Rapid Evaporation of Water on Graphene/Graphene-Oxide: A Molecular Dynamics Study

Li, Qibin; Xiao, Yitian; Shi, Xiaoyang; Song, Shufeng

doi:10.3390/nano7090265

Cited by 80 publications

(25 citation statements)

References 34 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Consequently, they cannot be accurately observed and measured through the conventional experimental approaches. Molecular dynamics (MD) [7][8][9][10][11][12] simulation is an effective approach to simulate the atomic motion based on the Newtonian mechanics, which has been widely adopted by numerous scholars to examine the melting mechanism and sintering characteristics of Cu and Au NPs. For instance, Zhu and Averback [13,14] investigated multiple Cu NP sintering processes and pointed out the important influence of grain boundary sliding on the sintering rate.…”

Section: Introductionmentioning

confidence: 99%

Molecular Dynamics Simulation of the Cu/Au Nanoparticle Alloying Process

Zhang

Tian

et al. 2019

Journal of Nanomaterials

Self Cite

View full text Add to dashboard Cite

Sintering is an important approach for the alloying of different metals, which is affected by factors such as temperature, grain size, and material properties. And it represents a complex thermodynamic process. This paper had adopted the molecular dynamics methods to investigate the evolution process of nanostructure during the sintering of Cu and Au nanoparticles. The changes in crystalline during the nanosintering process were observed, and the radial distribution function of atoms, the shrinkage ratio, and the sintering neck of the systems were discussed. The initial sintering temperature and melting temperature of the system were obtained; at the same time, the characteristics of the sintering neck with changes in temperature during the nanosintering process were revealed.

show abstract

Section: Introductionmentioning

confidence: 99%

Molecular Dynamics Simulation of the Cu/Au Nanoparticle Alloying Process

Zhang

Tian

et al. 2019

Journal of Nanomaterials

Self Cite

View full text Add to dashboard Cite

show abstract

“…The MD simulations were performed using largescale atomic/molecular massively parallel simulator software [35][36][37]. The Lennard-Jones (LJ) potential and the TIP4P model [38,39] were adopted as the force field for methane and water because of its computational simplicity, respectively. Although TIP4P and SPCE models were widely used in describing water interactions, the LJ potential was usually adopted as the force field for methane.…”

Section: Model and Computational Methods 21 Simulation Modelmentioning

confidence: 99%

Molecular dynamics simulation of sI methane hydrate under compression and tension

2020

View full text Add to dashboard Cite

AbstractMolecular dynamics (MD) analysis of methane hydrate is important for the application of methane hydrate technology. This study investigated the microstructure changes of sI methane hydrate and the laws of stress–strain evolution under the condition of compression and tension by using MD simulation. This study further explored the mechanical property and stability of sI methane hydrate under different stress states. Results showed that tensile and compressive failures produced an obvious size effect under a certain condition. At low temperature and high pressure, most of the clathrate hydrate maintained a stable structure in the tensile fracture process, during which only a small amount of unstable methane broke the structure, thereby, presenting a free-motion state. The methane hydrate cracked when the system reached the maximum stress in the loading process, in which the maximum compressive stress is larger than the tensile stress under the same experimental condition. This study provides a basis for understanding the microscopic stress characteristics of methane hydrate.

show abstract

“…In theory, the endothermic energy (Δh MOHC ) of MOHC consists mainly of three parts [10,22]: (a) phase transition enthalpy of organic medium (Δh Fluid ), (b) internal energy change of MOF particles ((∫C p dT) MOF ), and (c) desorption energy of fluid medium in MOF. It can be expressed as follows, where x is the mass fraction of MOF in MOHC:…”

Section: Simulation Methodsmentioning

confidence: 99%

Molecular Simulations of Adsorption and Thermal Energy Storage of Mixed R1234ze/UIO-66 Nanoparticle Nanofluid

Wang

Tang

Tian

et al. 2019

Journal of Nanomaterials

View full text Add to dashboard Cite

In the process of adsorption and separation of fluid molecules on the solid surface of porous nanomaterials, the mutual transformation of thermal energy and surface energy can improve the heat absorption and energy utilization efficiency of circulating working medium. In this study, the adsorption, thermal energy storage, and mean square displacement of the minimum energy adsorption configuration of R1234ze in UIO-66 were studied by molecular simulations, including molecular dynamics (MD) and grand canonical Monte Carlo (GCMC) simulations. The results show that the thermal energy storage density of R1234ze/UIO-66 mixed working medium is significantly higher than that of pure working medium in the temperature range of 20 K-140 K. However, the increase rate of thermal energy storage density decreases significantly as temperature rises, and the mean square displacement and diffusion coefficient increase with increasing temperature.

show abstract

Rapid Evaporation of Water on Graphene/Graphene-Oxide: A Molecular Dynamics Study

Cited by 80 publications

References 34 publications

Molecular Dynamics Simulation of the Cu/Au Nanoparticle Alloying Process

Molecular Dynamics Simulation of the Cu/Au Nanoparticle Alloying Process

Molecular dynamics simulation of sI methane hydrate under compression and tension

Molecular Simulations of Adsorption and Thermal Energy Storage of Mixed R1234ze/UIO-66 Nanoparticle Nanofluid

Contact Info

Product

Resources

About