Dynamic 0-D (CSTR) simulation of a 4-step temperature–vacuum swing
direct-air-capture cycle — adsorption, evacuation, heating + vacuum desorption, and
cooling/repressurisation — run to cyclic steady state.
Model structure follows Glaser et al. (2025); equilibria use the Toth/GAB/modified-Toth
fits of Balasubramaniam et al.’s five-sorbent DAC screening study and the
Lewatit VP OC 1065 isotherms of Balasubramaniam et al. (Adsorption 2026);
energy terms use the same forms as the group’s Simplified DAC energy model.
Basis: 1 m³ of packed contactor.
Sorbent & cycle
Sorbent
preset
Cycle schematic
Custom isotherm parameters
CO₂–H₂O coupling
H₂O isotherm
CO₂ is Toth with qs = qs0eχ(1−T/T₀),
b = b₀exp[ΔH₀/(RT₀)(T₀/T−1)], t = t₀+α(1−T₀/T).
Modulated: qs/(1−ψqw), b(1+βqw) —
β>0 co-operative, β<0 competitive (Stampi-Bombelli).
Site competition: q* = qsbp/[1+(bp+bwpw)t]1/t
with bw Arrhenius in T; works with inert water too (pw is gas-phase).
−ΔH(CO₂) in the sorbent box is the Toth ΔH₀ unless unlinked;
−ΔH(H₂O) is the GAB heat in the energy balance and the bw
Arrhenius heat in competition mode.
Conditions, cycle steps & equipment
Step durations & flows
tads
fan flow V̇I
pump speed (evac)
theat+vac
tcool
fan ΔP
Evacuation has no duration input: it runs at the pump speed until
P reaches Pregen (tevac is an outcome). Flows are per m³ of contactor.
Ambient air & regeneration
Tamb
relative humidity
Tdes
Pregen
Air: 400 ppm CO2, balance N2, H2O from RH at
Pamb = 1 atm. Tdes is the wall set point during heating and
Pregen the pressure the pump holds.
Equipment, heat transfer & kinetics
ηfan
ηvac
vacuum-pump work
τheat (wall)
τcool (wall)
bed–wall Ua
mstr/msorb
cp,str
wall thermal mass
kCO2 (20 °C)
Ea(CO2)
kH2O (20 °C)
Ea(H2O)
Structure (contactor internals, mesh, laminate) is carried as a mass
ratio to sorbent with its own cp — the same
mstr·cp,str term as the Simplified DAC energy model; it
adds to the bed thermal mass and so to the sensible duty.
The wall follows a first-order approach to Tdes (heating) or
Tamb (all other steps) and offers no thermal resistance of its own —
the bed couples to it through the volumetric coefficient Ua.
The LDF sliders set k at 20 °C; a nonzero activation energy scales
each coefficient with the instantaneous bed temperature as
k(T) = k20 exp[−Ea/R (1/T − 1/293.15)]
(Arrhenius), so desorption at Tdes is faster than capture at ambient;
Ea = 0 reproduces the constant-k model exactly.
Cycle KPIs at cyclic steady state
CO2 isotherms & cycle end states
H2O isotherm (GAB)
Temperature & pressure
CSS cycle
Loadings
qCO2 | qH2O
Gas composition
log scale
Parametric sweep
x-axis
y-axis
colour / curve: KPI
grid
Pick axes and run — every grid point is a full
cyclic-steady-state simulation, so a 13×13 sweep takes a minute or two.