.. _doc.meteor.datafil: Data Files specific for MET&OR module ------------------------------------- * Some parameters are definied in a :ref:`doc_paraconta` * Each contaminant, or each species of one contaminant, can be defined in :ref:`doc_variabledat`. * Or, one contaminant is declared in :ref:`doc_variabledat` as "**CONTA**" and its specifications, different specis and reactions for each one, are given in an other file, specific of this contaminant. (:ref:`doc_contabiblio`) * Definitions of all reactions are given in :ref:`doc_reactiondat`. .. _doc_paraconta: Namelist File : **paraconta.txt** ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ :: +--------------+-------------------+--------------------------------------------------------------------------------------+ | namelist | variable | | +--------------+-------------------+--------------------------------------------------------------------------------------+ | namconta | filereaction | filename for data concerning biochemical reactions | | | minpt_mes_re5 | min of SM (g/L) below which dissolved/particulate (D/P) partition is not calculated | | | minpt_conta | min of exchangeable contaminant concentration below which no D/P partition | | | fileconta1 | filename describing characteristics of the first simulated contaminant | | | fileconta2 | | | | fileconta3 | others filename if several contaminants are simulated (max=5) | | | fileconta4 | needed if substance type "CONTA" is choose in variable.dat | | | fileconta5 | | | | l_sorfluxreac | not used currently | | | thick_volat | layer thickness over which volatilization is possible | | | massmol_h2o | molecular weight of H20 | | | massmol_co2 | molecular weight of CO2 | | | massmol_o2 | molecular weight of O2 | | | cf_difwat_co2 | Diffusivity in water for CO2 | | | cf_difwat_o2 | Diffusivity in water for O2 | | | cf_difair_h2o | Diffusivity of H2O à 25°C | | | cst_gas_univ | universal constant of gaz R(Pa m3/mole °K) | | namspecies | ... | not used currently | +--------------+-------------------+--------------------------------------------------------------------------------------+ .. _doc_reactiondat: MET&OR Data File : **reaction.dat** ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ See informations of :ref:`doc.meteor.reactions` * After the description of the file (until the line of stars), giving the parameters of each reaction. * Each reaction is separated from the previous one by a line of "=". * Examples of parameters for each type of reaction are given below . :: BEGINNING OF THE FILE DESCRIPTION data file to define biochemical reactions (D_Key_contaminant) first define all reactions of type REAC1 (1), then GENERIC (2), then REVERSE (3) then VOLATIL (4), then PAR_EQ (5), REAC_1 : simple constant cinetic of order 1 (exemple :degradation : dC/dt=aµC) only one reactive variable 11 lines per reaction of type 1 (see modele in modele_reaction_REAC1.dat) GENERIC : cinetic with limiting functions and possibility of exponent for concentratins one or several reactive variable 13 lines per reaction of type 2 + 1 line of comments + 3 lines per reactive variable + 1 line of comments + 3 lines per limiting functions of type 1 and 2 + 2 lines per limiting functions of type 3 (see modele in modele_reaction_GEN.dat) REVERSIBLE : simple (order 1) reversible reaction between 2 variables 13 lines per reaction of type 3 (see modele in modele_reaction_REVERS.dat) VOLATIL : reaction of volatilization from water (dissolved variable) to air 9 lines per reaction of type 4 (see modele in modele_reaction_VOL.dat) PARTAGE_EQ : distribution at equilibrium (exemple : dissolved/particulate) 17 lines per reaction of type 5 + 1 line of comments + 8 lines per reactive variable (in addition of the free dissolved) (see modele in modele_reaction_PART.dat) END OF FILE DESCRIPTION ***************************************************************************** degradation_cdp !