Skip to content

Model physics

Advection

The advection of an air parcel, i.e., the position \(\vec{x}(t)\) at time \(t\) for a given wind and velocity field \(\vec{v}(\vec{x}, t)\), is given by the trajectory equation,

\[ \begin{align} \frac{d\vec{x}}{dt}=\vec{v}(\vec{x}, t). \end{align} \]

Here, the position \(\vec{x}\) is provided in a meteorological coordinate system, \(\vec{x}=(\lambda,\phi,p)\), with longitude \(\lambda\), latitude \(\phi\), and a vertical coordinate (pressure \(p\) or zeta \(\zeta\)). The velocity vector \(\vec{v}=(u,v,\omega)\) is composed of the zonal wind component \(u\), the meridional wind component \(v\), and the vertical velocity (\(\omega\) or \(\dot{\zeta}\)), respectively.

For special-purpose regional UTM-grid simulations, the horizontal coordinates are in UTM easting and northing in metres.

Integration Method

Based on its accuracy and computational efficiency for trajectory calculations (Rößler et al., 2018), per default we apply the explicit midpoint method to solve the trajectory equation,

\[ \begin{align} \vec{x}(t+\Delta t) = \vec{x}(t) + \vec{v}(\vec{x}(t) + \frac{\Delta t}{2}\vec{v}\left[\vec{x}(t), t\right], t+\frac{\Delta t}{2}) \Delta t. \end{align} \]

Finally, MPTRAC can use the Euler method as well. The Euler method has low accuracy but is the fastest option available.

The integration method is selected with the parameter ADVECT.

ADVECT Integration Method
1 explicit Euler
2 (default) mid-point

DT_MOD must not exceed the meteorological interval DT_MET. Normally, DT_MOD should be much smaller than DT_MET to resolve temporal changes in the winds and limit extrapolation near meteorological time boundaries. This is an accuracy recommendation, not a mathematical stability requirement.

Periodic convection, mixing, and KPP chemistry intervals must be integer multiples of DT_MOD when enabled; incompatible settings are rejected. Incompatible meteorological sampling and periodic output intervals produce warnings. Supported nonpositive interval settings retain their documented special behavior. MPTRAC aligns the simulation start time to the DT_MOD grid automatically. Fractional DT_MOD values can still miss events because periodic triggers compare floating-point remainders with zero exactly.

At the first model step, trac estimates a recommended maximum time step from the horizontal meteorological grid spacing:

  • Geographic grids: abs(lon[1] - lon[0]) * 111132 / 150 seconds, using longitude spacing in degrees and a reference speed of 150 m/s. No latitude-dependent distance correction is applied.
  • Cartesian/UTM grids: min(dx, dy) / 50 seconds, using the smallest adjacent x and y grid spacings in metres and a reference speed of 50 m/s.

The estimate roughly limits horizontal displacement to one grid cell per step at the assumed speed. Exceeding it produces one warning, not an error. It is an accuracy guideline rather than a strict CFL stability criterion; actual accuracy also depends on wind speed, spatial gradients, temporal variability, and the integration scheme. Strong gradients or extreme storms may require smaller steps, which can be assessed with timestep sensitivity studies.

The estimate uses nominal meteorological grid spacing, which may differ from the effective resolution of the underlying atmospheric model. Interpolating onto a finer grid does not necessarily increase effective resolution or require a proportionally smaller model time step.

