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Molecular-dynamics simulation of methane-hydrate crystallisation in terahertz electromagnetic fields:Assessment of field intensities 认领 引用
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作者 Niall J.English 《Chinese Physics B》 SCIE EI CAS CSCD 2026年第5期1-10,共10页
Non-equilibrium molecular dynamics simulations were conducted to study the growth and dissolution of a spherical methane hydrate crystallite,using a polarizable water potential,encircled by a liquid phase of saturated... Non-equilibrium molecular dynamics simulations were conducted to study the growth and dissolution of a spherical methane hydrate crystallite,using a polarizable water potential,encircled by a liquid phase of saturated water and methane,both in the microwave to far-infrared range and under applied external electromagnetic(e/m)fields(5 GHz to 7.5 THz)at r.m.s.electric-field strengths of up to the order of 1 V·nm-1-in an attempt to assess and model the“threshold”field intensities required to initiate hydrate dissolution.The average growth rate of the crystallite in the absence of a field was found to be approximately 0.32 water and 0.045 methane molecules per picosecond.Upon applying e/m fields,deviations from zero-field crystal growth patterns were observed for r.m.s.field strengths,especially at~1 V·nm-1as a rough‘threshold'.When the water dipole was aligned with the external field,systematic frequency variations were observed,providing a mechanistic rationale for field-coupling effects on dipole direction/magnitude and hydrogen-bonding shifts. 展开更多
关键词 molecular dynamics clathrate hydrates crystallisation electromagnetic fields
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Imaging protein crystal growth behaviour in batch cooling crystallisation 认领 引用 被引量：4
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作者 Jing J.Liu Cai Y.Ma Xue Z.Wang 《Chinese Journal of Chemical Engineering》 SCIE EI CAS CSCD 2016年第1期101-108,共8页
The temporal and spatial growth behaviour of protein crystals, subject to different cooling strategies in protein crystallisation was investigated. Although the impact of temperature and cooling rate on crystal growth... The temporal and spatial growth behaviour of protein crystals, subject to different cooling strategies in protein crystallisation was investigated. Although the impact of temperature and cooling rate on crystal growth of small molecules was well documented, much less has been reported on their impact on the crystallisation of proteins. In this paper, an experimental set-up is configured to carry out such a study which involves an automatic temperature controlled hot-stage crystalliser fitted with a real-time imaging system. Linbro parallel crystallisation experiments(24-well plate) were also conducted to find the suitable initial conditions to be used in the hot-stage crystallisation experiments, including the initial concentration of HEW lysozyme solutions, precipitate concentration and pH value. It was observed that fast cooling rates at the early stage led to precipitates while slow cooling rates produced crystal nuclei, and very slow cooling rates, much smaller than for small molecules are critical to the growth of the nuclei and the crystals to a desired shape. The interesting results provide valuable insight as well as experimental proof of the feasibility and effectiveness of cooling as a means for achieving controlled protein crystallisation, compared with the evaporation approach which was widely used to grow single large crystals for X-ray diffraction study. Since cooling rate control can be easily achieved and has good repeatability, it suggests that large-scale production of protein crystals can be effectively achieved by manipulating cooling rates. 展开更多
关键词 Hot-stage reactor On-line imaging of crystal growth Hen-Egg-White lysozyme cooling crystallisation Protein crystallisation Real-time in-process imaging
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Hybrid versus global thermostatting in molecular-dynamics simulation of methane-hydrate crystallisation 认领 引用
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作者 Niall J.English Mohammad Reza Ghaani 《Chinese Journal of Chemical Engineering》 SCIE EI CAS CSCD 2019年第9期2180-2188,共9页
Molecular-dynamics(MD)simulations have been performed for the growth of a spherical methane-hydrate nano-crystallite,surrounded by a supersaturated water–methane liquid phase,using both a hybrid and globalsystem ther... Molecular-dynamics(MD)simulations have been performed for the growth of a spherical methane-hydrate nano-crystallite,surrounded by a supersaturated water–methane liquid phase,using both a hybrid and globalsystem thermostatting approach.It was found that hybrid thermostatting led to more sluggish growth and the establishment of a radial temperature profile about the spherical hydrate crystallite,in which the growing crystal phase is at a higher temperature than the surrounding liquid phase in the interfacial region,owing to latent-heat dissipation.In addition,Onsager’s-hypothesis fluctuation–dissipation analysis of fluctuations in the number of crystal-state water molecules at the interface shows slower growth. 展开更多
