Line data    Source code

       1              : // Copyright 2024, UChicago Argonne, LLC
       2              : // All Rights Reserved
       3              : // Software Name: NEML2 -- the New Engineering material Model Library, version 2
       4              : // By: Argonne National Laboratory
       5              : // OPEN SOURCE LICENSE (MIT)
       6              : //
       7              : // Permission is hereby granted, free of charge, to any person obtaining a copy
       8              : // of this software and associated documentation files (the "Software"), to deal
       9              : // in the Software without restriction, including without limitation the rights
      10              : // to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
      11              : // copies of the Software, and to permit persons to whom the Software is
      12              : // furnished to do so, subject to the following conditions:
      13              : //
      14              : // The above copyright notice and this permission notice shall be included in
      15              : // all copies or substantial portions of the Software.
      16              : //
      17              : // THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
      18              : // IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
      19              : // FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
      20              : // AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
      21              : // LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
      22              : // OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN
      23              : // THE SOFTWARE.
      24              : 
      25              : #include "neml2/models/chemical_reactions/ContractingGeometry.h"
      26              : #include "neml2/tensors/functions/pow.h"
      27              : #include "neml2/tensors/functions/clamp.h"
      28              : 
      29              : namespace neml2
      30              : {
      31              : register_NEML2_object(ContractingGeometry);
      32              : OptionSet
      33            2 : ContractingGeometry::expected_options()
      34              : {
      35            2 :   OptionSet options = ReactionMechanism::expected_options();
      36            2 :   options.doc() =
      37              :       "The contracting geometry model, often encountered in non-isothermal decomposition or "
      38              :       "solid-gas reactions, takes the form of \\f$ f = k(1-a)^n \\f$, where \\f$ k \\f$ is the "
      39              :       "reaction coefficient (often temperature-dependent), \\f$ n \\f$ is the reaction order, and "
      40            2 :       "\\f$ a \\f$ is the degree of conversion.";
      41              : 
      42            4 :   options.set_parameter<TensorName<Scalar>>("reaction_coef");
      43            4 :   options.set("reaction_coef").doc() = "Reaction coefficient, k";
      44              : 
      45            4 :   options.set_parameter<TensorName<Scalar>>("reaction_order");
      46            2 :   options.set("reaction_order").doc() = "Reaction order, n";
      47              : 
      48            2 :   return options;
      49            0 : }
      50              : 
      51            1 : ContractingGeometry::ContractingGeometry(const OptionSet & options)
      52              :   : ReactionMechanism(options),
      53            3 :     _k(declare_parameter<Scalar>("k", "reaction_coef", /*allow_nonlinear=*/true)),
      54            5 :     _n(declare_parameter<Scalar>("n", "reaction_order"))
      55              : {
      56            1 : }
      57              : 
      58              : void
      59            2 : ContractingGeometry::set_value(bool out, bool dout_din, bool /*d2out_din2*/)
      60              : {
      61            2 :   const auto eps = machine_precision(_a.scalar_type()).toDouble();
      62            2 :   const auto aclamp = clamp(1.0 - _a, 0.0 + eps, 1.0 - eps);
      63              : 
      64            2 :   if (out)
      65            1 :     _f = _k * pow(aclamp, _n);
      66              : 
      67            2 :   if (dout_din)
      68              :   {
      69            1 :     if (_a.is_dependent())
      70            1 :       _f.d(_a) = -1.0 * _k * _n * pow(aclamp, _n - 1);
      71              : 
      72            3 :     if (const auto * const k = nl_param("k"))
      73            0 :       _f.d(*k) = pow(aclamp, _n);
      74              :   }
      75            2 : }
      76              : }