Cargando…

Toward Predictive Molecular Dynamics Simulations of Asphaltenes in Toluene and Heptane

[Image: see text] The conventional definition of asphaltenes is based on their solubility in toluene and their insolubility in heptane. We have utilized this definition to study the influence of partial charge parametrization on the aggregation behavior of asphaltenes using classical atomistic molec...

Descripción completa

Detalles Bibliográficos
Autores principales:	Glova, Artyom D., Larin, Sergey V., Nazarychev, Victor M., Kenny, Josè M., Lyulin, Alexey V., Lyulin, Sergey V.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2019
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6882142/ https://www.ncbi.nlm.nih.gov/pubmed/31788635 http://dx.doi.org/10.1021/acsomega.9b02992

Ejemplares similares

Influence of Asphaltene Modification on Structure of P3HT/Asphaltene Blends: Molecular Dynamics Simulations
por: Borzdun, Natalia, et al.
Publicado: (2022)

Cooling-Rate Computer Simulations for the Description of Crystallization of Organic Phase-Change Materials
por: Nazarychev, Victor M., et al.
Publicado: (2022)

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

Toward realistic computer modeling of paraffin-based composite materials: critical assessment of atomic-scale models of paraffins
por: Glova, Artyom D., et al.
Publicado: (2019)

Correction: Toward realistic computer modeling of paraffin-based composite materials: critical assessment of atomic-scale models of paraffins
por: Volgin, Igor V., et al.
Publicado: (2020)

Structural Ordering in SWCNT-Polyimide Nanocomposites and Its Influence on Their Mechanical Properties
por: Larin, Sergey V., et al.
Publicado: (2018)

The Effect of Mechanical Elongation on the Thermal Conductivity of Amorphous and Semicrystalline Thermoplastic Polyimides: Atomistic Simulations
por: Nazarychev, Victor M., et al.
Publicado: (2023)

Grafting-Induced Structural Ordering of Lactide Chains
por: Glova, Artyom D., et al.
Publicado: (2019)

The Transport Properties of Semi-Crystalline Polyetherimide BPDA-P3 in Amorphous and Ordered States: Computer Simulations
por: Dobrovskiy, Alexey Y., et al.
Publicado: (2022)

Computer Simulations of Deep Eutectic Solvents: Challenges, Solutions, and Perspectives
por: Tolmachev, Dmitry, et al.
Publicado: (2022)

Rheological and Mechanical Properties of Thermoplastic Crystallizable Polyimide-Based Nanocomposites Filled with Carbon Nanotubes: Computer Simulations and Experiments
por: Nazarychev, Victor M., et al.
Publicado: (2022)

Transport Properties of Thermoplastic R-BAPB Polyimide: Molecular Dynamics Simulations and Experiment
por: Volgin, Igor V., et al.
Publicado: (2019)

Molecular Dynamics Simulations of Substrate Hydrophilicity and Confinement Effects in Capped Nafion Films
por: Sengupta, Soumyadipta, et al.
Publicado: (2018)

Molecular Modeling of Structure and Dynamics of Nafion Protonation States
por: Sengupta, Soumyadipta, et al.
Publicado: (2019)

Machine Learning with Enormous “Synthetic” Data Sets: Predicting Glass Transition Temperature of Polyimides Using Graph Convolutional Neural Networks
por: Volgin, Igor V., et al.
Publicado: (2022)

Formation mechanism of bound rubber in elastomer nanocomposites: a molecular dynamics simulation study
por: Liu, Jun, et al.
Publicado: (2018)

Investigating the Influence of n-Heptane versus n-Nonane upon the Extraction of Asphaltenes
por: Alostad, Latifa K., et al.
Publicado: (2022)

Salt concentration dependence of the mechanical properties of LiPF(6)/poly(propylene glycol) acrylate electrolyte at a graphitic carbon interface: A reactive molecular dynamics study
por: Verners, Osvalds, et al.
Publicado: (2018)

Dissipative Particle Dynamics Modeling of Polyelectrolyte Membrane–Water Interfaces
por: Sengupta, Soumyadipta, et al.
Publicado: (2020)