关键词 Molecular dynamics Clathrate hydrates Crystallisation Thermostatting Radial temperature profile Fluctuation–dissipation
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A new method for preparation of RE2(CO3)3 by multi-membrane electroconversion 认领 引用
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作者 Guixia Fan Jiahong Sun +3 位作者 Yijun Cao Jiang Liu Yukun Huang Long Wang 《Journal of Rare Earths》 SCIE EI CAS CSCD 2025年第4期822-831,I0007,共10页
Preparing rare earth carbonates from rare earth chlorides is a common step in the smelting process for all rare earth ores;however,it produces large amounts of ammoniacal nitrogen wastewater and a chloriderich precipi... Preparing rare earth carbonates from rare earth chlorides is a common step in the smelting process for all rare earth ores;however,it produces large amounts of ammoniacal nitrogen wastewater and a chloriderich precipitate.This study proposes a novel,green and simple process for preparing low-chlorine lanthanum carbonate via a multi-membrane electroconversion approach.The effects of the CO2 flow rate,current density,lanthanum chloride concentration,and electroconversion time on the electroconversion process were systematically explored.Under the optimal process conditions(CO2 flow rate=0.5 L/min,current density=25 mA/cm2,LaCl3 concentration=0.3 mol/L,electroconversion time=60 min),a current efficiency of 75.77% was obtained,along with a unit energy consumption of5.44 kWh/kg.X-ray diffraction,Fourier transform infrared spectroscopy,thermogravimetric analysis,and laser particle size analysis results indicate that a pure La2(CO3)3·8H2O product is obtained with a median particle size of 6.53 μm and chlorine content of 0.0021%.In addition,scanning electron microscopy and transmission electron microscopy observations indicate that the crystallisation and growth of La2(CO3)3·8H2O conform to the oriented attachment and Ostwald ripening mechanisms.Thus,the proposed multi-membrane electroconversion method provides guidance toward the clean transformation of rare earth chlorides to low-chlorine lanthanum carbonates. 展开更多
关键词 Rare earths Carbon dioxide Electroconversion Lanthanum carbonate Crystallisation mechanism
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A Novel Glass Ceramic Back Plate Embedded with Needle-like Tetragonal TiO2 认领 引用
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作者 ZHONG Youfeng WANG Mingzhong +5 位作者 RAO Yu XU Yinsheng ZHANG Xianghua WU Dong LIN Shisheng LU Ping 《Journal of Wuhan University of Technology(Materials Science)》 SCIE EI CAS CSCD 2025年第3期660-667,共8页
In this smart era,more severe challenges have been brought to the mechanical performance of glass ceramic(GC)-based back plate.Herein,a new kind of GCs,the GCs embedded with high-aspect-ratio needle-like tetragonal Ti... In this smart era,more severe challenges have been brought to the mechanical performance of glass ceramic(GC)-based back plate.Herein,a new kind of GCs,the GCs embedded with high-aspect-ratio needle-like tetragonal TiO2,is developed.A comprehensive study was conducted to unearth the microstructure,glassy structure,crystallisation properties,and mechanical performance.Remarkably,in comparison with the precursor glass,the optimized GCs exhibits much stronger mechanical performance with Vickers hardness of 6.83 GPa,elastic modulus of 80.64 GPa,and fracture toughness of 2.63 MPa_·m~(1/2),because of the constructured net-shaped microstructure via needle-like morphologied crystals with high aspect ratio among glass matrix. 展开更多
关键词 glass ceramic crystallisation mechanical performance
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Optimisation of superplastic processing parameters for (Cu43Zr48Al_9)98Y_2 bulk metallic glasses 认领 引用 被引量：2
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作者 Bing Li Xuanxuan Xu +3 位作者 Hucheng Zhang Ke Yang Xinhui Fan Jinshan Li 《Journal of Rare Earths》 SCIE EI CAS CSCD 2019年第1期95-100,M0005,共6页
