# Full List of Keywords

1-Ethyl-3-methylimidazolium acetateab initio

acceleration

Accumulation mode

acetylene

acetylene-ethanol blend

Adaptive sampling

adhesion

adsorption/desorption

adsporption/desorption

advanced mathematical modelling

Aerosols

agglomeration

aggregation

Algae

Algae biomass

Algal biomass

algorithm

alpha

aluminium trichloride

analytical solution

anatase

aromatic site

astrochemistry

automation

band gaps

Bayesian parameter estimation

benzene

big data

Biodiesel

bioenergy

biofuel

Biofuels

biomass

blockchain technology

boundary layer turbulence

breakage

bulk

buried object

carbon capture and storage (CCS)

Carbon footprint

CASPT2

catalysis

chemical engineering education

chemical industry

chemical mechanism

chemical reactions

CML

CNT

coagulation

coalescence

colourimetry

combustion

compartmental model

CompChem

computational fluid dynamics (CFD)

computational modelling

Computer experiments

control vocabulary

convergence

coronene cluster

coupling

cross-domain ontology

CSTR

cyber-infrastructure

cycle to cycle variation

data consistency

density functional theory (DFT)

deposition rate

Design of experiments

detailed chemistry

DFT

diesel engine

Diffusion

diffusion flame

dilution

direct injection

direct simulation

discrete element method

DISI engine

dispersion

DQMoM-IEM

DRG

droplets

drying

dual fuels

early DI Diesel engine

early direct injection Diesel engine

Eco-industrial park

efficiency

EGR

electricity market

electrolyte solutions

electronic structure calculations

electronic structure theory

emissions

Energy network

Energy use minimization

enthalpy of formation

error propagation

error-cancelling balanced reactions

ethanol

expensive models

Experimental design

explicit methods

extrapolation

fagmentation

Fischer-Tropsch

flame

flame instability

fluidisation

fractal

fragmentation

Fringe length

fuel

fuel blending

gas-phase

Gas–liquid chromatography

Gasification

Gauss-Bonnet

GDI engine

granular materials

granulation

granules

graphite

HCCI control

HCCI operating range

HDMR

heat of formation

high dimensional model representation

high performance computing (HPC)

homogeneous charge compression ignition (HCCI)

homogenous gas-phase combustion

HRTEM

hydrogen

ideal reactor

ignition

image analysis

Industrial ecology cultivation

Industry 4.0

Infinite-dilution activity coefficient

injector deposits

intake air heating

intensity image

intermolecular potential

internal combustion engines

Internet of Things

inverse problems

iron

jet-milling

kinetic model

kinetic Monte-Carlo

KMC

knowledge base

lactose powder

laminar flames

laser extinction

lattice-fringe analysis

Lewis Number

Life cycle assessment

lifting

liquid fuel oxidation

Low Carbon

Low Carbon Technologies

Lubricating oil ash

machine-to-machine communications

majorant kernel

Markov chain

Markstein Number

mass flow

master equation

material synthesis

mathematical modelling

Mathematical Modelling and Simulation

Mathematical programming

mechanism

mechanism reduction

melting point

method of moments

methodology

milling

mixing

model

model discrimination

model optimisation

model-based design of experiments

modelling

molecular dynamics

molecular processes

moment projection method

MON

Monte Carlo

morphological development

multi-level modelling and optimisation

multidimensional population balance

multimodal parameter distribution

multiobjective optimization

multiphase flows

multivariate characterisation

n-propylbenzene

nano-cluster

nanoparticles

negative valve overlap (NVO)

network

networks

Neural networks

NOx

nucleation

Nucleation mode

numerical convergence

numerical ODE solution

Numerical simulation

OBG

OntoCAPE

ontology

Open tube wall-coated column

operator splitting

optical band gap

optimization

oxidation

Packed column

PAH

PAH curvature

PAHAP

paraffin

parameter estimation

parameter identification

Parametric sensitivity study

parametrisation

partially stirred reactor (PaSR)

particle

particle composition

particle formation

particle growth

particle method

particle model

particle morphology

particle size distribution

Particulate matter

particulate processing

particulate systems

PCS7

PDF transport equation

piston geometry

planets and satellites: atmospheres

planets and satellites: individual (Titan)

polydispersity

population balance

population balance equation

Population balance model

potential energy surface

potential well

predictor-corrector

Premixed flame

primary particles

primary reference fuels

probability density function (PDF)

process flow sheet model

Process Simulation

product design

pyrolysis

quantum chemistry

query

Random cloud model

Random forests

rate constant

RDF

reaction elimination

reaction engineering

reaction mechanism

reactive binder

reactivity

regression influence diagnostics

remote experiments

remote operation

residence time

Resource and energy effiency

response surface methodology

Retrofitting industrial park

RON

rounding errors

rule-based validation

rutile

SAPT(DFT)

Scale-out

Scale-up

scenarios and forecasting

Schrödinger equation

Semantic Web

semantic web technologies

sensitivity

sensitivity analysis

SF

shrinkage

SI engine modelling

silica

silica nanoparticle

silicon

simulated TEM

simulation

simulations

sintering

smoke point

Smoluchowski coagulation equation

soot

soot formation

soot modelling

sooting tendency

Space-filling

species generator

specular and diffuse molecular scattering

stagnation

stiff systems

stochastic

stochastic chemistry approximation

stochastic fields (SF)

stochastic modeling

stochastic modelling

stochastic reactor model (SRM)

stochastic simulation

stochastic weighted algorithm

stochastic weighted particle methods

storage/retrieval

Strang splitting

structural evolution

Support vector regression

surface

surface ageing

Surrogate development

surrogate fuel

surrogate model

Syngas

tabulation

Techno-Economic Assessment

Technologies

temperature distribution

TEOS

TEOS decomposition

tetraethoxysilane

thermochemical data

thermochemistry

thermochemistry calculations

titania

titanium dioxide

titanium tetra-isopropoxide

titanium tetrachloride

titanium tetraisopropoxide

transient simulation

transition

TTIP

turbulence

turbulent flames

two-phase flow

uncertainties

Uncertainty analysis

validation

variance reduction

VRC-TST

wall film

wall temperature

Wang-Landau

Water network

weblab

weight transfer functions

weights

Wet granulation

wetting