Vertical coordinate and diabatic/kinematic velocities

Besides the pressure coordinate with the pressure tendency as vertical velocity, MPTRAC applies the hybrid vertical coordinate \(\zeta\) with associated diabatic vertical velocity \(\dot\zeta=\frac{d\zeta}{dt}\) for trajectory calculations. The hybrid coordinate \(\zeta\) is defined as shown in the equation below. Near the surface, the hybrid coordinate \(\zeta\) follows the orography in the form of a sigma-like coordinate \(\sigma=\frac{p}{p_s}\), where \(p_s\) is the surface pressure. At higher altitudes, above \(\sigma_{r}=0.3\), the zeta coordinate is smoothly transformed into the potential temperature \(\theta(p)\) (see also Mahowald et al, 2004).

\[ \begin{equation} \zeta(p) = \begin{cases} \theta(p) & \text{if}\,\sigma \leq \sigma_r \\ \theta(p) \sin{\left(\frac{\pi}{2}\frac{1-\sigma(p)}{1-\sigma_r}\right)} & \text{if}\,\sigma > \sigma_r \end{cases} \end{equation} \]

While kinematic velocities are derived from the continuity equation diabatic velocities are obtained by radiative calculations. Diabatic velocities are well-suited for stratospheric transport processes, because of the isentropic nature of transport at this height. However, in the troposphere, where parameterisations of mixing in the boundary layer and for convection are needed, most modules rely on a formulation in pressure coordinates (see e.g. convection, turbulent diffusion below). MPTRAC allows a coupled mode, where advection is performed in hybrid coordinates (\(\zeta\)) but other modules can be employed in pressure coordinates.

At the beginning of each active particle time step, MPTRAC clamps positions outside the meteorological vertical domain to the model top or the local surface pressure. This prevents invalid initial positions from being mirrored deep into the model domain. After advection and all position-changing physics modules, boundary overshoots are reflected at the model top and local surface. Particles with a zero individual time step are not modified.

Turbulent diffusion

Rather complex parameterizations of atmospheric diffusivity are available for the planetary boundary layer. Much less is known on the diffusivities in the free troposphere and in the stratosphere, being in the scope of the MPTRAC model. In our model, the effects of atmospheric diffusion are simulated by adding stochastic perturbations to the positions \(\vec{x}\) of the air parcels at each time step \(\Delta t\) of the model. For either horizontal component \(x_i\),

\[ \begin{align} x_i(t+\Delta t) = x_i(t) + \sqrt{2\,D_x\,|\Delta t|}\,\xi_i. \end{align} \]

For vertical displacement in geometric height, the implementation uses

\[ \Delta z = \sqrt{2\,D_z\,|\Delta t|}\,\xi_z + \left(\frac{dD_z}{dz}-\frac{D_z}{H}\right)|\Delta t|, \]

where \(H=1000H_0\) is the assumed atmospheric scale height in metres. The deterministic term accounts for changes in vertical diffusivity and the decrease of atmospheric density with height. MPTRAC converts \(\Delta z\) to a pressure increment using the linearized hydrostatic relation \(\Delta p=-p\,\Delta z/H\), before applying vertical boundary conditions.

This method requires a vector \(\vec{\xi}=(\xi_x, \xi_y, \xi_z)\) of random variates to be drawn from the standard normal distribution for each air parcel at each time step. The vector of diffusivities \(\vec{d}=(D_x, D_x, D_z)\) is composed of the horizontal diffusivity \(D_x\) and the vertical diffusivity \(D_z\). The model allows to specify \(D_x\) and \(D_z\) separately for the troposphere and stratosphere as control parameters. A smooth transition between tropospheric and stratospheric diffusivities is created within a \(\pm 1km\) log-pressure altitude range around the tropopause. The tropopause's pressure level is determined by linear interpolation from a monthly mean zonal mean climatology derived from the NCEP/NCAR Reanalysis 1 project (Kalnay et al, 1996). Following choices made for the FLEXPART model (Stohl et al, 2005), default values of \(D_x=50m^2s^{-1}\) and \(D_z=0\) have been selected for the troposphere and \(D_x=0\) and \(D_z=0.1m^2s^{-1}\) have been selected for the stratosphere.

