Available online at www.sciencedirect.
com
ScienceDirect
Quantum computing for chemical and biomolecular
product design
Martin P Andersson1, Mark N Jones1,2, Kurt V Mikkelsen3,
Fengqi You4 and Seyed Soheil Mansouri1
Chemical process design has for long been benefiting from
computer-aided methods and tools to develop new processes
and services that can meet the needs of society. Chemical and
biomolecular product design could also benefit from the use of
computer-aided solution strategies and computational power to
efficiently solve the problems at various scales as the complexity
and size of problems grow. In this context, new modes of
computation such as quantum computing are receiving
increasing attention. While quantum computing has been in
development for quite some time, the development of the
technology to the point of making commercial use of such
resources is quite recent, and still quite limited in scope.
However, projections point to a rapid development of quantum
computing resources becoming available to academia and
industry, which opens potential application areas in chemical and
biomolecular product design. With the advent of hybrid
algorithms that are able to take advantage of both classical
computing and quantum computing resources, as quantum
computing grows, more and more problems relevant for
chemical product design will become solvable. In this paper,
some perspectives are given by identifying a set of needs and
challenges for a selected set of opportunities, such as quantum
chemistry-based property prediction, protein folding, complex
multi-step chemical reactions, and molecular reaction dynamics.
Addresses
1
Department of Chemical and Biochemical Engineering, Technical Uni-
versity of Denmark, Denmark
2
Molecular Quantum Solutions ApS, Denmark
3 ties range from the molecular scale (such as catalyst
Department of Chemistry, University of Copenhagen, Denmark
4
Smith School of Chemical and Biomolecular Engineering, Cornell
University, USA
Corresponding author: Mansouri, Seyed Soheil (seso@kt.dtu.dk)
Current Opinion in Chemical Engineering 2022, 36:100754
This review comes from a themed issue on Frontiers in chemical
engineering; chemical product design — II
Edited by Rafiqul Gani, Lei Zhang and Chrysanthos Gounaris
For complete overview of the section, please refer to the article col-
lection, “Frontiers in Chemical Engineering; Chemical Product
Design — II”
Available online 6th November 2021
https://doi.org/10.1016/j.coche.2021.100754
2211-3398/ã 2021 The Author(s). Published by Elsevier Ltd. This is an
open access article under the CC BY license (http://creativecommons.
org/licenses/by/4.0/).
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Introduction
Chemical product design involves generation of numer-
ous candidates and their evaluation and screening to
fulfill consumer, service and/or process needs. Com-
puter-aided product and process design has been for
many years, the focus of many scholarly works, predomi-
nantly within the process systems engineering discipline
since it requires the integrated use of different tools and
data (predicted or experimental). Gani [1] has illus-
trated the requirements for computer-aided product
design, the associated processes to develop products
and challenges and opportunities that they provide. It
is emphasized, that the challenges and opportunities are
in terms of the needs for multi-scale modeling with focus
on property models that are suitable for computer-aided
applications, solution strategies that can solve a large
range of chemical product design problems and, a chemi-
cal product design framework with the overall objective
to reduce the time and cost to market a new or improved
product. Furthermore, the search for novel, innovative,
and sustainable solutions need to consider issues related
to the multidisciplinary nature of problems, the lack of
data (knowledge) needed for model development, solu-
tion strategies that incorporate multiscale options, and
reliability versus predictive power [2]. One crucial aspect
needed to enable product and/or process design is the
availability of relevant chemical and physical properties
of the involved materials and molecules. These proper-
activity of a material) up to macroscopic scale (such as
vapor pressure of a molecule). In many instances, espe-
cially in novel designs, the necessary high-quality experi-
mental data might not be available. Therefore, to manage
the complexity associated with solution strategies to
design novel products, there have been efforts to take
advantage of molecular scale modeling, and computa-
tional chemistry approaches for product design as listed
in Table 1. An elaborate discussion on the use of
approaches such as COSMO-RS for fluid phase thermo-
dynamics and drug design has been reported by Klamt
[3]. As listed in Table 1, it is important to note that
application of quantum chemistry in product and process
design is currently already being explored by the process
systems engineering community. With the development
of classical computers over many decades, computational
theoretical predictions of several molecular scale proper-
ties have become possible, including use of first-princi-
ples calculations in quantum chemistry. Examples of
Current Opinion in Chemical Engineering 2022, 36:100754
2 Frontiers in chemical engineering; chemical product design – II

Table 1 solution of a quantum mechanical system, but the nature

Recent works on the use and integration of molecular scale of the approximation is quite different. The most accurate
modeling for product or integrated product-process design quantum chemical methods scale very steeply with sys-
Work Product Molecular Tool Case studies
tem size, up to N7, where N is the number of atoms for
design scale which the Schrödinger equation needs to be solved.
