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              : 
      28              : namespace neml2
      29              : {
      30              : register_NEML2_object(ContractingGeometry);
      31              : OptionSet
      32            2 : ContractingGeometry::expected_options()
      33              : {
      34            2 :   OptionSet options = ReactionMechanism::expected_options();
      35            2 :   options.doc() =
      36              :       "The contracting geometry model, often encountered in non-isothermal decomposition or "
      37              :       "solid-gas reactions, takes the form of \\f$ f = k(1-a)^n \\f$, where \\f$ k \\f$ is the "
      38              :       "reaction coefficient (often temperature-dependent), \\f$ n \\f$ is the reaction order, and "
      39            2 :       "\\f$ a \\f$ is the degree of conversion.";
      40              : 
      41            4 :   options.set_parameter<TensorName<Scalar>>("reaction_coef");
      42            4 :   options.set("reaction_coef").doc() = "Reaction coefficient, k";
      43              : 
      44            4 :   options.set_parameter<TensorName<Scalar>>("reaction_order");
      45            2 :   options.set("reaction_order").doc() = "Reaction order, n";
      46              : 
      47            2 :   return options;
      48            0 : }
      49              : 
      50            1 : ContractingGeometry::ContractingGeometry(const OptionSet & options)
      51              :   : ReactionMechanism(options),
      52            3 :     _k(declare_parameter<Scalar>("k", "reaction_coef", /*allow_nonlinear=*/true)),
      53            5 :     _n(declare_parameter<Scalar>("n", "reaction_order"))
      54              : {
      55            1 : }
      56              : 
      57              : void
      58            2 : ContractingGeometry::set_value(bool out, bool dout_din, bool /*d2out_din2*/)
      59              : {
      60            2 :   if (out)
      61            1 :     _f = _k * pow(1.0 - _a, _n);
      62              : 
      63            2 :   if (dout_din)
      64              :   {
      65            1 :     if (_a.is_dependent())
      66            1 :       _f.d(_a) = -1.0 * _k * _n * pow(1.0 - _a, _n - 1);
      67              : 
      68            3 :     if (const auto * const k = nl_param("k"))
      69            0 :       _f.d(*k) = pow(1.0 - _a, _n);
      70              :   }
      71            2 : }
      72              : }