Note that for simulations without diffusion, the diffusivity needs to be set to zero everywhere. To specify the diffusivity in the stratosphere and troposphere as desired the following parameters can be used:

Parameter Layer Direction Default
TURB_DX_TROP Troposphere horizontal \(50~\rm{m^2~s^{-1}}\)
TURB_DX_STRAT Stratosphere horizontal \(0~\rm{m^2~s^{-1}}\)
TURB_DZ_TROP Troposphere vertical \(0~\rm{m^2~s^{-1}}\)
TURB_DZ_STRAT Stratosphere vertical \(0.1~\rm{m^2~s^{-1}}\)
TURB_PBL_TRANS PBL transition layer fraction of PBL depth \(0\)
TURB_PBL_SCHEME optional PBL-specific turbulence scheme (\(0\)=off, \(1\)=closure) - \(0\)

If TURB_PBL_SCHEME=1, MPTRAC applies a simplified Hanna/FLEXPART-style PBL closure only inside the diagnosed PBL, while the fixed-K background diffusion remains active outside the PBL. The current closure uses hard reflection at the surface and at the diagnosed PBL top.

The current implementation interprets surface sensible heat flux in ECMWF convention, that is, positive downward and negative upward. Accordingly, negative SHF drives unstable daytime conditions in the closure.

Subgrid-scale wind fluctuations

In addition to turbulent diffusion, the effects of unresolved subgrid-scale winds, also referred to as mesoscale wind perturbations, are considered. The starting point for this approach is the separation of the horizontal wind and vertical velocity vector \(\vec{v}\) into the grid-scale mean \(\bar{\vec{v}}\) and the subgrid-scale perturbations \(\vec{v}'\),

\[ \begin{equation} \vec{v}=\bar{\vec{v}} + \vec{v}'. \end{equation} \]

It is further assumed that the mean wind \(\bar{\vec{v}}\) is given by the coarse-grid meteorological data, whereas the wind perturbations \(\vec{v}'\) need to be modelled. The sub-grid scale wind perturbations are simulated by means of a Langevin equation,

\[ \begin{align} & v_i'(t+\Delta t) = rv_i'(t) + \sqrt{1-r^2} \, f_i\sigma_i \, \xi_i, \\ & r = 1-2\frac{\Delta t}{\Delta t_{met}}. \end{align} \]

Mathematically, this represents a Markov chain or a random walk, which adds temporally correlated stochastic perturbations to the winds over time. The degree of correlation depends on the correlation coefficient \(r\), and therefore on the time step \(\Delta t\) of the model and the time step \(\Delta t_{met}\) of the meteorological data. The stochastic increment is proportional to the grid-scale standard deviation \(\sigma_i\) of the wind or vertical velocity and to a user-defined scaling factor \(f_i\) for the corresponding component. In MPTRAC these scaling factors are specified directly through the control parameters TURB_MESOX (horizontal) and TURB_MESOZ (vertical). Their default value is 16%, following a choice made for the FLEXPART model (Stohl et al., 2005). For each air parcel, the grid-scale standard deviation is calculated from the neighbouring eight grid boxes and two time steps of the meteorological data. As before, \(\vec{\xi}\) is a vector of random variates drawn from the standard normal distribution.

Inter-parcel mixing

Lagrangian air parcels do not exchange their carried quantities unless an explicit mixing process is applied. The inter-parcel mixing module groups active particles into configurable geographic longitude, latitude, and altitude boxes and relaxes each supported quantity towards its local box mean. The update for particle \(i\) is

\[ q_i^\prime = q_i + \alpha_i (\overline{q}_\alpha-q_i), \]

where the mixing-parameter-weighted target mean

\[ \overline{q}_\alpha = \frac{\sum_i \alpha_i q_i}{\sum_i \alpha_i} \]

conserves the unweighted sum of the mixed quantity within each box and ensemble. Air-mass-weighted conservation requires additional assumptions, such as equal represented air masses. Particles with zero individual time steps do not participate. Boxes containing only one particle are unaffected. Consequently, the effective mixing also depends on particle density and box size.

