In contrast, with PUFF simulations, the same type of constant-momentum simulation can be used to identify both folding intermediates and critical unfolding forces.
In a constant-momentum simulation at a slightly higher target velocity of Vtarget = 0.8 Å/ps, the protein is trapped in an unfolding intermediate at an extension of 10 Å (red in Figure 3A).
At a constant-momentum simulation with Vtarget = 1.4 Å, the protein unfolds at the same rate as the target velocity after ∼170 ps (green in Figure 3A), but at earlier times there is a region where the protein is only slowly unfolding (marked by D, E and F in Figure 3A).
Then, a consistent scheme is employed for transporting mass and momentum, allowing for simulations of three-phase flows of large density ratios.
The proposed method is highly precise in determining porosity and momentum transfer, thus improving simulation accuracy.
Two important problems in two-phase flow simulations are identified dependence of the simulation on momentum discretization scheme and on the gradient calculation scheme.
In general, quantitative comparison with the experimental data has revealed that, by applying proper models of inter-phase momentum transfer, and performing simulations based on the two-fluid model, satisfactory predictions of mean flow quantities can be obtained for this application away from the injector.
The important parameters of these simulations are momentum ratio, dimensionless distance and velocity ratio.
In addition to satisfying the differential mass, momentum, and energy balances, simulations of chemically/biochemically reacting systems must satisfy the entropy inequality (the second law of thermodynamics).
We observe that none of them are symmetric, in the sense that the positive and negative errors have identical distributions, except for the angular momentum in the Leapfrog simulations.
Second, we develop a set of meshfree void growth algorithms that is tailored to represent kinematics of void nucleation, growth and coalescence, and these algorithms retain the conservation of mass, momentum, and energy during simulations of ductile spall fracture.