| name of the reaction REAC_1 !| reaction type .true. !| integration of dc in advection equation (false : time splitting) cdp !| active variable name 0.005 !| maxi cinetic at reference temperature (in second-1) -1. !| stochio coeff. with sign of the reaction (+ if source, - if consumer) .true. !| temperature dependence 1 !| type of arrhenius law (0 : teta : 1 : exponential) 1 !| teta (=1 if law type 1) 20. !| reference temperature 15 !| xeta if law type 0 (xeta=1 or 10) or sigma (if law type 1) ======================================================================= test gen !| reaction name GENERIC !| reaction type .true. !| integration of dc in advection equation (false : time splitting) 2 !| number of variable affected by this reaction (reactive variable) 6.e-7 !| maxi cinetic at reference temperature (in second-1) .true. !| constant cinetic (if false, one must program the variation) .true. !| constant stochio coefs (if false, one must program the variation) 1 !| number de limiting functions .true. !| temperature dependence 1 !| type of arrhenius law (0 : teta : 1 : exponential) 1 !| teta (=1 if law type 1) 20. !| reference temperature 15 !| xeta if law type 0 (xeta=1 or 10) or sigma (if law type 1) == reactives variables below (3 lines per each) cdl !| first reactive variable name -1. !| stochio coeff. with sign of the reaction (+ if source, - if consumer) 1 !| concentration exponent in the reaction cdp1 !| second reactive variable name +1. !| stochio coeff. with sign of the reaction (+ if source, - if consumer) 0 !| concentration exponent in the reaction == limiting functions below (3 lines for types 1 and 2, 2 lines for type 3) 1 !| type of first limiting function 0.5 !| half saturation constant or half inhibition constant MES1 !| limiting variable name ======================================================================= desorption !| reaction name REVERSIBLE !| reaction type .false. !| integration of dc in advection equation (false : time splitting) 0.5 !| rate constant at reference temperature (in day-1) 20. !| concentration at equilibrium for the firt active variable (masse/masse) .false. !| temperature dependence 1 !| type of arrhenius law (0 : teta : 1 : exponential) 1 !| teta (=1 if law type 1) 20. !| reference temperature 1 !| xeta if law type 0 (xeta=1 or 10) or sigma (if law type 1) == name of reactives variables below (1 lines per each) cdp2 !| first reactive variable name cdp1 !| second reactive variable name ======================================================================= test_part !| reaction name PARTAG_EQ !| reaction type .false. !| always false because always time splitting processing 3 !| number of variable affected by this reaction .false. !| temperature dependence 1 !| type of arrhenius law (0 : teta : 1 : exponential) 1 !| teta (=1 if law type 1) 20. !| reference temperature 15 !| xeta if law type 0 (xeta=1 or 10) or sigma (if law type 1) false !| PCE effect 0.,0. !| coefficents a1 and a2 for PCE effect false !| SALTING OUT effect 0.,0. !| limit salinity and coefficient b for SALTING OUT effect false !| Ln(Kd)=f(ln(salinity+1)) issued from MOCO or from Turner 5,2. !| parameters for the law f(ln(salinity+1)) : ndeg, KD0, (see above) -0.07345,0.7601,-2.99,5.5264,-6.160,5.475 !| parameters for the law f(ln(salinity+1)) : x(i)i=1,ndeg (see above) cdl !| name of the free dissolved variable == reactives variables below (4 lines per each) cdp1 !| name of reactive variable in equilibrium with free dissolved variable MES1 !| corresponding substrate associated with this reactive variable (SMtot if total SM) true !| partition coef in L/G , false in log10(mL/G) 50 !| partition Coef related with the substrate cdd !| name of reactive variable in equilibrium with free dissolved variable MOD !| corresponding substrate associated with this reactive variable (SMtot if total SM) true !