Accurate quantification of atmospheric transport and mixing of trace gases, particulates and energy in the planetary boundary layer is crucial for understanding and prediction of pollutant dispersion, greenhouse gas concentrations and fluxes and surface-atmosphere exchange processes . Numerical dispersion models are indispensable tools for this task: they integrate meteorological data, chemical processes and fluid dynamics to simulate how substances are transported and dispersed in the atmosphere. Such models inform a broad range of applications, from air quality management and public health risk assessments to ecosystem evaluations, climate impact studies, industrial emissions monitoring and agricultural planning . Complementary to dispersion modeling, flux footprint models are essential when interpreting measurements taken at fixed observation points, such as eddy covariance towers . The footprint defines the field of view of the measurement point and represents the influence of the surface on the measured fluxes of momentum, heat, moisture or trace gases, thereby improving our understanding of how surface-atmosphere exchange processes scale from local to regional extents . By determining the spatial extent from which measurements arise, flux footprint models provide critical insights for applications in micrometeorology, ecology and biogeochemistry research .

In more recent years, flux footprint models gained attention for application in spatial flux attribution modeling. In this context, the aim is to map the spatial heterogeneity in fluxes of trace gases, moisture or energy around flux towers. demonstrated in a case study how CO₂ fluxes may be inferred by decomposing flux data from eddy covariance towers using footprint and ecosystem models. as well as applied a similar technique in combination with environmental controls and surface land cover maps to attribute sources of measured eddy covariance fluxes of CO₂ and methane, respectively. used this approach to detect hot spots of methane. exploit a Bayesian Neural Network to spatially disaggregate carbon exchange of degrading permafrost peatlands. The fidelity of these efforts depends on a precise flux footprint model that accurately associates the ground fluxes with the measured fluxes.

Conceptually, both dispersion models and footprint models are based on the transport equation governing the advection and turbulent mixing of a scalar, such as temperature, moisture, trace gas or pollutant in the atmosphere. In these models, the statistical effect of turbulent mixing on the resolved scales is commonly represented through an eddy diffusivity based on K-theory for turbulence closure, i.e. a subgrid-scale parametrization. Mathematically, the governing equation is a partial differential equation evolving the scalar in space and time, usually referred to as the advection-diffusion equation . For the problem at hand, we must consider the typical scale for eddy covariance footprints (∼100m) which is usually denoted as the atmospheric microscale in the planetary boundary layer. On this scale, the equation can be simplified by assuming a steady state, i.e., by neglecting the time derivative of the scalar. The steady-state assumption is standard in the eddy covariance method. It holds due to a scale separation: while a tracer is dynamically advected with the mean flow and turbulently mixed on the microscale, the temporal evolution of wind patterns causing this transport occurs, on the other hand, on the mesoscale (∼10km).

Under a given set of assumptions, the steady-state advection-diffusion equation admits a closed-form analytical solution known as the Gaussian plume. This solution assumes a steady, spatially uniform wind field; steady, isotropic eddy diffusivity; and negligible mixing in the direction of the mean flow. Several dispersion and footprint models are based on similar (semi-)analytical formulations . However, the asymptotic assumptions necessary to derive analytical closed-form solutions can be quite restrictive, as they are only valid for a limited range of meteorological conditions.

Alternatively, reformulating the advection-diffusion equation such that the frame of reference follows an individual flow parcel yields the Lagrangian specification of the transport problem. The trajectories of the Lagrangian parcels are often modeled stochastically . It should be noted that in stochastic Lagrangian footprint models, initially well-mixed tracers will not always, unconditionally, remain so . This so-called “well-mixed condition” can thus be used as a quality measure for the performance of a stochastic Lagrangian model. However, most of the models that fulfill the well-mixed condition are restricted to only one given turbulence regime .

Instead of parametrizing turbulent mixing by eddy diffusivity, Large Eddy Simulations (LES) resolve the relevant turbulent scales such that advection becomes the dominant transport mechanism for the scalar . Despite their capabilities in simulating complex flows over uneven terrain in various turbulent regimes, LES of the planetary boundary layer consist of sophisticated numerical solvers of the Navier-Stokes equations and are computationally expensive.

In this paper, we propose an alternative atmospheric dispersion and footprint model applicable in the planetary boundary layer, which is based on the numerical solution of the three-dimensional advection-diffusion equation in Eulerian form. This numerical solver exploits the Fast Fourier Transform (FFT), allowing for fast and accurate computation. The numerical solution of the transport problem has the following benefits:

Unlike stochastic Lagrangian models, which typically satisfy the well-mixed condition only for a single turbulence regime, BLDFM is not tied to one specific regime, and atmospheric stability enters solely through the prescribed vertical profiles.