problem modeling Therefore, approximations such as density functional
approach theory are used instead, which scale roughly as N3. For
Fleitmann Environmental COSMO- COSMO- Designing example, the number of bits required to describe the
et al. [11] assessment RS susCAMPD solvents in a caffeine molecule (C8H10N4O2, CAS 50-06-2) exactly is
and design of hybrid
1048, which is 1035 TB [18]. The number of qubits (a
solvents extraction-
distillation quantum bit) required to store that same data during
process computation is roughly 160 [18], which is on IBM’s
Gertig In-silico design COSMO- CAT- Catalytic roadmap to be reached already in 2022 [19]. While it
et al. [12] of catalysis RS COSMO- carbamate- sounds fantastic, it does not mean we know how to map
and process CAMPD cleavage
optimization process
the data onto the qubits. It merely shows that quantum
Liu et al. Reaction GC- OptCAMD Diels-Alder computers make it possible to store the data, which is why
[13] solvent and COSMO/ (ProCAPD) reaction, we say that quantum computers are better at solving
mixture design GC Menschutkin quantum mechanical problems, from a conceptual point
reaction
of view. A quantum computer’s inherently quantum
Kalakul Wide range of Wide ProCAPD Solid
et al. [14] problems range of solubility, fuel mechanical behavior can provide the exact solution to
models blends, the Schrödinger equation mapped onto the qubits, with-
solvents out resorting to approximate methods. On the other hand,
Pudi et al. Phase transfer COSMO- – H2S recovery a quantum computer can still only approximate the exact
[15,16] catalysis RS and
design conversion
solution because of inherent uncertainties in the hard-
from an ware, like noise. While noise is a property of any computer
aqueous hardware, the technology of classical computing is mature
alkanolamine enough for it not to be an issue for normal users. In
solution to quantum computing, this is not yet the case, which is why
value-added
products
the noise is something that currently needs to be carefully
Liu et al. Ionic liquids COSMO- ICAS — Ionic liquid- considered also for users at this stage.
[17] RS and ILPro based gas
UNIFAC separation Quantum computing in relation to computer-aided prod-
processes
uct design is discussed in this work. First, an overview of
evolution of computations and status of quantum com-
puting (QC) is given. Next, the needs and challenges of
using QC in chemical product design are highlighted.
computational product and/or process design include Next, perspectives of QC in relation to specific chemical
solid catalyst design [4], novel solvent design [5,6] and product design applications such as, property prediction,
surfactant properties for formulation design [7,8]. Any protein structure prediction, micellar chemo-catalysis
quantum chemical calculation requires the molecular and/or bio-catalysis, and, molecular reaction dynamics,
wave function, the Schrödinger equation, to be solved are given before concluding statements on QC and its
to predict associated molecular properties. A thorough future.
discussion of computer-aided molecular and process
design based on quantum chemistry, its current status What is a quantum computer and how does it
and future perspectives is provided by Gertig et al. [9]. work?