Users specify e-folding times rather than per-call exchange fractions. The tropospheric weight \(w_i\) is used to interpolate the mixing rates,

\[ k_i = \frac{w_i}{\tau_\mathrm{trop}} + \frac{1-w_i}{\tau_\mathrm{strat}}, \qquad \alpha_i = 1-\exp(-k_i\,\Delta t_\mathrm{mix}). \]

For a fixed box mean, a tracer anomaly is reduced to \(1/e\) (about 36.8 %) of its initial value after one e-folding time; about 63.2 % of the anomaly has then been removed. Mixing is enabled only when both MIXING_TAU_TROP and MIXING_TAU_STRAT are positive. Both values are given in seconds. Their defaults are -999, so inter-parcel mixing is disabled by default. MIXING_DT controls the invocation interval and defaults to 3600 s. If it is non-positive, mixing is applied every model time step and DT_MOD is used as the interval in the exponential update. A positive MIXING_DT must be an integer multiple of DT_MOD.

The default mixing grid covers the globe from -5 to 85 km with \(1^\circ \times 1^\circ \times 1\) km boxes. A useful starting point for sensitivity studies on this grid is

MIXING_DT = 3600
MIXING_TAU_TROP = 2592000    # 30 days
MIXING_TAU_STRAT = 31557600  # 1 year

These are example values rather than universal atmospheric constants. Shorter e-folding times produce faster relaxation, whereas larger boxes mix particles over larger spatial scales. The mixing times, box dimensions, and particle density should therefore be varied together in sensitivity studies.

Mixing currently requires geographic coordinates; Cartesian/UTM mixing is unsupported. With MPI domain decomposition, box means use only particles on the local rank. Subdomain boundaries follow the meteorological grid and may split mixing boxes. Particle migration occurs before mixing in each step.

Convection

MPTRAC's Extreme Convection Parameterization (ECP) represents unresolved convection by randomly redistributing particles vertically in a column. It uses convective available potential energy (CAPE) and equilibrium-level (EL) pressure from meteorological fields. Convective inhibition (CIN) is an optional additional filter.

At each scheduled evaluation, ECP acts on an active particle at or below the EL when its interpolated CAPE is at least CONV_CAPE, the EL pressure is finite and between zero and surface pressure, and, if CONV_CIN > 0, its interpolated CIN is finite and at most CONV_CIN. A nonpositive CONV_CIN disables the CIN filter.

During a convective event, particle pressure is redrawn between surface and EL pressure using the established density-weighted method for a well-mixed column. The routine does not directly change particle number or tracer mass. Particles with zero individual timestep do not participate.

In subsequent time steps of the model, the trajectories of air parcels are continued from their new vertical positions, assigned during the convective mixing event. This dynamic approach enables the model to capture the transport implications of convective events, while also accounting for the vertical mixing effects they induce.

The ECP method within MPTRAC is versatile and accommodates different simulation scenarios based on the chosen threshold \(\sf{CAPE_0}\). By setting \(\sf{CAPE_0}\) to zero, the model implements the "extreme convection" approach, where convection is simulated wherever CAPE meets the zero threshold below a valid EL. This represents an upper-limit scenario for the effects of unresolved convection in the meteorological fields. Turning off ECP leaves explicitly resolved convective updrafts and any other enabled vertical processes. Intermediate states can be simulated by selecting specific values for threshold \(\sf{CAPE_0}\). The parameter \(\sf{CIN_0}\) can be used to prevent triggered convection in regions where a larger lower-level inversion layer is located, with high CAPE above it.

With CONV_DT <= 0, convection is evaluated every model timestep. A positive CONV_DT selects steps whose absolute model time is an exact multiple of that interval. Choose CONV_DT as an integer multiple of DT_MOD; incompatible positive intervals are rejected.

Separately, CONV_MIX_PBL = 1 enables stochastic pressure redistribution between the surface and the PBL top. CONV_PBL_TRANS extends the upper boundary by a fraction of the PBL pressure thickness above that top. This option is separate from the PBL Langevin diffusion scheme and does not require CAPE or EL. If both convection options are enabled, the lower-pressure upper boundary is used.