We emphasize that, while BLDFM avoids the asymptotic assumptions listed above, it has a few, albeit less strict, modeling assumptions. In particular, BLDFM is built upon a steady-state Reynolds-averaged advection-diffusion equation with first-order (K-theory) turbulence closure; horizontally homogeneous mean wind and eddy diffusivity profiles that depend only on height; a prescribed lateral boundary treatment (periodic or vanishing flux); and, for the demonstrations presented here, a turbulence closure based on Monin-Obukhov Similarity Theory. These assumptions are shared with most footprint models and define the range of conditions for which BLDFM is applicable.

Figure  gives an overview of BLDFM's framework and the structure of this paper. Section  introduces and derives the novel Boundary Layer Dispersion and Footprint Model (BLDFM). Section  revisits Monin-Obukhov Similarity Theory for turbulence closure. In order to verify the numerical solver, the numerical solution is tested against a specific analytical solution in Sect. . Tests continue in Sect.  where the numerical error convergence of the method is analyzed. Section  presents a comparison of BLDFM with the widely used and well-established flux footprint model of . Some final remarks are given in Sect. .

In this section, we derive the Boundary Layer Dispersion and Footprint Model (BLDFM). As a starting point, we consider the Reynolds-averaged steady-state advection-diffusion equation for some scalar Φ, e.g., temperature, moisture or trace gas concentration, within the planetary boundary layer, 1uh(z)⋅∇hΦ-Kh(z)∇h2Φ-∂∂zKz(z)∂Φ∂z=0, with flux boundary condition at the surface, 2-Kz∂Φ∂z=Q0(xh) at z=z0, where xh=(x,y)T defines the horizontal coordinates in zonal and meridional direction and uh=(u,v)T is its associated horizontal vector of mean wind. The horizontal nabla operator is given by ∇h=(∂/∂x,∂/∂y)T. Superscript T denotes the transpose of a vector or matrix. Wind, as well as horizontal and vertical eddy diffusivity, Kh and Kz, depend solely on the vertical axis z. Thus, we model a steady boundary layer flow. The variable Q0 represents the horizontally varying surface kinematic flux of the scalar Φ. It may correspond to the sensible heat flux when Φ denotes temperature or to a surface–atmosphere gas exchange flux when Φ represents a trace gas concentration such as CO₂ or methane. For the sake of generality, we associate Φ with arbitrary units (a.u.) symbolizing K, kgkg-1, molmol-1 or kgm-3. Thus, the kinematic flux Q0 has units of a.u.ms-1.

In the lateral direction, we may assume a periodic (or vanishing) solution. By this assumption, no net flux can be generated over the horizontal boundaries. Since Eq. () is linear and its coefficients depend only on the z-axis, we may apply the Fourier method in the horizontal direction, 3Φ(xh,z)=∑n=-∞∞∑m=-∞∞φ(μ,z)eiμ⋅xh,4whereμ=2πLxn,2πLymT, which fulfills the lateral boundary conditions by construction. Inserting the Fourier series Eq. () into the steady-state advection-diffusion Eq. () transforms the problem into a family of second-order ordinary differential equations with parameters (n,m), which may be written as 51Kz∂∂zKz∂φ∂z-σ2φ=0. Equation () constitutes an Eigenvalue Problem (EVP) with eigenvalue 6σ2(μ,z)=Kh(z)Kz(z)|μ|2+i1Kz(z)μ⋅uh(z) and boundary condition given by 7-Kz∂φ∂z=q0(μ) at z=z0. Here, we used the definition of the Fourier coefficients of the surface flux, 8q0(μ)=1LxLy∫0Lx∫0LyQ0(xh)e-iμ⋅xhd2xh, where [0,Lx]×[0,Ly] depicts the horizontal domain.

We aim to solve the EVP numerically. Hence, we approximate the Fourier series Eq. () and the integrals in the definition of the Fourier coefficients Eq. () by finite sums, which allows for usage of Fast Fourier Transform (FFT) in the implementation.

The Fourier series generates cyclic boundaries by construction. In order to represent non-periodic fields, a halo of zero flux is used around the domain of interest, effectively increasing the computation domain. The halo must be large enough to prevent tracer material leaving one edge from entering through the opposite site. This treatment of the boundaries makes the algorithm computationally slightly more expensive, but still provides very fast calculations due to the usage of FFT.