Note also that the computation of properties are embed- Quantum computing, a new model of computation based
ded in the overall product-process design algorithms [10]. on properties of quantum physics, has been an active area
of research since the 1980s and has intensified greatly
The nature of quantum computers is better suited to with a) the discovery of QC algorithms providing expo-
solve the Schrödinger equation in quantum chemistry nential or quadratic speedups in computational times, and
than classical computers, at least from a conceptual point b) the advent of physical, operational QC devices in the
of view. A classical computer needs to use various approx- past decade [20].
imate methods to solve a real multi-electron molecular
system Schrödinger equation, as it cannot be solved To understand what makes a quantum computer so
analytically. That approximation is inherently limited special, it is important to understand how it differs from
in accuracy but can be solved exactly. A classical com- classical computers. Computer information technology is
puter and a quantum computer both approximate the real based on bits, a binary system which can store information

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in one of two states, ‘0’ or ‘1’. These are the so-called
logical bits and are represented by transistors in a com-
puter. The transistors can be seen as a light switching on
and off, hence ‘0’ and ‘1’. Many calculations can be done
very quickly on existing computers and supercomputers,
but they still have their limitations with respect to the
binary state space calculations they can perform. This
entails a limitation in speed, as the time required for large
calculations becomes infeasible on classical computers.
A quantum bit, commonly known as a qubit, is repre-
sented by a physical system in between two states. Some
examples are the spin of an electron, the two different
polarizations of a photon and the energy states of an atom
in its ground state and its excited state. Considering the
spin of an electron, the qubit can therefore be either spin
up or spin down, or a linear combination of the two. This
physical phenomenon is called superposition, and it is the
expanded state space of performing calculations on a
quantum computer that makes it different than a classical
computer. According to Aaronson [21] ‘What superposi-
tion really means is ‘complex linear combination’’. Here,
the term ‘complex’ is not used in the sense of
‘complicated’ but in the sense of a real plus an imaginary
number, while ‘linear combination’ means addition of
different multiples of states. Therefore, a qubit is a bit
that has a complex number called an amplitude attached
to the possibility that, it is 0, and a different amplitude
attached to the possibility that, it is 1. These amplitudes
are closely related to probabilities, in that the further
some outcome’s amplitude is from zero, the larger the
chance of seeing that outcome; more precisely, ‘the
probability equals the distance squared’.
Amongst the first ideas of a quantum computer is that of
Richard Feynman [22] who pointed out that QC was not
able to extend the computational model of classical
computers, but could potentially run simulations in prac-
tical time that would be impractical (but not impossible)
by classical computers. Over the next twenty years,
different quantum computer technology concepts were
explored, both physical requirements and how they could
be used. In 2001, the Shor algorithm [24] was realized
with the help of a nuclear magnetic resonance (NMR)
system and over the next 15 years, quantum computing
technology developed and improved to the point where
commercial availability of resources began to emerge [23].
D-Wave started producing quantum annealing computers
in 2010; however, until today these kinds of hardware
cannot implement most quantum algorithms, including
Shor’s algorithm [24]. In 2013, Google claimed that when
QC was used to test a specific algorithm, it could solve the
problem 100 million times faster than a classical com-
puter. Note however, it was compared against a single
algorithm (simulated annealing) using a single thread
[25]. In fact, such speedups are deceiving and have been
speculated ever since in the literature, see, for example,
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Quantum computing for product design Andersson et al. 3
Mandra et al. [26]. In 2016, IBM launched their quantum
experience program, allowing public to use their Quan-
tum Cloud Services to run their algorithms on IBM’s
quantum processor from their own computers.
Also in 2016, Google successfully simulated the energy
levels of the H2 molecule, demonstrating the enormous
potential of QC in the field of quantum chemistry [27].
Smaller quantum systems have been developed since
2016, with IBM developing both 5-qubit and 27-qubit
processors and in 2019 and Google announcing the devel-
opment of a 53-qubit system. Accordingly, the currently
available quantum computers should be able to solve a
problem that would take a supercomputer 10 000 years in
only 3 min [28]. The competition in this emerging field is
strong and just in September 2020, IBM also released the
65-qubit IBM Quantum Hummingbird processor. With
IBM’s promises of a 127-qubit processor in 2021, a 433-
qubit processor in 2022 and a 1121-qubit processor in
2023, quantum computing is a field that may grow signifi-
cantly in the next few years [19].
