Development of chemicals-based products involves their design and/or selection, sustainable manufacturing through an

appropriate chemical process, marketing and waste disposal.

The advantage of computer-aided design methods and tools is that it is possible to quickly identify promising candidates that
can be further investigated and verified through focused experiment- based techniques to obtain the final optimal design.

The disadvantage of using these models and/or data-based approaches is that their application ranges are limited to the
available models, data and knowledge related to the currently known products, the multiscale and multidisciplinary nature of
chemicals-based product design problems

The focus of chemical product process design change from B2B process design to B2C product and process design.

chemical products are designed and developed through heuristic rule-based and/or trial- and-error
experiment-based approaches which often lead to safe and reliable product designs but not practically
feasible to evaluate all alternatives or to obtain the optimal solution.

Chemical product design framework.

First identify and translate product needs to a set of corresponding target properties

Made analysis of the available data, models, and experiment needs. Analysis established a
mathematical representation of the synthesis-design problem, consisting of an objective function (related
to cost and/or product performance criteria) and constraints representing the translated needs to target
properties, the process model equations as well as product-process structural conditions. constraints are
represented by a set of models: property models, process models, economic models, environmental impact
models, models for sustainability indices and many more.

Mathematical problem solved by alogarithms thus optimal product candidates are obtained, which could be
further analyzed for economic analysis, prototyping, and launch to the market

Process-property models are used to established product design problem, relationships between product
ingredients/structures and product properties, which should be predictive and could be developes through
a combination techniques such as Quantum Mechanics (QM), Molecular Dynamics (MD), Group
Contribution (GC), and Quantitative Structural Property Relationship (QSPR) for property models; and Finite
Element (FE), Computational Fluid Dynamics (CFD), and steady state-dynamic lumped for process models,
including product performance models.
Classification of chem products

Chem product classified as single species product (small and large molecules), multiple species products
(formulated and functional product), and devices

Typical design methods:

a. Structure-property relationship (Absence of engineering science and/or knowledge).

for some properties and more complex chemical formulations and materials, the theory is not well
established and data-driven methods such as machine learning are finding increasing use to extract
structure-property relationships from collected data. The challenge is to convert the available data
and/or correlations into predictive models.
A better understanding of the principles governing these product properties and functions are
needed to develop the necessary models and thereby, advance the design of these types of
products.
b. Multiscale complexity.
Multiscale approaches provide opportunities to consider necessary system descrip- tion and
associated details for simultaneous process- product design. To establish a multiscale design model,
modeling methods and tools from atom and molecu- lar scales to equipment and process, and
even enter- prise-wide scales need to be considered together with connections between different
scales. in the case of property modelling, the application range depends on the available process
models.
c. Safety, environmental impact and sustainability.
Mishandling of hazardous materials is one of the main factors that result in industrial catastrophe.
the challenge of systematic design of chemical products considering safety, environmental impact
as well as sustainability in the early stages of the design process still needs to be resolved. the
safety, environment and sustainability related product (performance) property models are needed
d. Synthesis routes.
Two aspects of synthesis route related to chemical product design are considered: 1) Reaction
synthesis to identify the reaction path needed to convert specified raw materials (reactants) into the
desired chemicals (products). 2) Processing routes for the production of a chemical product. The
processing routes needed for the manufacture of phar- maceutical products represent another
challenge as they need to be developed rapidly as well as they need to be first time right [36].
Other unconventional processing techniques namely Physical Vapor Deposition (PVD)/Chemical
Vapor Deposition (CVD), etching, printing, and so on, usually need to be considered for many
functional (devices) products. Other unconventional processing techniques namely Physical Vapor
Deposition (PVD)/Chemical Vapor Deposition (CVD), etching, printing, and so on, usually need to
be considered for many functional (devices) products. Another challenge is to find new, innovative
and more sustainable processing routes for any established process.
e. Translation of needs to properties.
depends on the ability to represent the product characteristics by a set of measurable and/or
predictable properties. it is necessary to gather information from consumers in terms of basic
needs (the main functions of the products) and additional needs (which, if they are fulfilled, would
improve the product quality) as well as know-how to translate the consumer needs into target
properties. Gain necessary data from published expert- insights, open-source databases, patents,
published articles, and so on, to prepare the translation of needs to properties tables.

