4.5 Article

Improved liquid viscosity prediction with the novel TLVMie force field for branched hydrocarbons

相关参考文献

注意:仅列出部分参考文献,下载原文获取全部文献信息。
Article Thermodynamics

Liquid viscosity oriented parameterization of the Mie potential for reliable predictions of normal alkanes and alkylbenzenes

Daniel J. Carlson et al.

Summary: Liquid viscosity is a difficult property to predict accurately. Molecular simulation shows potential for accurate prediction, but the numerous variables in the model and method can greatly affect predictive capability. This study explores a standardized simulation method and data analysis procedures, as well as force field parameterization for simultaneous density and viscosity prediction, resulting in a robust prediction method for compounds outside the training set. The results demonstrate significant improvement over current prediction approaches.

FLUID PHASE EQUILIBRIA (2022)

Review Thermodynamics

Proper Use of the DIPPR 801 Database for Creation of Models, Methods, and Processes

Joseph C. Bloxham et al.

Summary: The DIPPR 801 database, maintained by the Design Institute for Physical Properties, is the world's largest collection of critically evaluated pure-species thermophysical property data, widely used by engineers and academics. This paper responds to the misuse of this database in literature by explaining the critical evaluation process for property values and outlining common mistakes, as well as providing a guide for using the DIPPR database for academic and industrial purposes.

JOURNAL OF CHEMICAL AND ENGINEERING DATA (2021)

Article Chemistry, Physical

Shear viscosity prediction of alcohols, hydrocarbons, halogenated, carbonyl, nitrogen-containing, and sulfur compounds using the variable force fields

Qiang Zhu et al.

Summary: The study implemented the VaFF protocol for predicting the viscosity of organic liquids, identifying hydrogen bonding interactions and the number of atoms/rings as important factors in viscosity prediction through feature learning.

JOURNAL OF CHEMICAL PHYSICS (2021)

Article Engineering, Chemical

Pure Substance and Mixture Viscosities Based on Entropy Scaling and an Analytic Equation of State

Oliver Loetgering-Lin et al.

INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH (2018)

Article Thermodynamics

Optimized Mie Potentials for Phase Equilibria: Application to Branched Alkanes

Jason R. Mick et al.

JOURNAL OF CHEMICAL AND ENGINEERING DATA (2017)

Article Chemistry, Medicinal

Bottled SAFT: A Web App Providing SAFT-γ Mie Force Field Parameters for Thousands of Molecular Fluids

Asmund Ervik et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2016)

Article Engineering, Chemical

Group Contribution Method for Viscosities Based on Entropy Scaling Using the Perturbed-Chain Polar Statistical Associating Fluid Theory

Oliver Loetgering-Lin et al.

INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH (2015)

Article Chemistry, Physical

Reliable Viscosity Calculation from Equilibrium Molecular Dynamics Simulations: A Time Decomposition Method

Yong Zhang et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)

Meeting Abstract Biophysics

Moltemplate a Coarse-Grained Model Assembly Tool

Andrew I. Jewett et al.

BIOPHYSICAL JOURNAL (2013)

Article Thermodynamics

Experimental and VTPR-predicted volumetric properties of branched hexanes

Hernando Guerrero et al.

FLUID PHASE EQUILIBRIA (2013)

Article Thermodynamics

Density, Viscosity, Speed of Sound, and Bulk Modulus of Methyl Alkanes, Dimethyl Alkanes, and Hydrotreated Renewable Fuels

Dianne J. Luning Prak et al.

JOURNAL OF CHEMICAL AND ENGINEERING DATA (2013)

Article Computer Science, Interdisciplinary Applications

Implementing molecular dynamics on hybrid high performance computers - Particle-particle particle-mesh

W. Michael Brown et al.

COMPUTER PHYSICS COMMUNICATIONS (2012)

Article Computer Science, Interdisciplinary Applications

Implementing molecular dynamics on hybrid high performance computers - short range forces

W. Michael Brown et al.

COMPUTER PHYSICS COMMUNICATIONS (2011)

Article Thermodynamics

Experimental and Predicted Kinematic Viscosities for Alkane plus Chloroalkane Mixtures

Hernando Guerrero et al.

JOURNAL OF CHEMICAL AND ENGINEERING DATA (2011)

Article Chemistry, Multidisciplinary

PACKMOL: A Package for Building Initial Configurations for Molecular Dynamics Simulations

L. Martinez et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2009)

Article Chemistry, Physical

Mie Potentials for Phase Equilibria Calculations: Application to Alkanes and Perfluoroalkanes

Jeffrey J. Potoff et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2009)

Article Thermodynamics

Saturated liquid viscosity of cyclopentane and isopentane

RF Ma et al.

JOURNAL OF CHEMICAL AND ENGINEERING DATA (2003)

Article Thermodynamics

Viscosity of some binary mixtures of arenes

BS Lark et al.

INTERNATIONAL JOURNAL OF THERMOPHYSICS (2003)

Article Engineering, Environmental

Viscosity estimation at low temperatures (Tr < 0.75) for organic liquids from group contributions

HC Hsu et al.

CHEMICAL ENGINEERING JOURNAL (2002)

Article Chemistry, Physical

A new united atom force field for α-olefins

SK Nath et al.

JOURNAL OF CHEMICAL PHYSICS (2001)

Article Chemistry, Physical

Optimization of the anisotropic united atoms intermolecular potential for n-alkanes

P Ungerer et al.

JOURNAL OF CHEMICAL PHYSICS (2000)