Consider the solution to Eq. () on the unbounded domain z∈[z0,∞). In order to constrain the solution as z→∞, we apply a version of the weak maximum principle that states Φ must achieve its maximum at the boundary, i.e., at z=z0. The maximum principle may be implemented by assuming the coefficients of Eq. () become constant above a certain height zT. By this premise, it is possible to compute an analytical solution φanalytic for z>zT. The lower boundary condition of the analytical solution for z>zT eventually becomes the upper boundary condition for the numerical solution for z0≤z≤zT. The general solution of Eq. () with constant coefficients is found to be, 9φ=A+Bz for (n,m)=(0,0) and10φ=Ce-σz+Deσz for (n,m)≠(0,0). Notice that the solution has become degenerate for (n,m)=(0,0). The maximum principle requires that D=0. Hence, the analytical solution for z>zT is 11φanalytic=A+Bz for (n,m)=(0,0) and12φanalytic=Ce-σz for (n,m)≠(0,0). Taking the aforementioned considerations into account, the numerical solution of the EVP with variable coefficients as z0≤z≤zT becomes a boundary value problem. For the sake of easier numerical integration, we rewrite Eq. () as a family of coupled first-order ordinary differential equations by substituting the vertical kinematic flux q, 13∂φ∂z=-qKz(z),∂q∂z=-iμ⋅uh(z)-Kh(z)|μ|2φ, with boundary conditions as follows, 14q=q0 at z=z0 for all (n,m),φq=φanalytic-Kz∂φanalytic/∂z=A+BzT-KzB15 at z=zT for (n,m)=(0,0) andφq=φanalytic-Kz∂φanalytic/∂z=Ce-σzTKzσCe-σzT16 at z=zT for (n,m)≠(0,0). Let us consider both cases for (n,m) separately. The boundary conditions depend on free parameters A,B,C. Hence, both the ODE and the boundary conditions may be simplified.

For (n,m)=(0,0), ∂q/∂z=0 and so the flux q=q0 becomes constant, and the problem can be recast as an initial value problem (IVP), 17∂φ∂z=-q0Kz(z),18φ=φ0 at z=z0 where φ0 is a new free parameter replacing the role of A and denotes the mean concentration at the surface.

For (n,m)≠(0,0), we obtain the following simplification removing the dependency on parameters B and C, 19∂φ∂z=-qKz(z),∂q∂z=-iμ⋅uh(z)-Kh(z)|μ|2φ, with boundaries 20q=q0 at z=z0,-Kzσφ+q=0 at z=zT. Note that the upper boundary condition is converted into a Robin boundary condition.

This boundary value problem (BVP) may be solved using the linear shooting method . The main idea of the method is to reduce the solution of the BVP to solving two IVPs with arbitrary but linearly independent initial values and reconstruct the BVP solution by a linear combination of the two IVP solutions, allowing for the utilization of standard numerical IVP solvers.

Let (φ1,q1)T be the solution of the initial value problem given by the system of ordinary differential equations (ODEs) Eq. () and the initial condition (1,0)T at z=z0. Similarly, let (φ2,q2)T be the solution of the initial value problem with initial condition (0,q0)T at z=z0. The solution to the original boundary value problem at the measurement (receptor) height zM<zT, given by Eqs. () and (), is a linear combination of the two solutions of the initial value problems, 21φ(zM)q(zM)=α⋅φ1(zM)q1(zM)+1⋅φ2(zM)q2(zM),22α=Kz(zT)σ(zT)φ2(zT)-q2(zT)q1(zT)-Kz(zT)σ(zT)φ1(zT). Notice that the initial values were chosen–without loss of generality–to yield compact expressions for the coefficients of the linear combination, which are computed by accounting for the boundary values at zT.

As the ODE in Eq. () is linear, the IVP is most effectively solved by the exponential integrator method , which provides exact integration for the analytic case, i.e., when the coefficients are constant. The derivation of the exponential integrator can be found in Appendix  together with a faster third-order approximation. Details on the vertical discretization utilizing stretched coordinates can be found in Appendix .

In certain applications, it might be advantageous to solve a slightly altered version of the original problem Eq. (). Equations () and () are written as follows, 23∂GΦ∂z=-GQKz(z),24∂GQ∂z=Kh(z)∇h2GΦ-uh(z)⋅∇hGΦ, with boundary condition 25-Kz∂GΦ∂z=δ(x)δ(y) at z=z0. Here, the surface flux source term was substituted with the delta distribution, which essentially represents a unit point source of infinitesimal diameter. The vector consisting of the elements GΦ and GQ is the Green's function of atmospheric dispersion (Finnigan, 2004), and the numerical solution of Eqs. (–) follows similarly from Sect. .