Needs and challenges for using QC in product
design
If the goal of the calculation in each product design
problem is to capture major trends or to produce semi-
quantitative results, then even rather simple approximate
solutions to the Schrödinger equation tend to give results
with acceptable accuracy. This is especially true for well-
behaved systems, from a quantum mechanical point of
view. Examples include non-transition metal containing
insulating materials, simple organic molecules, and sys-
tems without unpaired d-electrons. A frequently used
method for approximating a quantum mechanical system
for such systems is density functional theory, which
favorably balances accuracy with computational effort.
Even rather large systems can be studied, which has
enabled prediction of catalytic activity [29] as well as
material electrical and mechanical properties [30], all of
which can be relevant properties for optimal product and/
or process design. In the text below, chemical product
design problems involving different types of systems are
highlighted together with their design methods.
Chemical and biological products
(Bio)catalysts
Organic synthesis using enzyme catalysis offers some
distinct advantages over conventional transition metal
catalysis, such as high activity, superb selectivity and
increased sustainability using aqueous solvent systems
[31]. The use of water as solvent for enzyme catalysis is
also the source of some drawbacks preventing widespread
industrial implementation. Drawbacks include low total
turnovers because of low reactant and/or product solubil-
ity in water as well as the much more limited scope of
chemical transformations that can be achieved, as
enzymes for the desired reaction may not yet exist.
Current Opinion in Chemical Engineering 2022, 36:100754
4 Frontiers in chemical engineering; chemical product design – II
Enzymes are complex biomolecules which are ‘difficult’
systems, with many atoms and often with a transition
metal in the active site. Transition metal containing
systems often require advanced approximate methods
for treating electron correlation on a classical computer
and choosing inappropriate computational methods can
lead to large and significant errors. This is particularly true
for open shell systems that contain unpaired electrons at
the metal site. Quantum computing could potentially
help solving such difficult systems [32]. At the heart
of biomanufacturing are entities such as enzymes to
catalyze the required chemical couplings in manufactur-
ing processes. To better understand and optimize such
processes, the quantum chemical properties (if known
well enough) can facilitate process and product design.
Full quantum chemical calculations for whole enzymes
are not likely to come within reach even for quantum
computers in the coming years. The scaling of computa-
tional time with system size is very unfavorable for
classical computers (except particular properties achiev-
able using linear scaling density functional theory meth-
ods, e.g. Ref. [33].) and the number of qubits in quantum
computers is still insufficient. Various forms of hybrid
implementations can at least partially overcome this
limitation. Hybrid methods are standard for quantum
chemical calculations on enzymes, using different meth-
ods for different parts of the system. One example is the
combined use of quantum mechanics (QM) for the active
site and molecular mechanics (MM) using simple analytic
force fields for the remainder of the biomolecule [34,35].
New hybrid methods for combining classical computers
and quantum computers to different aspects of the overall
quantum chemical calculation are emerging.
For solid catalyst design, QC is expected to become
beneficial for solving the Schrödinger equation for mate-
rials with complex electronic structures, where conven-
tional methods like density functional theory have diffi-
culties. Examples include strongly correlated materials,
like metal oxides.
Protein folding
Protein structure prediction is currently a major problem
in computational biology [36]. Solving this problem can
provide many benefits in molecular engineering and drug
discovery. That is, better understanding of these struc-
tures would both serve to develop new products as well as
efficient processes for their purification. According to the
funnel hypothesis of protein folding, the native structure
of a protein is believed to be the global minimum of its
free energy [37,38]. Given the vast conformational space
available to even small peptides, exhaustive classical
simulations are intractable. However, many have won-
dered if quantum computing may be able to assist this
problem. Therefore, the main aspect in designing pro-
teins and solving protein structure problems is finding the
lowest-energy conformation of a lattice model, which is an
Current Opinion in Chemical Engineering 2022, 36:100754
NP-hard (non-deterministic polynomial-time) problem
[39,40], meaning that under standard hypotheses, no
polynomial-time classical algorithm for this problem
exists. Furthermore, it is currently believed that quantum
computers cannot offer an exponential speedup to NP-
complete and harder problems [41], although they can
offer scaling advantages that have been known in the
literature as ‘limited quantum speedup’ [41].
