Article
Chemistry, Physical
Roger Bellido-Peralta, Fabio Leoni, Carles Calero, Giancarlo Franzese
Summary: Efficient separation of water-alcohol mixtures using nanotechnology is investigated in this study. Molecular Dynamics simulations show that specific pore sizes can segregate water and methanol, with water preferred in the center and methanol accumulating near the hydrophobic walls. Altering the pore width also affects the diffusion of each component, with water diffusing faster. The research suggests that a 12.5 angstrom pore size achieves optimal physical separation.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Engineering, Chemical
Hojatollah Moradi, Hedayat Azizpour, Kamran Keynejad, Reyhane Ghorbani Nia, Amin Esmaeili
Summary: The density of water-methanol mixture at 293.15-303.15 K and atmospheric pressure was predicted using molecular dynamics simulation and empirical data. The COMPASS force field provided the best results for density prediction, with average absolute relative deviations of 0.12% and 0.15% for the Jouyban-Acree and density correlation models, respectively. The predicted densities at 293.15 K, 298.15 K, and 303.15 K had average absolute relative deviations of 4.25%, 4.37%, and 4.8%, respectively, compared to experimental data.
CHEMICAL ENGINEERING & TECHNOLOGY
(2023)
Article
Engineering, Environmental
Jilong Xu, Shiyuan Zhan, Wendong Wang, Yuliang Su, Han Wang
Summary: This study using molecular dynamics simulations found that water molecules form four adsorbed layers near the wall in quartz nanopores, exhibiting greater viscosity than bulk water. In the interface regions between n-alkanes and water, n-alkanes tend to align parallel to the pore wall, with longer n-alkanes showing a more pronounced alignment. Ignoring slip velocity can lead to an underestimation of n-alkanes flow rate by over 20%.
CHEMICAL ENGINEERING JOURNAL
(2022)
Article
Chemistry, Physical
Yu-Bo Tang, Shi-Jie Xie
Summary: This study presents a classical atomistic simulation investigation of the structure and dynamics of a water/methanol mixture confined in a flexible nanoporous zeolitic imidazolate framework, ZIF-8. The findings reveal that methanol molecules can be seen as being sandwiched between water molecules, forming a specific structure. The self-diffusion coefficient of confined water is significantly smaller than that of bulk water, and it shows a non-monotonic dependence on loading. Moreover, the hydrogen bond network of confined water molecules displays distinct differences from bulk water. This detailed understanding of the properties of water/methanol mixture in ZIF-8 confinement provides insights that can contribute to the development of improved alcohol dehydration processes.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Biochemistry & Molecular Biology
Roger Bellido-Peralta, Fabio Leoni, Carles Calero, Giancarlo Franzese
Summary: This study explores the effects of graphene pore size on the pressure, density, and composition of water-methanol mixtures using Molecular Dynamics simulations. It is found that tuning the pore size can change the mixture's pressure, density, and composition in bulk, which can help optimize the filtration applications of graphene pores.
Article
Chemistry, Physical
Tao E. Li, Abraham Nitzan, Sharon Hammes-Schiffer, Joseph E. Subotnik
Summary: This study presents a quantum simulation of vibrational strong coupling in the collective regime using thermostated ring-polymer molecular dynamics. The simulation shows that including nuclear and photonic quantum effects does not change the Rabi splitting but broadens polaritonic line widths. Additionally, both quantum and classical simulations predict that the static dielectric constant of liquid water remains largely unchanged inside vs outside the cavity under thermal equilibrium. However, this disagrees with a recent experiment, suggesting potential limitations of the approach or unexplored experimental factors.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Engineering, Chemical
Yasen Dai, Zhengrun Chen, Xingyi Liu, Jiafu Xing, Yuyang Jiao, Dingchao Fan, Zhaoyou Zhu, Peizhe Cui, Yanyue Lu, Yinglong Wang
Summary: The study investigates the interaction between different ionic liquids and methyl tert butyl ether/methanol, confirming the key role of anions in the extraction process. Molecular dynamics simulations are shown to predict extraction performance accurately, even without phase equilibrium data. Furthermore, ionic liquid liquid-liquid extraction proves to be a cost-saving alternative in comparison to conventional solvents.
SEPARATION AND PURIFICATION TECHNOLOGY
(2021)
Article
Engineering, Chemical
Chengmin Gui, Zhiwei Li, Zhigang Lei, Yichun Dong
Summary: This study introduced a combinatorial screening approach combining quantum chemical calculation and molecular dynamics simulation for selecting ionic liquid extractants to remove methanol from methylal. By calculating thermodynamic properties and evaluating separation performance, the best ionic liquid extractant was determined. The approach showed consistency between simulations and experiments, highlighting its usefulness for screening ILs for specific separation tasks.