| partition coef in L/G , false in log10(mL/G) 100. !| partition Coef related with the substrate ======================================================================= volatilisation !| name of the reaction VOLATIL !| reaction type .true . !| integration of dc in advection equation (false : time splitting) cdl !| active variable name 112.41 !| molecular mass (g) ', 0. !| Schmidt number in water 0. !| Diffusivity in air 0. !| Henry constant (Pa.m3/mol) (used if different of 0) 0.3 !| or adimensional Henry constant (used if dimensional Henry constant =0) 0. !| facteur B dans la relation Staudinger f(T) (correction de henry) 0.3 !| Constante de salting out (L/mol) Setschenow (correction de henry) true !|KLdif(O2) : true pour formule de Churchill ou false pour formule de O Connor true !|KLsal(O2) : true pour prise en compte de l effet salinite -formule de Wen 1 !|KLvent(CO2) : 1 si formule de Schwartzenbach; 2 si Wanninkhof: 3 si Nightingale true !|KLcor : true pour correction transfert liquide par masse molaire ou false par nbre de Schmidt -0.5 !|xnl : exposant terme correctif transfert liquide (-0.5 a -1) false !|Kgcor : true pour correction transfert gazeux par diffusivité ou false par masse molaire -0.5 !|xng : exposant terme correctif transfert gazeux (0.5 à 1 si diffusivite; -0.5 si massmolaire) ======================================================================= .. _doc_contabiblio: MET&OR Data File : library of contaminant ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ :: DEBUT DESCRIPTIF DU FICHIER Bibliotheque des donnees pour chaque contaminant Ici Cadmium exemple mais avec données fictives FIN DESCRIPTIF DU FICHIER *************************************************** Cd !|name of the contaminant microg/m3 !| unit used for this contaminant (/m3)',' 112.41 !|molecular mass (g) ', 0. !|Schmidt number in water 0. !|molecular diffusion in water 0. !|Diffusivity in air 0.3 !|Henry constant (Pa.m3/mol) 0. !|or adimensional Henry constant 9.e-3 0. !|facteur B dans la relation Staudinger f(T) (correction de henry) 0.3 !|Constante de salting out (L/mol) Setschenow (correction de henry) 2 !|nombre d especes dissoutes (avec espece libre) 1 !|nombre d especes particulaires - sorption a l equilibre 1 !|nombre d especes particulaires - sorption non equilibre 1 !|nombre d especes particulaires SANS sorption/desorption variation du processus de partage dissous/particulaire avec la température, la salinite et/ou les MES .false. !| influence temperature (loi d arrhenius) (.false. : pas d'influence) 1 !| type de la loi d arrhenius (1 : loi teta : 2 : loi exponentionnelle) 1 !| teta (=1 si loi 2) 20. !| temperature de reference pour loi d arrhenius 1 !| xeta (loi 1 xeta=1 ou 10) ou sigma (loi 2) false !| effect PCE 0.,0. !| coefficents x1 and x2 for effect PCE false !| effect SALTING OUT 0.,0. !| limit salinity and coefficient x2 for effect SALTING OUT false !| SALTING OUT effect 0.,0. !| limit salinity and coefficient b for SALTING OUT effect infos sur la premiere espece DISSOUTE (la diss libre) Cdd_l !|nom de l espece dissoute libre 0. !|HYDOLYSE cinetique (/day) 0. !|PHOTOLYSE cinetique (/day) 0.0 !|BIODEGRADATION cinetique (/day) infos sur les autres DISSOUTEs si il y en a (7 lignes par espece) Cdd !|nom de l espece dissoute du contaminant MOD !|nom du substrat dissous lié au contaminant true !|partition coef in L/G , false in log10(mL/G) 100. !|Log10 du Coef de partage vis à vis de ce substrat ' 0. !|HYDOLYSE cinetique (/day) 0. !|PHOTOLYSE cinetique (/day) 0. !|BIODEGRADATION cinetique (/day) infos sur chaque espece PARTICULAIRE a l EQUILIBRE (12 lignes/espece + 4/domaine non linéaire ) Cdp !|nom de l espece du contaminant MES1 !|nom du substrat lié au contaminant .,.,.,. !|fraction aux limites Nord, Est, Sud et Ouest 0. !|fraction dans le flux atmosphérique 0. !|fraction /conc totale du contaminant dans l'eau de pluie true !