Product design approaches
One application that is being heavily investigated for use
with QC is mathematical programming optimization. Opti-
mization is required in a wide variety of fields, such as
process systems (synthesis, design, intensification, and
supply chain), chemical and biochemical product design,
and environmental modelling. There have been works in
developing optimization-based frameworks for product
design such as in the works of Liu et al. [13] where an
MINLP (mixed-integer non-linear program) model for
computer-aided molecular design is established to design
different kinds of chemical products simultaneously. More-
over, an overview of computer-aided product design
approaches are given and perspectives on hybrid knowl-
edge-based and data-driven approaches are provided by
Alshehri et al. [42]. The promise of exponential speedups is
related to complexity classes (binary quadratic problems)
that have been proved are subcases of NP (nondeterminis-
tic polynomial). Many such problems are so-called NP-hard
problems, meaning that they scale very poorly on classical
systems, making them prime targets for quantum advance-
ments [43]. Apart from being very practical, certain phe-
nomena of quantum physics apply well to some common
aspects of many optimization problems. For example, one
of the hallmarks of optimization problems is the presence of
highly interconnected decision variables. Entanglement,
the phenomenon in which the state of two quantum par-
ticles can be connected, can give quantum devices an edge
on heavily connected problems [44]. In this work, we point
out a few emerging application areas where we see QC as an
upcoming useful technology for chemical and biomolecular
product and process design.
Perspectives
Property prediction using quantum chemistry
Quantum chemistry has been used as a key component in
many aspects of product design, where data acquisition by
experiments is too expensive, difficult and/or impossible
to predict for properties required in product design. Two
examples are catalyst design and solvent design.
For computational catalyst design, the correct molecular
scale properties need to be known and predicted with
reasonable accuracy. In principle, this means that for a
given catalyzed reaction, all stable reaction intermediates
and transition states along the reaction coordinate(s) need
to be known or estimated. Computational design of both
molecular scale catalysts [45,46] and heterogeneous
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catalysts (see, for example, Refs. [4,29,47]) have been
successful, demonstrating the viability and power of
computer-aided design. The design of molecular organo-
metallic catalysts to desired yield, rate and selectivity
requires the proper combination of metal ion and organic
ligands to tune reactivity and selectivity (steric and elec-
tronic effects dominate) [48]. In heterogeneous catalysis,
solid materials structure and chemistry are the main
contributors to catalyst activity and selectivity.
These molecular scale properties can be combined with
other system parameters such as concentrations in solu-
tion or solid catalyst area to obtain the desired macro-
scopic properties including catalyst activity and selectiv-
ity as function of temperature and pressure, that is,
parameters that are controllable during the process. In
this respect, tailor-made computer-aided design of sol-
vents to enhance the reaction rate can play an important
role. One example of solvent design from quantum
chemistry is that BASF designed a solvent using
COSMO-RS to optimize a polymerization process
[49]. Improved design of solvents is possible by apply-
ing an integrated solvent and process design, as opposed
to separate optimizations [50].
Any relevant application towards product design using
quantum chemistry requires that the quality of the predic-
tions is high enough, and as is often the case with any
computer aided design problem, the main limitation is the
computing power. Therefore, density functional theory has
completely overtaken theoretical heterogeneous catalysis
— no other method can provide enough accuracy for a large
enough system to be relevant. That is also the reason why
scaling relations between adsorbed reaction intermediates
have been introduced to reduce time for screening for new
materials [47,51]. While in principle molecular scale details
are required, with proper assumptions some can be
replaced with descriptors like the scaling relations, and
in some cases even estimated via data-driven machine
learning-based methods. Thereby, the following are poten-
tially focus areas for QC in relation to property prediction:
 Combining molecular scale properties with process
scale models in an integrated product-process design
problem [52].
 Obtaining high quality data by solving selected, diffi-
cult quantum chemistry problems with quantum
computing.
 Integration of machine-learning and data-driven
approaches to combine the abilities of QC for faster
and more efficient property model development.