For netCDF and GRIB input, MET_CAPE = 1 computes CAPE, CIN and EL from meteorological profiles on geographic grids. Binary meteorological input contains these fields. With MET_CAPE = 0, the netCDF and GRIB readers do not load EL, so ECP cannot use that combination; PBL-only redistribution remains available.

Convection is off by default.

Parameter Explanation Default Value
CONV_CAPE CAPE threshold [J/kg]; negative disables ECP -999
CONV_CIN Maximum CIN when positive [J/kg]; nonpositive disables the filter -999
CONV_DT Evaluation interval [s]; nonpositive evaluates every step -999
CONV_MIX_PBL Enable PBL pressure redistribution 0
CONV_PBL_TRANS Fractional extension above the PBL top 0

Sedimentation

In order to take into account the gravitational settling of particles, the sedimentation velocity \(v_s\) needs to be calculated. Using \(v_s\), the change of the vertical position of the particles over the model time step \(\Delta t\) can be calculated. In MPTRAC, \(v_s\) is calculated for spherical particles following the method described by Jacobson (1999). In the first step, we calculate the density of dry air,

\[ \begin{equation} \rho=\frac{p}{RT}, \end{equation} \]

using the atmospheric pressure \(p\) in Pa, temperature \(T\), and the specific gas constant \(R\) of dry air. Particle pressures are stored in hPa and converted to Pa for this calculation. The dynamic viscosity of air,

\[ \begin{equation} \eta=1.8325 \cdot 10^{-5} \frac{\rm{kg}}{\rm{m}~\rm{s}} \left (\frac{416.16~\sf{K}}{T+120~\rm{K}} \right ) \left (\frac{T}{296.16~\rm{K}} \right )^{1.5}, \end{equation} \]

and the thermal velocity of an air molecule,

\[ \begin{equation} v=\sqrt{\frac{8k_B T}{\pi m_{\rm air}}}=\sqrt{\frac{8RT}{\pi}}, \end{equation} \]

where \(k_B\) is Boltzmann's constant and \(m_{\rm air}\) is the mass of an air molecule, are used to calculate the mean free path \(\lambda\), as well as the Knudsen number \(K_n\) for air,

\[ \begin{equation} \lambda=\frac{2\eta}{\rho v} \quad \text{and} \quad K_n=\frac{\lambda}{r_p}, \end{equation} \]

where \(r_p\) refers to the particle radius. The Cunningham slipflow correction is calculated from

\[ \begin{equation} G=1+K_n \left [1.249+0.42 \exp \left ( \frac{-0.87}{K_n} \right ) \right] \end{equation} \]

Finally, the sedimentation velocity is obtained by means of Stokes law and from the slip-flow correction,

\[ \begin{equation} v_s=\frac{2r_p^2g(\rho_p-\rho)}{9\eta}G \end{equation} \]

with particle density \(\rho_p\) and conventional standard gravitational acceleration \(g\). The radius \(r_p\) is specified in micrometres and \(\rho_p\) in kg/m³. Both can be specified individually for each air parcel; a larger set of parcels can represent a size distribution. Invalid, nonpositive, or nonfinite radius or density gives zero settling velocity. The spherical-particle Stokes–Cunningham approximation is intended for small particle Reynolds numbers, approximately \(Re_p \leq 1\).

The signed particle timestep \(\Delta t\) changes pressure by \(\Delta p=p v_s\Delta t/(1000 H_0)\), where \(p\) is in hPa, \(v_s\) in m/s, and the fixed scale height \(H_0=7\) km. This linearized approximation increases pressure for positive settling velocity in forward time. Sedimentation does not directly change tracer mass; dry deposition is handled separately.

Wet deposition

Wet deposition causes the removal of trace gases and aerosol particles from the atmosphere within or below clouds by mixing with suspended water and following washout through rain, snow, or fog. Wet deposition in MPTRAC is calculated based on the following four steps:

(1) it is determined whether an air parcel is located below a cloud top. The cloud-top pressure \(p_{ct}\) is determined from the meteorological data as the highest vertical level where cloud water or ice (i.e., CLWC, CRWC, CIWC, or CSWC) is existent.

