absoulte and excess adsorption

[Junran Lu]

Dear  Professor David:
In the simulation of toluene adsorption on MFI-type zeolite,  the output-file shows, adsorption load is postive, and excess load is negative; in the simluation.input, we set the external temperature and pressure are 298K and 1e5Pa, respeactively;  which adsorption result is correct under 298K/1e5Pa tolulene adsorption simulation?

the detail amount of adsorption is following:

Component 0 [toluene]
-------------------------------------------------------------
    Block[ 0] 57.54390           [-]
    Block[ 1] 61.49325           [-]
    Block[ 2] 62.96655           [-]
    Block[ 3] 63.05500           [-]
    Block[ 4] 64.06460           [-]
    ------------------------------------------------------------------------------
    Average                                     61.8246600000 +/-       4.5842966097 [-]
    Average loading absolute [molecules/unit cell]        7.7280825000 +/-       0.5730370762 [-]
    Average loading absolute [mol/kg framework]          1.3397983817 +/-       0.0993460082 [-]
    Average loading absolute [milligram/gram framework]        123.4325701655 +/-       9.1525212259 [-]
    Average loading absolute [cm^3 (STP)/gr framework]         30.0302084340 +/-       2.2267390183 [-]
    Average loading absolute [cm^3 (STP)/cm^3 framework]         54.7548092722 +/-       4.0600673988 [-]

    Block[ 0] 57.54390           [-]
    Block[ 1] 61.49325           [-]
    Block[ 2] 62.96655           [-]
    Block[ 3] 63.05500           [-]
    Block[ 4] 64.06460           [-]
    ------------------------------------------------------------------------------
    Average                                    -24.1753400000 +/-       4.5842966097 [-]
    Average loading excess [molecules/unit cell]       -3.0219175000 +/-       0.5730370762 [-]
    Average loading excess [mol/kg framework]         -0.5239022974 +/-       0.0993460082 [-]
    Average loading excess [milligram/gram framework]        -48.2659241607 +/-       9.1525212259 [-]
    Average loading excess [cm^3 (STP)/gr framework]        -11.7427333877 +/-       2.2267390183 [-]
    Average loading excess [cm^3 (STP)/cm^3 framework]        -21.4108113298 +/-       4.0600673988 [-]


while during the simluation, the toluene molecule is defined as a rigid molecule(as following):
# critical constants: Temperature [T], Pressure [Pa], and Acentric factor [-]
591.75
4126257.975
0.264
# Number Of Atoms
7
# Number Of Groups
1
# Alkane-group
7
rigid
0 CH3  0.0       1.54    0.0
1 C_arc    0.0       0.0     0.0
2 CH_arc   1.2124   -0.7     0.0
3 CH_arc   1.2124   -2.1     0.0
4 CH_arc   0.0      -2.8     0.0
5 CH_arc   -1.2124  -2.1     0.0
6 CH_arc  -1.2124   -0.7     0.0
# Chiral centers Bond  BondDipoles Bend  UrayBradley InvBend  Torsion Imp. Torsion Bond/Bond Stretch/Bend Bend/Bend Stretch/Torsion Bend/Torsion IntraVDW IntraCoulomb
               0    7            0    0            0       0        0            0         0            0         0               0            0        0            0
# Bond stretch: atom n1-n2, type, parameters
0 1 RIGID_BOND
1 2 RIGID_BOND
3 4 RIGID_BOND
2 3 RIGID_BOND
4 5 RIGID_BOND
5 6 RIGID_BOND
6 1 RIGID_BOND
# Number of config moves
0