CHEMICAL ENGINEERING SCIENCE
(2022)
Article
Chemistry, Physical
Shuting Yao, Jiansheng Wang, Xueling Liu
Summary: The study revealed that the properties of solid walls have a significant impact on the convective heat transfer characteristics in a three-dimensional nanochannel. By changing the interatomic interaction, atomic mass, and coating thickness, significant changes in temperature jump can be observed. Additionally, the coating thickness also has a notable effect on heat transfer characteristics.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Chemistry, Physical
Jiafu Xing, Xingyi Liu, Yasen Dai, Yanli Zhang, Zihao Su, Zhengrun Chen, Jun Gao, Yinglong Wang, Peizhe Cui
Summary: This study verifies the feasibility and effectiveness of deep eutectic solvents (DESs) for the separation of ethanol and diclofenac salt through experiments and molecular dynamics simulations, which is important for the sustainable utilization of resources.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Physical
Xingyi Liu, Jiafu Xing, Mengya Sun, Zihao Su, Zhengrun Chen, Yinglong Wang, Peizhe Cui
Summary: Deep eutectic solvents (DESs) have attracted increasing attention as green solvents for azeotropic separation due to their low vapor pressure, nontoxicity, and low cost. In this study, three choline-based DESs were used to separate methanol-n-hexane azeotrope, and their extraction efficiencies were compared. The extraction mechanism of methanol by DESs was studied using molecular dynamics (MD) method, and the experimental and simulation results were in good agreement. Among the three DESs, ChCl/EG(1:2) showed the highest extraction efficiency for methanol. The role of Cl- in the liquid-liquid equilibrium (LLE) was found to be crucial, primarily provided by the electrostatic force.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Thermodynamics
Kexin Yin, Yuanyuan Shen, Yuyang Jiao, Mengjin Zhou, Xianlong Wang, Zhaoyou Zhu, Peizhe Cui, Yinglong Wang
Summary: In this study, the separation of DMC and methanol by four deep eutectic solvents (DESs) was investigated using various analysis methods. The results showed that the hydrogen bond receptor played a leading role in the separation process, and urea in the DESs had a higher tendency to form stable structures with methanol. The interaction between different DESs and azeotropes was studied, and it was found that Cl- had a strong interaction with methanol. The charge density around the central atom was observed to determine the interaction between azeotrope and DESs. The diffusion rate of azeotrope in different DESs was also studied. Based on the experimental data, the effect of DES structure on the liquid level of the methanol dimethyl carbonate system was clarified. The best extraction effect was achieved using a DES composed of CHCl+urea, which has significant theoretical guidance for the green and efficient separation of DMC and methanol.
FLUID PHASE EQUILIBRIA
(2023)
Article
Chemistry, Physical
Xiangrui Kong, Josip Lovri, Sofia M. Johansson, Nonne L. Prisle, Jan B. C. Pettersson
Summary: Organic-organic interactions play key roles in secondary organic aerosol formation, with methanol and nopinone investigated as proxies. Methanol desorption is suppressed on nopinone surfaces, with multiple desorption components identified. Molecular dynamics simulations show methanol clusters shattering upon collisions and forming layered structures on nopinone surfaces at higher temperatures.
JOURNAL OF PHYSICAL CHEMISTRY A
(2021)
Article
Physics, Fluids & Plasmas
S. Liu, X. Yu
Summary: As the use of liquid lithium as the plasma facing material in fusion devices becomes more common, research on numerical simulations of lithium flow has increased. However, the slip condition of liquid lithium on a solid surface is still not fully understood. In this study, molecular dynamics simulations were used to investigate the slip properties of liquid lithium on tungsten surfaces. Factors such as temperature, lattice orientation, biaxial strain, and surface roughness were considered, and it was found that surface roughness has the most significant effect on slip. Two sectional linear relationships between slip length and roughness height were discovered, with the formation of micro vortexes changing the slope of the relationship when the roughness height reaches a critical point.
Article
Thermodynamics
M. Monge-Palacios, E. Grajales-Gonzalez, S. Mani Sarathy
Summary: This study conducted the first molecular dynamics study of the oxidation of methanol in four supercritical environments, revealing changes in the oxidation chemistry when supercritical CO2 and/or H2O are present. The collision analysis showed that collisions with H2O can efficiently activate methanol for dissociation events. The findings contribute to the development of kinetic models for methanol oxidation/pyrolysis and the implementation of oxy-combustion and hydrothermal combustion techniques.
