Cargando…

Interface Characteristics of Neat Melts and Binary Mixtures of Polyethylenes from Atomistic Molecular Dynamics Simulations

Molecular dynamics simulations of free-standing thin films of neat melts of polyethylene (PE) chains up to C(150)H(302) and their binary mixtures with n-C(13)H(28) are performed employing a united atom model. We estimate the surface tension values of PE melts from the atomic virial tensor over a ran...

Descripción completa

Detalles Bibliográficos
Autores principales:	Lee, Sanghun, Frank, Curtis W., Yoon, Do Y.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2020
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7284576/ https://www.ncbi.nlm.nih.gov/pubmed/32384644 http://dx.doi.org/10.3390/polym12051059

Ejemplares similares

Intermolecular Interactions as a Measure of Dapsone Solubility in Neat Solvents and Binary Solvent Mixtures
por: Cysewski, Piotr, et al.
Publicado: (2023)

Molecular Dynamics Simulations for Resolving Scaling Laws of Polyethylene Melts
por: Takahashi, Kazuaki Z., et al.
Publicado: (2017)

Exploring the Solubility Limits of Edaravone in Neat Solvents and Binary Mixtures: Experimental and Machine Learning Study
por: Przybyłek, Maciej, et al.
Publicado: (2023)

Atomistic Simulation of Flow-Induced Microphase Separation and Crystallization of an Entangled Polyethylene Melt Undergoing Uniaxial Elongational Flow and the Role of Kuhn Segment Extension
por: Nafar Sefiddashti, Mohammad Hadi, et al.
Publicado: (2023)

Atomistic Simulations of the Permeability and Dynamic Transportation Characteristics of Diamond Nanochannels
por: Li, Bingqing, et al.
Publicado: (2022)

Spectroscopic Study of Solvent Effects on the Electronic Absorption Spectra of Flavone and 7-Hydroxyflavone in Neat and Binary Solvent Mixtures
por: Sancho, Matias I., et al.
Publicado: (2011)

Thermodynamic Characteristics of Phenacetin in Solid State and Saturated Solutions in Several Neat and Binary Solvents
por: Przybyłek, Maciej, et al.
Publicado: (2021)

Connecting glass-forming ability of binary mixtures of soft particles to equilibrium melting temperatures
por: Nie, Yunhuan, et al.
Publicado: (2020)

Atomistic Simulation Informs Interface Engineering of Nanoscale LiCoO(2)
por: Dahl, Spencer, et al.
Publicado: (2022)

Dynamic coupling between particle-in-cell and atomistic simulations
por: Veske, Mihkel, et al.
Publicado: (2020)

Multisecond ligand dissociation dynamics from atomistic simulations
por: Wolf, Steffen, et al.
Publicado: (2020)

Understanding the Interactions between Triolein and Cosolvent Binary Mixtures Using Molecular Dynamics Simulations
por: Nyepetsi, Maipelo, et al.
Publicado: (2022)

Uncertainty Quantification for Mechanical Properties of Polyethylene Based on Fully Atomistic Model
por: Vu-Bac, Nam, et al.
Publicado: (2019)

Effect of neat and binary vehicle systems on the solubility and cutaneous delivery of piperine
por: Alomrani, Abdullah Hasan, et al.
Publicado: (2018)

Dynamical behaviour of the binary mixture with non-conservative dynamical variables
por: Batsevych, O F, et al.
Publicado: (2002)

Interface Characterization Between Polyethylene/Silica in Engineered Cementitious Composites by Molecular Dynamics Simulation
por: Zhou, Shuai, et al.
Publicado: (2019)

Nanotribological Properties of Oxidized Diamond/Silica Interfaces: Insights into the Atomistic Mechanisms of Wear and Friction by Ab Initio Molecular Dynamics Simulations
por: Ta, Huong Thi Thuy, et al.
Publicado: (2023)

Thermal conductance of Teflon and Polyethylene: Insight from an atomistic, single-molecule level
por: Buerkle, Marius, et al.
Publicado: (2017)

