To detect multiple gases in a mixture, one must employ
an electronic nose or sensor array, composed of several materials,
as a single material cannot resolve all the gases in a mixture accurately.
Given the many candidate materials, choosing the right combination
of materials to be used in an array is a challenging task. In a sensor
whose sensing mechanism depends on a change in mass upon gas adsorption,
both the equilibrium and kinetic characteristics of the gas–material
system dictate the performance of the array. The overarching goal
of this work is twofold. First, we aim to highlight the impact of
thermodynamic characteristics of gas–material combination on
array performance and to develop a graphical approach to rapidly screen
materials. Second, we aim to highlight the need to incorporate the
gas sorption kinetic characteristics to provide an accurate picture
of the performance of a sensor array. To address these goals, we have
developed a computational test bench that incorporates a sensor model
and a gas composition estimator. To provide a generic study, we have
chosen, as candidate materials, hypothetical materials that exhibit
equilibrium characteristics similar to those of metal–organic
frameworks. Our computational studies led to key learnings, namely,
(1) exploit the shape of the sensor response as a function of gas
composition for material screening purposes for gravimetric arrays;
(2) incorporate both equilibrium and kinetics for gas composition
estimation in a dynamic system; and (3) engineer the array by accounting
for the kinetics of the materials, the feed gas flow rate, and the
size of the device.