(2) the wet deposition parametrization determines an estimate of the subgrid-scale precipitation rate \(I_s\), which is needed to calculate the scavenging coefficient \(\Lambda\). The precipitation rate \(I_s\) (in units of \(\rm{mm h^{-1}}\)) is calculated from the total column cloud water \(c_l\) (in units of \(\rm{kg m^{-2}}\)) by means of a correlation function reported by Pisso et al. (2019),

\[ \begin{equation} I_s= (2c_l)^{1/0.36}, \end{equation} \]

(3) it is inferred whether the air parcel is located within or below the cloud because scavenging coefficients will be different under these conditions. The position of the air parcel within or below the cloud is determined by interpolating the cloud water content to the position of the air parcel and by testing whether the interpolated values are larger than zero.

(4) the scavenging coefficient \(\Lambda\) is calculated based on the precipitation rate \(I_s\),

\[ \begin{equation} \Lambda=HRT I_s \Delta z_c^{-1}, \end{equation} \]

where H is Henry’s law constant, R is the universal gas constant, and \(\Delta z_c\) is the depth of the cloud layer, which is calculated from \(p_{ct}\) and \(p_{cb}\). Henry’s law constant is obtained from

\[ \begin{equation} H(T)=H^\ominus \exp \left [\frac{\Lambda_{sol}H}{R} \left (\frac{1}{T}-\frac{1}{T^\ominus} \right ) \right] \end{equation} \]

The constants \(H^\ominus\) and \(\Delta_{sol}H/R\) with enthalpy of dissolution \(\Delta_{sol}H\) at the reference temperature \(T^\ominus=298.15~K\) need to be specified as control parameters. Values for a wide range of species are tabulated by Sander (2015). The values of selected species of interest are summarized in the following table are included as default parameters in MPTRAC.

Species \(H^\ominus\) (at 298.15 K) \(-\frac{\Delta_{sol}H}{R}\)
\(\sf{CF_2Cl_2}\) 3.0 \(\cdot 10^{-5}\) 3500
\(\sf{CFCl_3}\) 1.1 \(\cdot 10^{-4}\) 3300
\(\sf{CH_4}\) 1.4 \(\cdot 10^{-5}\) 1600
\(\sf{CO}\) 9.7 \(\cdot 10^{-6}\) 1300
\(\sf{CO_2}\) 3.3 \(\cdot 10^{-4}\) 2400
\(\sf{N_2O}\) 2.4 \(\cdot 10^{-4}\) 2600
\(\sf{NH_3}\) 5.9 \(\cdot 10^{-1}\) 4200
\(\sf{HNO_3}\) 2.1 \(\cdot 10^3\) 8700
\(\sf{NO}\) 1.9 \(\cdot 10^{-5}\) 1600
\(\sf{NO_2}\) 1.2 \(\cdot 10^{-4}\) 2400
\(\sf{O_3}\) 1.0 \(\cdot 10^{-4}\) 2800
\(\sf{SF_6}\) 2.4 \(\cdot 10^{-6}\) 3100
\(\sf{SO_2}\) 1.3 \(\cdot 10^{-2}\) 2900

Dry deposition

Dry deposition reduces particle-associated tracer mass or volume mixing ratio; sedimentation separately changes particle position. Set DRY_DEPO_MODE=0 (the default) to disable dry deposition, 1 to use the prescribed velocity DRY_DEPO_VDEP (m/s), or 2 to calculate an aerosol velocity from particle radius rp and density rhop using sedi(). DRY_DEPO_VDEP does not activate deposition and is ignored in mode 2. Both active modes use the lowermost DRY_DEPO_DZ metres above the local surface (default 30 m). This replaces the former pressure-thickness parameter DRY_DEPO_DP; the two layers and their results differ.