Protein structure prediction
Protein folding has been regarded as one of the most
difficult problems to solve within the biotech domain for
more than 50 years [53,54]. Protein folding is a central
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Quantum computing for product design Andersson et al. 5
challenge in computational biology, as a hard combinato-
rial optimization problem, it has been studied as a poten-
tial target problem for quantum annealing. Although
several experimental implementations have been dis-
cussed in the literature, the computational scaling of
these approaches has not been elucidated [55].
The bi-annual ‘Critical Assessment of protein Structure
Prediction’ (CASP) competition has been won by the com-
pany DeepMind at CASP13 (2018) and CASP14 (2020) with
the submitted algorithm AlphaFold [56], benchmarking
against the competition with a score of 58.9 % for the global
distance test (GDT), which depicts the degree of similarity
to the set of experimentally analyzed protein structures.
With a score of 92.4%, AlphaFold 2 [57] achieved an
impressive improvement to the GDT score. It is evident
that the predictive capabilities of deep neural networks have
advanced the efforts to tackle protein folding significantly.
One open question we find worthwhile to ask is whether
quantum computing can even enhance deep neural net-
works by combining quantum hardware with the use of
graphical processing units (GPUs), field programmable gate
arrays (FPGAs) or application-specific integrated circuits
(ASICs) such as Alphabet’s proprietary TPU architecture.
The trained AlphaFold 2 network relied on large computing
power (16 TPUv3s equivalent to 128 TPUv3 cores and
approximately comparable to the power of 100–200 GPUs
[57]) and would cost research groups a considerable financial
budget (with 2.64 USD/hour pre-emptile price per TPUv3
resulting in 2.64 USD/hour  16  128  21 days  24 hour/
day = 2 724 986 USD) to implement and perform such neural
network training algorithms. Also, researchers would proba-
bly re-train the model several times to explore new ideas,
debug the code, and so on. This means that such kind of
research would cost millions of USD. Thus, we believe that
quantum machine learning (QML) can provide a way to
circumvent such large-scale computing power issues and
QML is also an active area of research where for example
feed-forward neural networks have been trained via a quan-
tum algorithm and achieved exponential speedup over
gradient-descent [58]. Other approaches to solving the
protein folding problem with quantum devices have been
applied with different kinds of variational quantum eigen-
solvers [59], such as the Conditional Value-at-Risk Varia-
tional Quantum Eigensolver (CVaR-VQE) [60], or with
quantum walks [61]. The question here is, whether quan-
tum computers will be able to solve this problem more
efficiently than classical AI implementations. Whether any
of these hybrid classical-quantum computing algorithms will
be able to outperform classical deep neural networks still
needs to be studied. Thereby, the following are potentially
focus areas for QC in relation to protein structure property
prediction:
 There have been efforts in solving problems to predict
protein structures with QC. However, work needs to be
Current Opinion in Chemical Engineering 2022, 36:100754
6 Frontiers in chemical engineering; chemical product design – II
done to develop more efficient solution strategies as
quantum computers scaleup.
Sustainable micellar chemo-catalysis and bio-catalysis
With the emerging use of designer surfactants in water,
which can act as reaction medium for simultaneous
enzyme catalysis and chemo-catalysis [62] a more sus-
tainable process for fine chemicals production can begin
to be designed. Biocatalysis can then be naturally phased
into multistep synthesis routes whenever a reaction step
using an enzyme is superior to a conventional catalyst.
Ideally, such combinations should be possible even with-
out extraction and change of solvent.
While computational chemistry has been successfully
utilized to better understand conventional chemo-cataly-
sis (for example, see Ref. [63]), only some work has been
done on chemo-catalysis in micelles [64], and none on
enzyme catalysis in micelles. With many new opportu-
nities opening when combining the biocatalysis and che-
mocatalysis, any optimization and fundamental under-
standing becomes combinatorically more difficult than
either case on its own. The complexity is simply too great
in a system with transition metal catalysts, surfactant
micelles, enzyme catalyst, reactants, and products, some
of which can change along the multiple reaction steps.
