
Article
Chemistry, Physical
Song-Nam Hong, Jun-Hyok Ri, So -Yon Mun, Chol-Jun Yu
Summary: This study investigates the viscosity and diffusivity of aqueous solutions containing nanobubbles through molecular dynamics simulations. The results reveal that increasing the porosity and temperature significantly reduces the viscosity and increases the self-diffusion coefficient of the nanobubble solutions.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Physical
Bruno Zezere, Ines Portugal, Carlos M. Silva, Jose R. B. Gomes
Summary: This study computed the tracer diffusion coefficients of six ketones and six aldehydes in liquid ethanol using molecular dynamics simulations. The calculated results showed good agreement with experimental data, and the influence of solute size and temperature on diffusion coefficients was accurately simulated. A temperature-based correction was introduced to improve the predictive accuracy.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Chemistry, Physical
Yongcheng Luo, Hanmin Xiao, Xiangui Liu, Taiyi Zheng
Summary: This study uses molecular dynamics simulation and density discretization method to investigate the application of CO2-enhanced oil recovery technology in tight reservoirs and its effects on the adsorption and diffusion behavior of crude oil. The research finds that crude oil in quartz nano-pores exhibits a 4-layer adsorption structure, with longer molecular chains of oil more likely to adsorb on the quartz surface. In addition, CO2 and polar molecules have significant effects on the adsorption characteristics of crude oil, and temperature has a more pronounced impact on the density distribution of the adsorption layer.
COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS
(2022)
Article
Materials Science, Multidisciplinary
Yuri Osetskiy, Alex Plotkowski, Ying Yang
Summary: This paper presents the results of an extended atomistic study on the intrinsic atomic transport in Al-Zr alloys. It is found that the addition of Zr atoms decelerates the overall self-diffusion, with a stronger effect in the solid phase compared to the liquid phase. The transport of Zr atoms is slower than that of Al atoms, and this bias effect is more pronounced in the solid phase. The diffusion and chemical ordering processes are much faster in the liquid state compared to the solid state. The chemical short-range order parameters in the liquid state saturate at values close to those in the ordered L12 structure of Al3Zr. Chemical and structural ordering in the solid phase is negligible over the modeled microsecond time scale.
Article
Thermodynamics
Pierre Magnico, Quy-Dong To
Summary: We investigate and model the collisions and self diffusion processes of dilute Helium gas in nano-metric graphite channels using molecular dynamics. The collisions at high temperature are mostly specular with short resident time, while at low temperature, gas atoms stay longer near the surface and surface diffusion becomes dominant. We propose a waiting time model based on residence time distribution, coupled with ballistic-diffusive surface motion and Cercignani-Lampis scattering model.
INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER
(2023)
Article
Chemistry, Physical
Xiaoxing Zhang, Jiaqi Lan, Shuangshuang Tian, Xiajin Rao, Xiaohan Li, Zian Yuan, Xiaoping Jin, Shen Gao, Xiaolong Zhang
Summary: The study investigates the compatibility between the insulating medium C6F12O and sealing rubber materials, revealing that they are incompatible after 280 days with chemical reactions occurring. The solubility and diffusion coefficients of C6F12O in EPDM are higher compared to SF6, indicating easier diffusion of C6F12O inside EPDM.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