Molecular Weight Segregation and Thermal Conductivity of Polydisperse Wax–Graphene Nanocomposites
por: Boomstra, Maarten, et al.
Publicado: (2023)

Experimental analyzing the effect of n-heptane concentration and angular frequency on the viscoelastic behavior of crude oil containing asphaltene
por: Fazeli, Mohammadjavad, et al.
Publicado: (2022)

Development and Testing of an All-Atom Force Field for Diketopyrrolopyrrole Polymers with Conjugated Substituents
por: Sundaram, Vivek, et al.
Publicado: (2020)

Effect of Solvent Removal Rate and Annealing on the Interface Properties in a Blend of a Diketopyrrolopyrrole-Based Polymer with Fullerene
por: Sundaram, Vivek, et al.
Publicado: (2022)

Modified Technogenic Asphaltenes as Enhancers of the Thermal Conductivity of Paraffin
por: Gorbacheva, Svetlana N., et al.
Publicado: (2023)

Propylene Oxide Addition Effect on the Chemical Speciation of a Fuel-Rich Premixed n-Heptane/Toluene Flame
por: Dmitriev, Artëm M., et al.
Publicado: (2022)

Asphaltene-Stabilized Polyisobutylene Pressure-Sensitive Adhesives for Ultraviolet Protection and Surface Bonding
por: Melekhina, Viktoria Y., et al.
Publicado: (2023)

Asphaltenes from Heavy Crude Oil as Ultraviolet Stabilizers against Polypropylene Aging
por: Melekhina, Viktoria Y., et al.
Publicado: (2023)

aRDG Analysis of Asphaltene Molecular Viscosity and Molecular Interaction Based on Non-Equilibrium Molecular Dynamics Simulation
por: Lin, Qunchao, et al.
Publicado: (2022)

Probing the Effect of Aliphatic Ionic Liquids on Asphaltene Aggregation Using Classical Molecular Dynamics Simulations
por: Aswath, Surabhi, et al.
Publicado: (2023)

Molecular Dynamics Simulations of Asphaltene Aggregation: Machine-Learning Identification of Representative Molecules, Molecular Polydispersity, and Inhibitor Performance
por: Pétuya, Rémi, et al.
Publicado: (2023)

Epoxy Phase-Change Materials Based on Paraffin Wax Stabilized by Asphaltenes
por: Ilyina, Svetlana O., et al.
Publicado: (2023)

Three-Dimensional Endoscopy-Assisted Excision and Reconstruction for Metastatic Disease of the Dorsal and Lumbar Spine: Early Results
por: Lyulin, Sergey, et al.
Publicado: (2022)

Immunologic response in patients with polytrauma
por: Mukhametov, Ural, et al.
Publicado: (2022)

Electro-osmotic Drag and Thermodynamic Properties of Water in Hydrated Nafion Membranes from Molecular Dynamics
por: Rahbari, Ahmadreza, et al.
Publicado: (2022)

Development of a Computational Fluid Dynamics Compositional Wellbore Simulator for Modeling of Asphaltene Deposition
por: Fallahnejad, Gholamreza, et al.
Publicado: (2021)

Functions of the bone morphogenetic protein signaling pathway through non-coding RNAs
por: Mukhametov, Ural, et al.
Publicado: (2022)

Hot-Melt and Pressure-Sensitive Adhesives Based on Styrene-Isoprene-Styrene Triblock Copolymer, Asphaltene/Resin Blend and Naphthenic Oil
por: Ilyin, Sergey O., et al.
Publicado: (2022)

Dissipative Particle Dynamics-Based Simulation of the Effect of Asphaltene Structure on Oil–Water Interface Properties
por: Liang, Chonghao, et al.
Publicado: (2023)

Molecular structure characterization of asphaltene in the presence of inhibitors with nanoemulsions
por: Alhreez, Mahmoud, et al.
Publicado: (2019)

Acrylonitrile–Acrylic Acid Copolymer Ultrafiltration Membranes for Selective Asphaltene Removal from Crude Oil
por: Yushkin, Alexey A., et al.
Publicado: (2023)

Cannot write session to /tmp/vufind_sessions/sess_9pb7ncou4njeaeb8s31aqnotfi