In this study,hot compression tests of (Cu43Zr48Al_9)98Y_2 bulk metallic glasses (BMGs) were performed,and their micro structure and thermal properties after the deformation were studied to explore the approp... In this study,hot compression tests of (Cu43Zr48Al_9)98Y_2 bulk metallic glasses (BMGs) were performed,and their micro structure and thermal properties after the deformation were studied to explore the appropriate range of their optimum processing parameters. The experimental results show that the superplastic deformation of (Cu43Zr48Al_9)98Y_2 bulk metallic glasses depends mainly on the temperature and strain rate. It is suitable for superplastic processing when the alloys are in the state of Newtonian flow and do not crystallise. The appropriate processing parameters of (Cu43Zr48Al_9)98Y_2 BMGs are the temperatures and strain rates, which are below the "dividing line". And when the temperature is above733 K, the strain rate must be>1×10-3 s-1. 展开更多
关键词 Bulk metallic glasses Superplastic Flow behaviour Crystallisation behaviour Rare earths
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First Order Phase Transitions as Radiation Processes, Part Two 认领 引用 被引量：4
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作者 Vitali A. Tatartchenko Pavel V. Smirnov Hongrong Jin 《Optics and Photonics Journal》 2014年第2期26-37,共12页
This paper presents new experimental results concerning the PeTa effect—infrared characteristic radiation under first order phase transitions, especially during deposition and condensation of vapours/gases and the cr... This paper presents new experimental results concerning the PeTa effect—infrared characteristic radiation under first order phase transitions, especially during deposition and condensation of vapours/gases and the crystallisation of melts. The abbreviation “PeTa effect” means Perel’man-Tatartchenko’s effect. The nature of the PeTa effect is transient radiation that a particle (i.e., atom, molecule or/and cluster) emits during a transition from a meta-stable higher energetic level (in a super-cooled melt or super-saturated vapour) to the stable condensed lower level (in a crystal or liquid). The radiation removes latent heat with photons of characteristic frequencies that are generated under this transition. This paper is the second in a set describing the appearance of PeTa radiation under air cooling with deposition and condensation of air components. The radiation was recorded using an IR Fourier Spectrometer with a highly sensitive MCT detector. Certain peculiarities of the recorded radiation as well as its applications in the physics of the atmospheres of Earth and Jupiter are analysed. 展开更多
关键词 PeTa Effect First Order Phase Transitions Vapour Condensation Vapour Deposition Melt Crystallisation Infrared Radiation Atmospheric Phenomena Igloo Effect Jupiter
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Fractionation of Palm Kernel Oil by Short Path Distillation 认领 引用
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作者 Muhamad Roddy Ramli Siew Wai Lin +1 位作者 Luqman Chuah Abdullah Thomas Choong Shean Yaw 《Journal of Food Science and Engineering》 2014年第2期82-95,共14页
Fractionation of palm kernel oil （PKO） by short path distillation （SPD） at two feed flow rates （135 g/h and 195 g/h） and six distillation temperatures, TD,s （200, 210, 220, 230, 240 and 250 ℃） was investigate... Fractionation of palm kernel oil （PKO） by short path distillation （SPD） at two feed flow rates （135 g/h and 195 g/h） and six distillation temperatures, TD,s （200, 210, 220, 230, 240 and 250 ℃） was investigated. Other distillation parameters, such as vacuum pressure （0.001 mbar）, blade rotation speed （400 rpm） and temperature of the feed material （60 ℃） were kept constant. The fractionated products, known as residue and distillate, were analysed for physico-chemical properties including fatty acid composition （FAC）, triacylglycerol （TAG） composition, slip melting point （SMP）, thermal analysis by differential scanning calorimetry （DSC） and solid fat content （SFC）. Product yield was measured as well. Crystallisation behaviour of PKO and the fractionated products were studied by measurement of isothermal crystallisation, Tc,. at 0, 5, 10, 15, 20 and 25 ℃. The distillates, collected at all fractionation temperatures, were enriched with caprylic, capric and lauric acids. These fractions were also concentrated with low molecular weight and C36 TAGs. Distillates obtained at higher TDis （230-250 ℃） exhibited higher in SMP and SFC. On the other hand, the residual oils collected at all fractionation temperatures contained higher amount of long-chain fatty acid and palmitic acid. These fractions were enriched with high molecular weight TAGs. Residues obtained at lower Tois （200-220 ℃） were low in SMP and comparable SFC with PKO. Changes in fatty acid and TAG composition resulted in different crystallisation behaviour of the fractions. Distillates collected at all fractionation temperatures crystallised in a sharper peak while residues obtained at higher T Dis （230-250 ℃） showed broader crystallisation peaks, as shown by the DSC thermograms. 展开更多
关键词 Palm kernel oil short path distillation palm kernel distillates palm kernel residues crystallisation behaviours.