The vast number of computations necessary to
completely describe such a complex system is beyond
classical computers and the associated solution strategies,
but the use of quantum computing holds a potential key
to success, not least because of the possibility to hold
more data during the computations. The discussions in
previous examples hint at possibilities to optimize reac-
tion activity and selectivity across multiple steps via more
accurate activation energies, also considering the neces-
sary conformational degrees of freedom of both surfactant
micelles and enzymes. A conceptual visualization of such
an integrated approach is shown in Figure 1. The real
experimental system is shown in the central tank, and
property predictions for key molecular and process prop-
erties are done using an appropriate hybrid approach
between a quantum computer and a ‘normal’
supercomputer.
Using micelles as reaction media has numerous benefits.
Chemo-catalysis becomes more efficient, uses less cata-
lyst, requires little to no organic solvent, and often
requires only mild heating, if any [65,66]. The biocata-
lytic reaction has a higher yield and becomes less suscepti-
ble both to pH and temperature effects [62]. The use of
designer surfactants in water thus has strong synergistic
effects on both processes, allowing them to run simulta-
neously in the same reaction vessel. The potential gains
are tremendous, but the main hurdle is that the added
complexity makes progress difficult, particularly any
attempts at rational product and reaction design.
Current Opinion in Chemical Engineering 2022, 36:100754
An aqueous micellar solution is a multi-component sys-
tem in which co-location of reactants is required for the
reaction to run. In order to satisfy the design requirements
for separation/recycling and control over unwanted phys-
ical phenomena, preferential control over partitioning of
the various components is required, including potential
physical transformations, such as solid precipitation. Ide-
ally, both the kinetic parameters from transition state
calculations for catalysts as well as physicochemical prop-
erties of the surfactants and all components in the system
should be available.
To fully design processes for sustainable micelle-based
synthetic routes, the ability to predict certain key prop-
erties are required, which could benefit from QC:
 Catalyst activity, selectivity, and compatibility with the
micellar environment. This would require molecular
property prediction for formulations, enzymes and
organometallic catalysts.
 Efficient recovery and purification of the product —
essentially an integrated surfactant, catalyst, solvent,
and process optimization.
Quantum computers and molecular reaction dynamics
The optimization of chemical processes to yield desired
products often requires knowing the reaction dynamics
and finding energy efficient reaction routes, for example,
by using proper catalysts. The core of reaction dynamics is
the dynamics of processes involving breaking and forma-
tion of chemical bonds, transfer of electrons and protons
along with photoinduced processes involving the inter-
actions between electromagnetic radiation and molecular
systems [67,68].
Several of these processes involve nonadiabatic opera-
tions that involve investigations of the electron-nuclear
dynamics that goes beyond the Born-Oppenheimer
approximation. This is a very difficult problem to solve
using conventional methods and it could be a problem
that is efficiently solved using quantum computers and
finding new methods using quantum algorithms for the
description of nonadiabatic phenomena involved in pho-
toinduced reactions. One key aspect for why quantum
computers could help solve the problem is the conceptual
advantage of using qubits as opposed to bits, with the
capability of storing a much larger amount of data during
the computations. The dynamics of the chemical pro-
cesses involve the determination of thermal and vibra-
tional relaxation rates of the ground and electronically
excited states, and accurate assessments of these rates will
provide an unprecedented understanding of how to con-
trol and exploit the chemical processes. Reaction dynam-
ics involving nuclear tunneling would be an attractive
undertaking for quantum computer algorithms since this
problem can be investigating using boson algebra for the
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Figure 1
Reactants Products
Quantum Super
Computer Computer
Micelles
Molecular scale
model Macro -scale model
Surface Process model
interactions
Optimization
framework
Current Opinion in Chemical Engineering
A hybrid classic-quantum computing scheme.
nuclear tunneling dynamics and go beyond the conven-
tional semiclassical approximations [67–69].
The understanding of chemical reactions in the atmo-
sphere is crucial for evaluating the future of climate
change and how atmospheric pollution, for example, from
use of chemical products and operation of industrial
chemical processes, affects human health. A full under-
standing of the complicated reaction mechanisms of
atmospheric chemical reactions involves determinations
of elementary rate constants along with the crucial and
relevant chemical mechanisms. This involves including
spin-orbit, relativistic effects and nonadiabatic effects in
the quantum calculations of relevant atmospheric chemi-
cal rate constants [67].