Skin Penetration and Permeation Properties of Transcutol®—Neat or Diluted Mixtures
por: Osborne, David W., et al.
Publicado: (2018)

Material Property Recovery by Controlling the Melt Memory Effects on Recrystallization and on Crystal Deformation: An Approach by the Molecular Dynamics Simulation for Polyethylene
por: Yamamoto, Takashi, et al.
Publicado: (2022)

Adsorption Properties and Composition of Binary Kolliphor Mixtures at the Water–Air Interface at Different Temperatures
por: Szaniawska, Magdalena, et al.
Publicado: (2022)

Molecular Dynamics Simulation of the Soret Effect on Two Binary Liquid Solutions with Equimolar n-Alkane Mixtures
por: Zhong, Jun, et al.
Publicado: (2021)

The biophysical properties of ethanolamine plasmalogens revealed by atomistic molecular dynamics simulations
por: Rog, Tomasz, et al.
Publicado: (2016)

Atomistic Molecular Dynamics Simulations of Propofol and Fentanyl in Phosphatidylcholine Lipid Bilayers
por: Faulkner, Christopher, et al.
Publicado: (2020)

From jamming to fast compaction dynamics in granular binary mixtures
por: Pillitteri, Salvatore, et al.
Publicado: (2019)

Pyrochlore Compounds From Atomistic Simulations
por: Connor, Timothy, et al.
Publicado: (2021)

Insight into the Structure and Dynamics of Polymers by Neutron Scattering Combined with Atomistic Molecular Dynamics Simulations
por: Arbe, Arantxa, et al.
Publicado: (2020)

Into the dynamics of rotaxanes at atomistic resolution
por: Leanza, Luigi, et al.
Publicado: (2023)

Spallation Characteristics of Single Crystal Aluminum with Copper Nanoparticles Based on Atomistic Simulations
por: Jiang, Dong-Dong, et al.
Publicado: (2021)

Interaction of Cyanine-D112 with Binary Lipid Mixtures: Molecular Dynamics Simulation and Differential Scanning Calorimetry Study
por: Li, Jinhui, et al.
Publicado: (2022)

Correction to “Molecular Dynamics Simulation of the Soret Effect on Two Binary Liquid Solutions with Equimolar n-Alkane Mixtures”
por: Zhong, Jun, et al.
Publicado: (2022)

Atomistic Modelling of Confined Polypropylene Chains between Ferric Oxide Substrates at Melt Temperature
por: Gooneie, Ali, et al.
Publicado: (2016)

Determination of Biomembrane Bending Moduli in Fully Atomistic Simulations
por: Levine, Zachary A., et al.
Publicado: (2014)

Atomistic Mechanism of MicroRNA Translation Upregulation via Molecular Dynamics Simulations
por: Ye, Wei, et al.
Publicado: (2012)

Aggregation behaviour of amphiphilic cyclodextrins: the nucleation stage by atomistic molecular dynamics simulations
por: Raffaini, Giuseppina, et al.
Publicado: (2015)

Atomistic Molecular Dynamics Simulations of the Initial Crystallization Stage in an SWCNT-Polyetherimide Nanocomposite
por: Nazarychev, Victor M., et al.
Publicado: (2017)

Adsorption of Fibronectin Fragment on Surfaces Using Fully Atomistic Molecular Dynamics Simulations
por: Liamas, Evangelos, et al.
Publicado: (2018)

Atomistic molecular dynamics simulations of tubulin heterodimers explain the motion of a microtubule
por: Nasedkin, Alexandr, et al.
Publicado: (2021)

Atomistic Molecular Dynamics Simulations of Lipids Near TiO(2) Nanosurfaces
por: Ivanov, Mikhail, et al.
Publicado: (2021)

Melt-Electrospun Polyethylene Nanofiber Obtained from Polyethylene/Polyvinyl Butyral Blend Film
por: Zakaria, Mohammad, et al.
Publicado: (2020)

Cannot write session to /tmp/vufind_sessions/sess_g5desicgq21hm5aa4fvh8p8dme