In mode 2, the aerosol velocity \(v_{dep}\) is calculated from particle pressure, interpolated atmospheric temperature, radius, and density as described in Hoffmann et al. (2022). Nonpositive calculated velocities produce no dry-deposition loss. In mode 1, \(v_{dep}\) is the prescribed constant velocity, including when aerosol quantities are present.

For both modes, the loss uses the deposition velocity \(v_{dep}\), each particle's signed time step \(\Delta t\), and the surface layer depth \(\Delta z=\texttt{DRY\_DEPO\_DZ}\):

\[ \begin{equation} m(t+\Delta t)=m(t) \mathrm{exp} \left ( -\frac{\Delta t v_{dep}}{\Delta z} \right ) \end{equation} \]

For negative time steps, the exponential mathematically reverses the forward loss and may increase airborne mass. The layer boundary is evaluated in pressure coordinates with the fixed scale height \(H_0\): \(p_{\mathrm{limit}}=p_s\exp[-\Delta z/(1000H_0)]\), where \(H_0\) is in km, \(\Delta z\) is in m, and \(p_s\) is local surface pressure. This is layer-averaged loss, not explicit surface contact.

Hydroxyl chemistry

The hydroxyl radical (OH) is an important oxidant in the atmosphere, causing the decomposition of many gas-phase species. The oxidation of different gas-phase species with OH can be classified into two main categories, bimolecular reactions (e.g., reactions of \(\sf{CH_4}\) or \(\sf{NH_3}\)), and termolecular reactions (e.g., CO or \(\sf{SO_2}\)).

For bimolecular reactions, the rate constant is calculated from Arrhenius law,

\[ \begin{equation} k(T)=A \times \mathrm{exp} \left ( -\frac{E}{RT} \right ) \end{equation} \]

with Avogadro constant \(N_A\). For the calculation of the second-order rate constant k see Eq. 25 in Hoffmann et al. (2022).

For the calculation of k the low- and high-pressure limits of the reaction rate constant are given by

\[ \begin{equation} k_0=k_0^{298} \left ( \frac{T}{298} \right )^{-n}, \quad k_\infty=k_\infty^{298} \left ( \frac{T}{298}\right )^{-m} . \end{equation} \]

The constants \(k_0^{298}\) and \(k_\infty^{298}\) at the reference temperature of 298 K and the exponents n and m need to be specified as control parameters. The exponents can be set to zero in order to neglect the temperature dependence of the low- or high pressure limits of \(k_0\) and \(k_\infty\). The termolecular reaction rate coefficients implemented directly into MPTRAC are listed in the table.

Reaction A factor E/R
\(\sf{CH}_4+\sf{OH} \to \sf{CH}_3+\rm{H_2O}\) 2.45 \(\cdot 10^{-12}\) 1775
\(\sf{NH}_3+\sf{OH} \to \sf{H_2O}+\rm{NH}_2\) 1.7 \(\cdot 10^{-12}\) 710
\(\sf{O}_3+\sf{OH} \to \sf{HO}_2+\rm{O}_2\) 1.7 \(\cdot 10^{-12}\) 940

Where A is in \(\sf{cm^{-3}}\sf{molec^{-1}} \sf{s^{-1}}\) and E/R in K.

Based on the bimolecular reaction rate k=k(T) or the termolecular reaction rate k=k(T, [M]), the loss of mass of the gas-phase species over time is calculated from

\[ \begin{equation} m(t+\Delta t)=m(t) \mathrm{exp} (-k[OH] \Delta t). \end{equation} \]

The hydroxyl radical concentrations [OH] are obtained by bilinear interpolation from the monthly mean zonal mean climatology of Pommrich et al. (2014). This approach is suitable for global simulations covering at least several days, as hydroxyl concentrations may vary significantly between day and nighttime as well as the local atmospheric composition.