|partition coef in L/G , false in log10(mL/G) 50. !|Log10 du Coef de partage vis à vis de ce substrat ' 1 !|nombre de domaine NON LINEAIRE 4 lignes PAR DOMAINE NON lineaire POUR LES DEFINIR SI BESOIN 0.1 !|fraction de domaine non lineaire false !|true si Kf ou Kl exprime en LOG , false sinon (l/g) 0.2309 !| paramètre Kl ou Kf ,0.0175 0.737 !|Qmax si Langmuir ou n si Freunlich ',38.95 0. !|HYDOLYSE cinetique (/day) 0. !|PHOTOLYSE cinetique (/day) 0. !|BIODEGRADATION cinetique (/day) infos sur chaque espece PARTICULAIRE LINEAIRE traitee en CINETIQUE (9 lignes/espece ) Cdpcin !|nom de l espece particulaire du contaminant Cdp !|nom de l espece associée a l equilibre 0.5 !|fraction initiale /conc totale du contaminant .,.,.,. !|fraction aux limites Nord, Est, Sud et Ouest 0. !|fraction dans le flux atmosphérique 0. !|fraction /conc totale du contaminant dans l'eau de pluie 0.5 !|Constante de vitesse (/jour) 20. !|concentration a l'equilibre de l'espece (en masse/kg de particules liées) .true. !| integration in advection equation (false : time splitting) infos sur chaque espece PARTICULAIRE NON ECHANGEABLE (10 lignes/espece ) CdpNE !|nom de l espece particulaire du contaminant MES1 !|nom de la variable particulaire constitutive associee 0.5 !|fraction initiale /conc totale du contaminant dans l'eau .,.,.,. !|fraction aux limites Nord, Est, Sud et Ouest 0. !|fraction dans le flux atmosphérique 0. !|fraction /conc totale du contaminant dans l'eau de pluie true !|partition coef in L/G , false in log10(mL/G) 0. !|HYDOLYSE cinetique (/day) 0. !|PHOTOLYSE cinetique (/day) 0. !|BIODEGRADATION cinetique (/day) data for VOLATILIZATION process (8 lines) true !| prise en compte de la volatilisation (false si non :les donnees des lignes suivantes ne seront pas utilisees) true !|KLdif(O2) : true pour formule de Churchill ou false pour formule de O Connor true !|KLsal(O2) : true pour prise en compte de l effet salinite -formule de Wen 1 !|KLvent(CO2) : 1 si formule de Schwartzenbach; 2 si Wanninkhof: 3 si Nightingale true !|KLcor : true pour correction transfert liquide par masse molaire ou false par nbre de Schmidt -0.5 !|nL : exposant terme correctif transfert liquide (-0.5 a -1) false !|Kgcor : true pour correction transfert gazeux par diffusivité ou false par masse molaire -0.5 !|nL : exposant terme correctif transfert gazeux (0.5 à 1 si diffusivite; -0.5 si massmolaire) data for additional reactions type GENERIC between contaminant's species 0 !|number of additional reactions migration !|nom de la reaction .true. !|traitement dans l equation de transport, sinon false : traitement après 2 !|nombre de variables affectees par cette reaction ( variables reactives) 0.1 !| cinetique maximum a la temperature de reference (en jour-1) .true. !| cinetique constante (.true) sinon il faudra programmer la variation .true. !| coefs stochios constant (.true) sinon il faudra programmer la variation 1 !| nombre de fonctions limitantes pour cette reaction .false. !| influence temperature (loi d arrhenius) (.false. : pas d'influence) 1 !| type de la loi d arrhenius (1 : loi teta : 2 : loi exponentionnelle) 1 !| teta (=1 si loi 2) 20. !| temperature de reference pour loi d arrhenius 1 !| xeta (loi 1 xeta=1 ou 10) ou sigma (loi 2) == variables reactives (3 lignes pour chacune - les unes apres les autres) CdpNE !| nom de la premiere espece reactive -1. !| coeff. stochiometrique et signe (+ si source, - si puits=consommation) 1 !| exposant de la concentration dans la reaction Cdd !| nom de la deuxieme espece reactive +1. !| coeff. stochiometrique et signe (+ si source, - si puits=consommation) 0 !| exposant de la concentration dans la reaction == fonctions limitantes (3 lignes pour type1 et 2, 2 lignes pour type 3 - les unes apres les autres) 1 !| type of first limiting function 0.5 !| half saturation constant or half inhibition constant MES1 !| limiting variable name