Article
Chemistry, Physical
Yasutaka Yamaguchi, Hiroki Kusudo, Donatas Surblys, Takeshi Omori, Gota Kikugawa
JOURNAL OF CHEMICAL PHYSICS
(2019)
Article
Chemistry, Physical
Haruki Oga, Yasutaka Yamaguchi, Takeshi Omori, Samy Merabia, Laurent Joly
JOURNAL OF CHEMICAL PHYSICS
(2019)
Article
Chemistry, Physical
Hiroki Kusudo, Takeshi Omori, Yasutaka Yamaguchi
JOURNAL OF CHEMICAL PHYSICS
(2019)
Article
Physics, Fluids & Plasmas
Takeshi Omori, Naoki Inoue, Laurent Joly, Samy Merabia, Yasutaka Yamaguchi
PHYSICAL REVIEW FLUIDS
(2019)
Correction
Chemistry, Physical
Hiroki Kusudo, Takeshi Omori, Yasutaka Yamaguchi
JOURNAL OF CHEMICAL PHYSICS
(2020)
Correction
Chemistry, Physical
Yasutaka Yamaguchi, Hiroki Kusudo, Donatas Surblys, Takeshi Omori, Gota Kikugawa
JOURNAL OF CHEMICAL PHYSICS
(2020)
Article
Chemistry, Physical
Yuta Imaizumi, Takeshi Omori, Hiroki Kusudo, Carlos Bistafa, Yasutaka Yamaguchi
JOURNAL OF CHEMICAL PHYSICS
(2020)
Article
Chemistry, Physical
Carlos Bistafa, Donatas Surblys, Hiroki Kusudo, Yasutaka Yamaguchi
Summary: This study examined the wetting of water on neutral and regular hydroxylated silica surfaces using two theoretical methods. The results showed that increasing the area density of OH groups can enhance wetting, but there may be deviations on partially hydroxylated surfaces.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Keitaro Watanabe, Hiroki Kusudo, Carlos Bistafa, Takeshi Omori, Yasutaka Yamaguchi
Summary: The study successfully calculated the solid-liquid and solid-vapor interfacial tensions using equilibrium molecular dynamics systems, finding that Young's equation holds even for menisci around solids with nanoscale curvature. It was also observed that curvature had a surprisingly small effect on the contact angle but a significant effect on the local forces near the solid cylinder. Additionally, the curvature dependence of the interfacial free energies was found to be different from that of the corresponding interfacial potential energies.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Hiroki Kusudo, Takeshi Omori, Yasutaka Yamaguchi
Summary: The study developed a calculation method for the local stress tensor in non-equilibrium molecular dynamics systems, ensuring mass and momentum conservation, and validated the method through simulations of different flow systems.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Multidisciplinary
Hideaki Teshima, Hiroki Kusudo, Carlos Bistafa, Yasutaka Yamaguchi
Summary: Nanobubbles at solid-liquid interfaces were studied using molecular dynamics analysis to quantify their interfacial tensions. It was found that Young's equation holds for nanobubbles of different radii, and the solid-gas interfacial tension was affected by gas density due to gas adsorption. However, the size effect on contact angles was negligible when the footprint radius was larger than 50nm.
Article
Chemistry, Physical
Kuan-Ting Chen, Qin-Yi Li, Takeshi Omori, Yasutaka Yamaguchi, Tatsuya Ikuta, Koji Takahashi
Summary: In this study, a 3D capillary flow model was developed to accurately measure slip length in graphene nanochannels. Experimental measurements and reevaluation of existing data revealed smaller slip lengths than previously reported. This research provides a comprehensive understanding of slip flow in graphene nanochannels.
Article
Chemistry, Physical
Haruki Oga, Takeshi Omori, Laurent Joly, Yasutaka Yamaguchi
Summary: Solid-liquid friction is essential in nanofluidic systems. This study presents a new method to evaluate the friction coefficient by fitting the Green-Kubo integral of the solid-liquid shear force autocorrelation, which is easy to implement and applicable to various interfaces without assumptions about the time dependence of the friction kernel.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Physics, Multidisciplinary
Haruki Oga, Takeshi Omori, Cecilia Herrero, Samy Merabia, Laurent Joly, Yasutaka Yamaguchi
Summary: By establishing an analytical framework connecting the Navier friction coefficient with random force autocorrelation, the performance control issue of nanofluidic devices has been addressed. This generic framework also tackles problems related to frequency dependence and system size dependence of the FC.
PHYSICAL REVIEW RESEARCH
(2021)