In computational chemistry, Monte Carlo MC simulations are used to study the behavior of chemical systems by generating random configurations and calculating their properties. For the gas-phase reaction between methane CH4 and oxygen O2 , the reaction can be represented as:CH4 + 2 O2 CO2 + 2 H2OTemperature plays a crucial role in determining the reaction rate and product distribution of this reaction. To understand the effect of temperature on the reaction using Monte Carlo simulations, we can follow these steps:1. Set up the initial conditions: Define the initial concentrations of CH4 and O2, as well as the temperature of the system.2. Generate random configurations: Use the MC method to generate random configurations of the reacting molecules. This involves randomly selecting a molecule and changing its position or orientation, then calculating the energy of the new configuration.3. Calculate the reaction rate constants: The reaction rate constants depend on the temperature of the system. They can be calculated using the Arrhenius equation:k T = A * exp -Ea / R * T where k T is the rate constant at temperature T, A is the pre-exponential factor, Ea is the activation energy, R is the gas constant, and T is the temperature.4. Determine the probability of reaction: For each configuration, calculate the probability of the reaction occurring based on the reaction rate constants and the concentrations of the reactants. This can be done using the Metropolis-Hastings algorithm, which compares the energy of the new configuration to the energy of the old configuration and accepts or rejects the new configuration based on the calculated probability.5. Update the concentrations: If the reaction occurs, update the concentrations of the reactants and products accordingly.6. Repeat the process: Continue generating random configurations and updating the concentrations until the system reaches equilibrium or a specified number of iterations have been completed.7. Analyze the results: Calculate the average reaction rate and product distribution over the course of the simulation. This can be done by tracking the concentrations of the reactants and products at each step and averaging them over the entire simulation.By performing these steps at different temperatures, we can observe how the reaction rate and product distribution change with temperature. Generally, as the temperature increases, the reaction rate will also increase due to the higher kinetic energy of the molecules, leading to more frequent and effective collisions. Additionally, the product distribution may shift towards the formation of more stable products at higher temperatures, as these reactions become more thermodynamically favorable.