CAMD Study of Coal Model Molecules. 1. Estimation of Physical Density of Coal Model Molecules

Kazuo Nakamura; Satoru Murata; Masakatsu Nomura

doi:10.1021/ef00039a002

CAMD Study of Coal Model Molecules. 1. Estimation of Physical Density of Coal Model Molecules

Kazuo Nakamura, Satoru Murata, Masakatsu Nomura^*

^*Corresponding author for this work

Department of Art and Design

Research output: Contribution to journal › Article › peer-review

52 Scopus citations

Abstract

An improved method to estimate the physical density of the coal model molecules using CAMD (computer-aided molecular design) software is proposed. The calculated density of styrene oligomer (C₈₈H₉₀) by this method was 1.02-1.04 g·cm⁻³, agreeing with the measured value of the amorphous part of polystyrene, 1.04–1.065 g·cm⁻³. This method was applied to simplified coal model molecules, and the relationship between the calculated density and the structure of the model molecules was studied. The calculated density was found to strongly depend on the length of the bridges of the model molecules.

Original language	English
Pages (from-to)	347-350
Number of pages	4
Journal	Energy and Fuels
Volume	7
Issue number	3
DOIs	https://doi.org/10.1021/ef00039a002
State	Published - 1993

ASJC Scopus subject areas

General Chemical Engineering
Fuel Technology
Energy Engineering and Power Technology

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10.1021/ef00039a002

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abstract = "An improved method to estimate the physical density of the coal model molecules using CAMD (computer-aided molecular design) software is proposed. The calculated density of styrene oligomer (C88H90) by this method was 1.02-1.04 g·cm−3, agreeing with the measured value of the amorphous part of polystyrene, 1.04–1.065 g·cm−3. This method was applied to simplified coal model molecules, and the relationship between the calculated density and the structure of the model molecules was studied. The calculated density was found to strongly depend on the length of the bridges of the model molecules.",

author = "Kazuo Nakamura and Satoru Murata and Masakatsu Nomura",

year = "1993",

doi = "10.1021/ef00039a002",

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AU - Nakamura, Kazuo

AU - Murata, Satoru

AU - Nomura, Masakatsu

PY - 1993

Y1 - 1993

N2 - An improved method to estimate the physical density of the coal model molecules using CAMD (computer-aided molecular design) software is proposed. The calculated density of styrene oligomer (C88H90) by this method was 1.02-1.04 g·cm−3, agreeing with the measured value of the amorphous part of polystyrene, 1.04–1.065 g·cm−3. This method was applied to simplified coal model molecules, and the relationship between the calculated density and the structure of the model molecules was studied. The calculated density was found to strongly depend on the length of the bridges of the model molecules.

AB - An improved method to estimate the physical density of the coal model molecules using CAMD (computer-aided molecular design) software is proposed. The calculated density of styrene oligomer (C88H90) by this method was 1.02-1.04 g·cm−3, agreeing with the measured value of the amorphous part of polystyrene, 1.04–1.065 g·cm−3. This method was applied to simplified coal model molecules, and the relationship between the calculated density and the structure of the model molecules was studied. The calculated density was found to strongly depend on the length of the bridges of the model molecules.

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JO - Energy and Fuels

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ER -

CAMD Study of Coal Model Molecules. 1. Estimation of Physical Density of Coal Model Molecules

Abstract

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