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Chemical and magnetic tuneability in structurally defined hetero-trimetallic dendrimers 认领 引用
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作者 Ingrid Suzana Susanne M.Rupf +5 位作者 Cédric Pécou Elodie Rousset A.K.Fazlur Rahman Bastian Klemke Valérie Marvaud Moritz Malischewski 《Inorganic Chemistry Frontiers》 SCIE EI CAS CSCD 2026年第5期1821-1828,共8页
The inaccessibility of magnetic dendrimers stems not only from the complexity of their synthesis but more critically from the challenge of crystallising dendritic structures.Magnetic architectures are difficult to dec... The inaccessibility of magnetic dendrimers stems not only from the complexity of their synthesis but more critically from the challenge of crystallising dendritic structures.Magnetic architectures are difficult to decipher without X-ray data considering magneto-structural correlations for the rational design of molecular magnets and better understanding of the physical and magnetic properties.Here,we report the synthesis and characterisation of a tuneable magnetic hetero-trimetallic dendrimer family,MLn3Co6,with Ln3+=La,Gd,Tb,Dy and M3+=Cr or Co.We present,for the first time,a hetero-trimetallic dendrimer with a fully resolved X-ray structure and direct mass spectrometry evidence,providing unprecedented insight into the structural and magnetic properties of metallo-dendrimers.Furthermore,the chemical flexibility enables the synthesis of species with distinct magnetic behaviours depending on the incorporated metal ions.The choice of spin carriers determines whether the system exhibits a high-spin molecule behaviour or slow relaxation of magnetisation. 展开更多
关键词 chemical tuneability magnetic dendrimers magnetic tuneability molecular magnets structurally defined hetero trimetallic dendrimers crystallising dendritic structuresmagnetic x ray structure magneto structural correlations
Ostwald Ripening as a Tool for Controlling Dynamic Nanomaterials Special Collection: 2025 Emerging Investigators 认领 引用
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作者 Stephen D.P.Fielden 《Aggregate》 EI CAS CSCD 2025年第9期1-3,共3页
Wilhelm Ostwald first reported his studies of nucleation and crystallisation around 125 years ago[1].Amongst other observations,he found that the average crystal size within a saturated solution increases over time.Th... Wilhelm Ostwald first reported his studies of nucleation and crystallisation around 125 years ago[1].Amongst other observations,he found that the average crystal size within a saturated solution increases over time.This so-called‘ripening’occurs because of the Gibbs-Thomson effect,whereby material becomes increasingly soluble when located within an ever smaller crystal.In other words,a solution can be supersaturated in large crystals but undersaturated in small ones. 展开更多
关键词 supersaturation Gibbs Thomson effect nucleation crystallisation crystal size Ostwald ripening undersaturation dynamic nanomaterials
Preparation of microparticles and nanoparticles using membrane-assisted dispersion,micromixing,and evaporation processes 认领 引用
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作者 Goran T.Vladisavljevic 《Particuology》 SCIE EI CAS CSCD 2024年第1期30-44,共15页
Synthetic microporous membranes are increasingly used for energy-efficient and controlled production of micro-and nanoparticles and micro-and nanoemulsions with tuneable morphology and physico-chemical properties thro... Synthetic microporous membranes are increasingly used for energy-efficient and controlled production of micro-and nanoparticles and micro-and nanoemulsions with tuneable morphology and physico-chemical properties through various micromixing,emulsification,and evaporation processes.In emul-sification processes,the membrane pores are used for dispersed phase injection and size-controlled generation of droplets and droplet-templated particles.In micromixing processes,membrane is utilised as a micromixer for mixing two miscible liquids,usually solvent and antisolvent-rich solutions,which leads to the creation of supersaturation and subsequent nanoprecipitation or crystallisation.In mem-brane evaporation processes,membrane is used to prevent phase dispersion while allowing efficient molecular diffusion of solvent and/or antisolvent vapour through gas-filled pores.Membrane dispersion processes can be operated continuously by decoupling shear stress on the membrane surface from cross flow using tube insets,flow pulsations,swirling flow,membrane oscillations or membrane rotations.Droplet generation and solidification can be performed continuously in a single pass by connecting membrane module with a downstream reactor.Membrane dispersion processes can be used for pro-duction of nanoparticles such as nanovesicles(liposomes,micelles,ethosomes,and niosomes),nanogels,polymeric,lipid and metallic nanoparticles,and nanocrystals.The main advantages of membrane-assisted particle generation are in low energy consumption,controlled geometry and hydrodynamic conditions at the microscale level,flexible throughput due to modular and scalable design of membrane devices,and a wide choice of available microporous membranes with various wall porosities,wetta-bilities,pore sizes,and pore morphologies to suit different applications. 展开更多
关键词 Nanoparticles Microparticles Nanoemulsions Microemulsions Microporous membrane Crystallisation Flash nanoprecipitation Emulsification Zero liquid discharge
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