Furthermore, reaction dynamics investigations of thermal
reactions, such as involved in chemical weapons and/or
explosives, can be described by quantum-based reaction
molecular dynamics simulations. Based on these meth-
ods, it is possible to provide data on impact sensitivity and
safety handling of the explosives, both important aspects
of product design.
The dynamics and energy transfer undergoing the excita-
tions of vibrational molecular modes are crucial for deter-
mining the products formed during chemical reactions,
either thermally activated or by interactions with electro-
magnetic radiation fields. The mechanisms for vibrational
dynamics are crucial for understanding the effects of
vibrational excitations on selective bonds and how the
dissociation processes evolve with time and surplus of
energy. Being able to predict photoinduced chemical
reactions could help identify new and more efficient
reaction routes, making production of key chemicals more
energy efficient and enabling new target molecules to be
produced at scale. The following can be potentially
achieved with quantum computing and algorithms:
www.sciencedirect.com
Quantum computing for product design Andersson et al. 7
 Quantum algorithms for simulating molecular vibra-
tional excitation would be a relevant avenue within the
area of quantum computing [69–71].
 Quantum algorithms would be able to provide crucial
insight into the relevant mechanisms of delay times,
energy impact, pressure changes and how to prevent
unsafe explosions [67,68].
Conclusions
Quantum computing is already being realized across many
different fields, despite being an emerging technology in its
early stages of development and requiring far more devel-
opment in terms of hardware capacity, adapting solution
strategies to exploit its capabilities, and solving real-world
problems. In this work, the connection between chemical
and biomolecular product design and quantum computing
has been discussed. Chemical and biomolecular product
design has largely benefitted from computer-aided meth-
ods and tools using classical computers. However, some
emerging applications towards developing novel products
associated with more sustainable processes (green solvents,
more efficient process design, integrated process-product
design, and new drug developments or vaccines for a future
pandemic) can benefit from emerging computational tools
such as quantum computing. There are prospects for its
application in process design, process control and monitor-
ing as well. Several needs and challenges have been iden-
tified and specific perspectives on how to utilize quantum
computing in this context have been provided. We foresee
ample opportunities for taking advantage of quantum
computing for developing and designing more efficient,
economic, and sustainable products and chemical processes
in the not-too-distant future. To conclude we find the
following areas relevant for future use of quantum comput-
ing for applications related to chemical product-process
design:
- Hybrid QC methods are likely to play an important role
also, as many multivariable problems will be optimally
solved through a combination of ‘expensive’ QC
resources and ‘cheap’classical computing power.
Front-end applications that can optimize the ratio of
QC and classical computing resources that are applied
for a given problem are likely also to be of utility.
Training and educational initiatives that can support
this will also play an important role.
- Identifying relevant problems that can appropriately be
formulated as optimization problems to solve with
quantum computers. Quantum computers are not sup-
posed to replace ‘all’ existing modes of computations.
- Using quantum computing (hybrid or stand-alone)
combined with machine-learning approaches can pro-
vide significant advantages through the development of
multi-variate statistical process monitoring and fault-
diagnosis systems.
- Computational modeling of quantum-mechanical sys-
tems such as molecules, including predictions of their
Current Opinion in Chemical Engineering 2022, 36:100754
8 Frontiers in chemical engineering; chemical product design – II
properties, structure, and reactivity, is likely to be much
more precise using quantum computing, and this will
directly impact areas such as pharmaceutical drug dis-
covery and specialty chemical material design.
Conflict of interest statement
Nothing declared.
Acknowledgements
The authors would like to thank Nima Nazemzadeh, Kaur Kristjuhan and
students in the Teknisk Kemisk og Biokemisk Fagprojekt course at the
Technical University of Denmark for the discussion around this work.
Financial support from the European Regional Development Fund through
Digitalisering Boost and the project Seymour Cray to DTU and MQS co-
authors of this manuscript are acknowledged.
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