Melting–Freezing Transition of Monolayer Water Confined by Phosphorene Plates

Nie, Guo-Xi; Huang, Jingxin

doi:10.1021/acs.jpcb.6b02473

Cited by 16 publications

(8 citation statements)

References 55 publications

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“…The interaction between phosphorene and water molecules is described by L-J potential, which decreases sharply when the atomic distance is larger than 10 Å. Therefore, 10, 12, or 15 Å are often used as the cutoff distances for L-J potential in simulations. ,, As a result, the interaction of the water molecules with the fourth layer is so weak that it is virtually negligible when compared with that with the first three layers. That is, the reason why the interaction potential energy reaches a constant value when the number of layers is greater than three, and the WCA decreases with the increasing number of phosphorene layers from 1 to 3 and then converges to a constant value when the number of layers exceeds 3.…”

Section: Resultsmentioning

confidence: 99%

“…In recent years, the wetting and diffusion behaviors of water in/on nanomaterials, such as graphene, − carbon nanotube, − boron-nitride, − WS 2 , and MoS 2 − have been extensively studied. We note, however, that the research on the interfacial behavior of water on phosphorene has just started. , Although the wetting and diffusion behaviors of water droplets (with a fixed number of water molecules) on pristine phosphorene surfaces have been studied, , the macroscopic contact angle of water droplets on phosphorene remains unexplored. To obtain this intrinsic property, water droplets with different sizes should be used .…”

Section: Introductionmentioning

confidence: 99%

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Anisotropic Wetting Characteristics of Water Droplets on Phosphorene: Roles of Layer and Defect Engineering

et al. 2018

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We study the wetting behavior of water droplets on pristine and defective phosphorene using molecular dynamics simulations. It is found that unlike prototypical two-dimensional materials such as graphene and MoS2, phosphorene exhibits an anisotropic contact angle along armchair and zigzag directions. This anisotropy is tunable with increasing the number of layers and vacancy concentration. More specifically, the water contact angles decrease with increasing the number of layers, indicating the importance of water–substrate interactions. The contact angles along both armchair and zigzag directions increase with the increasing vacancy concentration, and the anisotropy disappears when the defect concentration is high. For an in-plane pristine-defective phosphorene heterostructure, when the junction is zigzag-oriented, a spontaneous diffusion of water droplets from the defective region to the pristine region occurs; when the junction is armchair-oriented, however, the spontaneous motion is suppressed. The energetic factor plays a role for the difference in the motion of water droplets along zigzag and armchair directions. Our work highlights the unique and fascinating directional wetting behavior of water droplets on phosphorene.

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Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Anisotropic Wetting Characteristics of Water Droplets on Phosphorene: Roles of Layer and Defect Engineering

et al. 2018

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“…Starting from a hot homogenous water, the exothermic enthalpy of formation of mean-range order below T n+ = 295.3 K (22.1 °C) [ 34 ] was progressively equal to −0.0818 ×334 = −27.3 J/g by homogenous nucleation during slow cooling through T n+ . The value of T n+ in water was confirmed by numerical simulations of the melting temperature of an ultrathin layer of hexagonal ice [ 19 , 56 , 57 , 58 ]. The water enthalpy variation being equal to 92 J/g from 22.1 to 0 °C, the temperature of 0 °C was quickly attained by the hot system because of the recovery of exothermic enthalpy.…”

Section: Perspectives: Mpemba Effect and Bonding-antibonding Of Superatomsmentioning

confidence: 86%

Building and Breaking Bonds by Homogenous Nucleation in Glass-Forming Melts Leading to Transitions in Three Liquid States

Tournier

Ojovan

2021

Materials

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The thermal history of melts leads to three liquid states above the melting temperatures Tm containing clusters—bound colloids with two opposite values of enthalpy +Δεlg × ΔHm and −Δεlg × ΔHm and zero. All colloid bonds disconnect at Tn+ > Tm and give rise in congruent materials, through a first-order transition at TLL = Tn+, forming a homogeneous liquid, containing tiny superatoms, built by short-range order. In non-congruent materials, (Tn+) and (TLL) are separated, Tn+ being the temperature of a second order and TLL the temperature of a first-order phase transition. (Tn+) and (TLL) are predicted from the knowledge of solidus and liquidus temperatures using non-classical homogenous nucleation. The first-order transition at TLL gives rise by cooling to a new liquid state containing colloids. Each colloid is a superatom, melted by homogeneous disintegration of nuclei instead of surface melting, and with a Gibbs free energy equal to that of a liquid droplet containing the same magic atom number. Internal and external bond number of colloids increases at Tn+ or from Tn+ to Tg. These liquid enthalpies reveal the natural presence of colloid–colloid bonding and antibonding in glass-forming melts. The Mpemba effect and its inverse exist in all melts and is due to the presence of these three liquid states.

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“…These results have potential applications to control transient mass transfer in various biochemical systems, such as tracing medicine particles and preventing chemical leaks. It was also promising for revealing more physical properties based on the model of chemical waves like geometric phases, [ 49,50 ] diffusion behavior in nanoscale, [ 51,52 ] and symmetry breaking. [ 53 ]…”

Section: Discussionmentioning

confidence: 99%

Controlling Chemical Waves by Transforming Transient Mass Transfer

Zhang

Huang

2021

Advcd Theory and Sims

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Manipulating transient mass transfer plays a crucial role in physics, chemistry, biology, and other fields. One typical example is chemical waves, whose concentration profiles have spatiotemporal variations. Based on a general model associated with the advection‐diffusion equation, an optimized transformation‐mass‐transfer theory is proposed to flexibly control transient mass transfer. As an example application, a class of separators is theoretically designed to achieve the separation of chemical waves. Meanwhile, three typical types of devices for cloaking, concentrating, and rotating chemical waves are proposed successfully, thus offering more versatile control methods. Such theoretical analysis is well confirmed by the computer simulations. These results provide insights into novel manipulation of chemical waves associated with biochemical reactions and promote potential applications for transient mass diffusion.

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Melting–Freezing Transition of Monolayer Water Confined by Phosphorene Plates

Cited by 16 publications

References 55 publications

Anisotropic Wetting Characteristics of Water Droplets on Phosphorene: Roles of Layer and Defect Engineering

Anisotropic Wetting Characteristics of Water Droplets on Phosphorene: Roles of Layer and Defect Engineering

Building and Breaking Bonds by Homogenous Nucleation in Glass-Forming Melts Leading to Transitions in Three Liquid States

Controlling Chemical Waves by Transforming Transient Mass Transfer

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