Eventually, the solution of the original problem stated in Eqs. () and () is given by the convolution of the Green's function with the actual surface flux source term Q0, which may be written as 26Φ(xh,z)=1LxLy∫0Lx∫0LyQ0(ξh)GΦ(xh-ξh,z)d2ξh and similarly, 27Q(xh,z)=1LxLy∫0Lx∫0LyQ0(ξh)GQ(xh-ξh,z)d2ξh. Therefore, in applications where several flux source terms are present, e.g., multitracer approaches, a Green's function needs to be computed only once for a given meteorological condition. The concentration and flux fields are then computed by the convolutions Eqs. () and (), which become simple sums when discretized. In summary, the approach with Green's function may be computationally much more efficient.

Notice that there is a strong connection between the Green's function and the footprint F : the footprint is the reflection of the Green's function shifted to the measurement point. In terms of the Green's function, the concentration and flux footprint may be written as, 28FΦ(xh,M,zM;xh)=GΦ(xh,M-xh,zM),29FQ(xh,M,zM;xh)=GQ(xh,M-xh,zM), respectively.

In conclusion, BLDFM constitutes a dispersion model and a footprint model at the same time.

We apply Monin-Obukhov's Similarity Theory (MOST) to obtain the profiles of wind uh as well as eddy diffusivities Kh and Kz taking atmospheric stability into account. Under MOST, the mean horizontal wind speed can be expressed as, 30uh(z)=u∗κln⁡zz0+ψmzL, and the eddy diffusivities, assuming isotropic diffusion, are given by 31Kh(z)=Kz(z)=κu∗zϕc(z/L). The variables u∗, z0 and L denote the friction velocity, roughness length and Obukhov length, respectively, with L providing a measure of boundary-layer stability. These quantities are standard diagnostic variables derived from eddy covariance measurements. The parameter κ=0.4 denotes the von Kármán constant. Atmospheric stability enters the equations by the universal functions ψm and ϕc which are specified by the Businger–Dyer relationships as 32ψm=5z/L for L>0,-2ln⁡1+ζ2-ln⁡1+ζ22+2arctan⁡(ζ)-π2 for L<0, with ζ=(1-16z/L)1/4 and 33ϕc=1+5z/L for L>0,(1-16z/L)-1/2 for L<0. Since BLDFM is a numerical solver, alternative closure models can be implemented with ease. As a demonstration of this modularity, we provide a one-and-a-half-order closure based on the Schumann–Lilly scheme and compare it with MOST in Sect. . Even higher-order (e.g. second-order) closures, as well as anisotropic eddy-diffusivity parametrizations, can be added in the same modular fashion and are left for future work.

As shown in Eqs. () and (), the steady-state advection-diffusion equation admits an analytical solution if its coefficients are constant. This fact provides a practical test case to assess the performance of the numerical method presented in the previous section. We stress that this analytical test case, together with the convergence study in Sect. , constitutes a verification of the numerical solver, i.e., confirming that the code correctly solves the governing equations under idealized conditions, rather than a validation of the physical footprint model under realistic atmospheric conditions, which we defer to future work (see Sect. ).

Figure  shows results from a comparison of the numerical solution for a dispersion experiment with the analytical solution when u,v,Kh and Kz are set constant. The top two plots show the plume of the scalar Φ and its flux at zM=10m caused by a unit point source at the surface marked by a red star. The bottom two plots show the associated relative differences to the analytical solution as 34ΔrelΦ=Φnumerical-Φanalyticmax⁡(Φanalytic). The wind in the test simulation is set to uh=(4.0,1.0)Tms-1 and eddy diffusivity Kh=Kz=1.6ms-2. These values are chosen to depict typical meteorological conditions in the planetary boundary layer. 512 Fourier modes and 256 vertical grid points are used for the numerical integration with the third-order method as described in Sect.  and Appendix , which might be slightly excessive for usual applications but still is sufficiently fast on a modern desktop computer. Our computer runs an 11th generation Intel^®Core™ i7 processor at 2.50 GHz and has 16 GiB RAM installed. BLDFM was implemented and compiled with Python 3.13.2. On a single core, the (unparallelized) simulation took 9 s.

The results are as expected and a typical plume is generated cf.. The comparison with the analytical solution reveals a remarkably good agreement: the maximum relative difference is less than 1 ‰. In conclusion, the numerical integrator of BLDFM demonstrates robust performance in the designed test case scenario, effectively solving the problem with high accuracy and efficiency.

We performed an error convergence study to verify the numerical PDE solver of BLDFM and test its scalability.