model based methods and associated software for chem product design

need differ- ent methods and software tools from different disciplines with associated different scales

a. Experiments
 experiments are necessary because when data and property models are missing, it is impossible to
use model-base approaches for the design for chem product with complex molecular structure or
ingredients, but it is not practically feasible to evaluate all alternatives, which is costly and time-
consuming, even when DoE (Design of Experiments) is adopted to accelerate the experiments
b. Databases
Database search is usually applied to the design of some simple molecular products and
ingredients selection of some formulated products.
Databases do not provide the final design, even though they provide a fast and relatively cheap
option for chemical product design and different types of chemicals and/or materials require
separate databases with their separate ontologies for knowledge representation
c. Heuristics
Heuristic rules derived from a combination of experience, insight and available knowledge to help
making design decisions, appropriate selections, which avoids the use of mathematical
programming-based design approaches
Heuristic rules are often simple, and potentially promising solutions can be obtained very rapidly
and the potential search space significantly reduced for similar problems but the rules are
contradictory and difficult to apply, and only valid within a narrow product context.
d. Model-based design approaches
the product design problems are formulated mathematically as LP (linear programming), NLP (non-
linear programming), and MILP/MINLP (mixedinteger linear/non-linear programming) considering
the models and variables involved
A problem is simplified to an LP problem for process simulation or property prediction with only
linear equations involved, there are no integer variables in the mathematical problem
If nonlinear terms are involved in Eqs. (3) or (4), the problem becomes an NLP problem
Design problem becomes an MILP for molecular design problem with only linear property models
The model is a MINLP problem if the product design problem contains nonlinear terms
- Quantum mechanism (QM), this method used to establish the missing product structure-
property relationships by employing ab initio calculations. Use to obtain property values when
the property model is missing
- Molecular dynamics (MD), provides property prediction results through its molecular scale
simulation results which can be used directly in product design, or to establish QSPR models. it
is also possible to use MD calculations to obtain the property values.
The advantage of MD and QM methods is that properties as a function of the molecular
structure can be predicted as the building blocks allow one to represent different structural
differences.
- Group contribution (GC), commonly used for CAMD mainly applied to small molecules and
mixtures and extended to amino acids, acid dissociation, and activity coefficient of ionic
liquids. GC unable to distinguish isomers, its accuracy for large multifunctional molecules is
questionable, and limited on missing group interaction parameters. thermodynamic models is
use in chemical product design for a large number of nonlinear equations, which are difficult
to solve when integrated into the product design model
- Thermodynamic models, commonly used to predict phase equilibrium, specifically activity
coefficients and fugacity coefficients for phase equilibrium-based separation, to evaluate
product stabil-ity, and/or to predict functional properties (as a function of temperature, pressure,
and/or composition).
- Population-based model (PBM) and Computational fluid dynamics (CFD).
PBM is based on partial differential equations that are employed to simulate dynamics of
particulate systems, such as crystallization, deposition, granulation, drying, polymerization,
fermentation, and so on. PBM is a useful tool for combined product-process design by
describes the time evolutions and distributions of the particulate processes by predicting
particle properties, such as particle size distribution, growth and breakage.
CFD is a numerical tool to analyze and solve problems that involve fluid flows to study, for
example, the effect of velocity, pressure, temperature and density of a moving fluid. CFD tools
 could be used more in process design issues related to product design to evaluate the fluid
flow-related functions.
- Process simulation. Process simulation tools help to evalu- ate the processing route (process
flowsheet) and its oper-ating conditions needed to manufacture the designed chemical product
as well as to evaluate the performance of the product.

Perspective for chemical product design

- Development of property prediction models. This model developed by theoretical-based, data-

driven and their combination, to enlarged the library of reliable models and property data.
with the availability of method and tools from data science, development of data-driven
models could be considered.
- Multiscale modeling of chemical product design problems, needed for certain product design
problems. Menggunakan beberapa model berurutan
- Processing route synthesis. For products where the application of the product (to verify its
function) is difficult to model, it is still difficult to design such products with model-based
approaches. Harus mengetahui perubahan yang terjadi didalamnya dan kondisi proses serta
sifatnya baru solusi dapat dikembangkan
- Solving practical problems of significance. Hanya terdapat sedikit jurnal yang berisi pemecahan
bagi masalah industry, oleh sebab itu diperlukan peningkatan dalam penggunaan variasi alat
product design tergantung pada metode design

The following are some insights needed to achieve the above goals. _ Better understanding of the principles
governing prod-uct properties and functions for various types of chem-ical products. The multidisciplinary
nature of the design problem and the interaction between scales in generating solutions must be
understood. _ Integrating model-based and data-driven property pre-diction techniques to establish
quantitatively accurate product structure-property relationships. _ Developing multiscale approaches,
which provide opportunities to generate better solutions when data and models are missing in the
literature, and experi-ments cannot be performed for safety or other reasons. _ Developing hybrid systems
involving data, heuris-tics, model-based methods and experiments into a generic framework through
problem-specific design workflows.