Exponential decay

A rather generic module was implemented in MPTRAC, to simulate the loss of mass of an air parcel over a model time step \(\Delta t\) due to any kind of exponential decay process, e.g., chemical loss or radioactivity,

\[ \begin{equation} m(t+\Delta t)=m(t)\mathrm{exp} \left ( -\frac{\Delta t}{t_e} \right ). \end{equation} \]

The e-folding lifetime \(t_e\) of the species needs to be specified as a control parameter. As typical lifetimes may differ, we implemented an option to specify separate lifetimes for the troposphere and stratosphere. A smooth transition between the tropospheric and stratospheric lifetime is created within a 1 km log-pressure altitude range around the tropopause.

Radionuclide decay and deposition

For the explicitly supported radionuclides, RADIO_DECAY controls decay in both airborne activity and deposited ground inventories. The half-lives used for both phases are 22.3 years for Pb-210, 53.22 days for Be-7, 30.05 years for Cs-137, and 8.02 days for I-131.

The activity \(A\) of a parcel is reduced over a model time step according to

\[ A(t+\Delta t)=A(t)\exp[-(k_\mathrm{dry}+k_\mathrm{wet})\Delta t]. \]

This equation describes deposition loss only. Radioactive decay is applied separately when RADIO_DECAY=1, using the half-lives defined in mptrac.h. Rn-222 and Xe-133 undergo airborne decay but are not included in the deposition inventories.

Radioactive dry deposition uses the same DRY_DEPO_DZ metre layer above the local surface, independently of DRY_DEPO_MODE. For its thickness \(\Delta z\), the rate is \(k_\mathrm{dry}=v_\mathrm{d}/\Delta z\). The fixed deposition velocities are 0.002 m s\(^{-1}\) for Pb-210 and Cs-137, 0.001 m s\(^{-1}\) for Be-7, and 0.0005 m s\(^{-1}\) for aerosol-bound I-131.

Wet deposition is applied below the diagnosed cloud top when the precipitation proxy

\[ I_s=\left(\frac{c_l}{p_0}\right)^{1/p_1} \]

is at least 0.01. Here, \(c_l\) is total column cloud water and \(p_0\) and \(p_1\) are WET_DEPO_PRE[0] and WET_DEPO_PRE[1]. The wet rates are \(10^{-4} I_s \eta\) s\(^{-1}\) for Pb-210 and Cs-137 and \(5\times10^{-5} I_s \eta\) s\(^{-1}\) for Be-7 and I-131. The retention factor \(\eta\) uses WET_DEPO_IC_RET_RATIO in cold in-cloud conditions and WET_DEPO_BC_RET_RATIO below cold clouds, with temperature interpolation for mixed-phase clouds.

The half-lives, dry deposition velocities, and wet deposition coefficients are defined as RADIO_HALF_LIFE_*, RADIO_DRY_VDEP_*, and RADIO_WET_COEFF_* macros in mptrac.h. Each definition is guarded by #ifndef and can be replaced at compile time, for example with make DEFINES="-DRADIO_DRY_VDEP_CS137=0.0015".

Deposited activities are accumulated on the grid selected by the GRID_* parameters and can be written with the DEPO_* output parameters. Deposited ground inventories are not contained in atmospheric restart files. A run started from such a restart therefore begins with zero ground inventory; only deposition occurring after the restart is reported.

The radionuclide deposition module currently requires a latitude/longitude meteorological grid (MET_COORD_TYPE=0). Domain-decomposed simulations are not yet supported; enabling RADIO_DEPO in a DD build terminates with an error rather than producing incomplete ground inventories.

Boundary conditions

When an air parcels reach the upper and lower boundary layer two options are available. First, they can be reflected back or second, their position is set to the lowest or highest height level available in the meteorological data and hence will slide along the boundaries until updrafts or downdrafts transport them back into the wider model domain. Those two options can be selected with the parameter REFLECT, which is 1 if air parcels are supposed to be reflected and 0 if they are supposed to be set to the boundary heights. The default value is 0, hence no reflection.