Two different tests were executed. In the ANALY experiment, the difference between the numerical and the analytical solution with constant profiles of the previous Sect.  was computed with increasing resolution. As the analytical plume requires constant wind and eddy diffusivity profiles, the vertical integration by the exponential integrator method is, in fact, exact and hardly challenged in the ANALY experiment. Therefore, the HI-RES experiment utilizes a high-resolution numerical solution with profiles according to MOST (cf. Sect. ) as the reference solution. The error between the numerical solution and the reference solution was computed for various resolutions.

Vertical and horizontal resolution were varied simultaneously. The results of the ANALY experiment are shown in Fig. . It can be observed that the error decays exponentially with increasing resolution or decreasing effective grid size, h=δxδyδz3, respectively, which is typical for the Fourier method and to be expected. We quantified the error convergence by fitting the exponential curve ∝exp⁡(-r/h) to get the exponential error convergence rate r. For the ANALY experiment, we find r=41m indicating extremely rapid error decay. Indeed, going to even higher resolutions (not shown here), we quickly reached the limit of machine accuracy. Since we use a third-order Taylor expansion of the exponential integrator method in the vertical integration, a polynomial (third order) or mixed error convergence is to be expected in the HI-RES experiment. However, as shown in Fig. , the exponential curve provides a good fit, although with a slightly reduced exponential error decay rate of r=35m such that mainly exponential error convergence seems to be at play dominating the error decay. For comparison, a third-degree monomial is additionally plotted in Figs.  and to highlight the rapid error convergence. It should also be noted that the offset in the HI-RES curve is marginally higher in comparison to ANALY. For most practical applications of BLDFM, we conclude favorable scalability such that relatively low resolutions suffice for standard cases such as footprint calculations, rendering BLDFM a fast and accurate solver.

To assess BLDFM's capabilities as a flux footprint model, we ran three different test cases for various stratification scenarios of the boundary layer and compared the results with the well-established and widely used footprint model of hereafter referred to as KM01. The KM01 model follows a diametrically opposite paradigm compared to BLDFM. In contrast to BLDFM's numerical approach, KM01 is based on an analytical closed-form solution of the steady-state advection-diffusion equation subject to two simplifications:

The slender plume assumption: turbulent diffusion in the streamwise direction is neglected.

This paper presents a novel atmospheric dispersion and footprint model called the Boundary Layer Dispersion and Footprint Model (BLDFM) for applications on the microscale in the atmospheric boundary layer for various turbulent regimes dependent on atmospheric stability. The model solves the three-dimensional steady-state advection-diffusion equation in Eulerian form numerically. The Fourier method was utilized to transform the transport problem into a family of second-order ordinary differential equations posing an eigenvalue problem. In combination with flux boundary conditions, the problem was converted into a boundary value problem, which can be efficiently solved with the linear shooting method. This numerical formulation allows for usage of the Fast Fourier Transform in combination with the Exponential Integrator Method, resulting in a computationally fast and robust algorithm.

Vertical profiles of mean wind and eddy diffusivity were computed by Monin-Obukhov Similarity Theory, taking the stability of the boundary layer into account. Beyond the first-order MOST closure, we also implemented and demonstrated a one-and-a-half-order closure (Sect. ), illustrating the modularity of the framework. Interfacing higher-order (e.g. second-order) closure schemes are left for future work. Notice that vertical wind and diffusivity profiles are represented directly on the grid with user-defined precision, which stands in stark contrast to (semi-)analytical footprint models where the profiles need to be fitted to auxiliary functions for which closed-form analytical expressions can be derived. The grid representation is also designed to accept measured or simulated profiles directly, e.g., from Large-Eddy Simulations, a capability we plan to validate and use in future work.

The numerical solver of BLDFM has been verified against a special analytical solution. Under typical atmospheric conditions and moderately high resolution, the relative difference between numerical and analytical solutions is less than 1 ‰. Numerical convergence tests reveal exponential error decay with substantially high decay rates, suggesting favorable scalability. Comparisons with the Kormann and Meixner footprint model (KM01) for neutral, very stable and very unstable conditions showed general agreement. However, discrepancies in the fetch of the footprints were identified. We associated those differences with KM01's neglect of turbulent mixing in the stream direction and the approximation of the vertical profiles with power laws. Those are necessary assumptions in analytical footprint models to obtain closed-form expressions. However, BLDFM takes the full three-dimensional turbulent mixing into account and uses the logarithmic profiles according to Monin-Obukhov similarity theory. In a future publication, it is planned to validate BLDFM against data from tracer release experiments.