A new simulation model for Hydrogen production is developed on the Aspen Plus platform. Designing, Analysis and Optimization of the Metal Chloride based cyclic process is done thereby calculating the energy, exergy and overall efficiency of the same using the simulation software. Kinetic and thermodynamic analysis of chemical reactions occurring in each equipment of the proposed model is done. ...

In this paper, we model the fluorination of graphene as a Blume-Emery-Griffiths model with nearest neighbor interactions on a two-dimensional hexagonal lattice. Using Monte Carlo simulation methods, the phase diagram is found to be quite rich, containing a variety of phases. Thermodynamic crumpling is thought to be critical for the stability of freestanding graphene at finite temperature. We ex...

Full-thermodynamic device simulation solves drift-diffusion (DD), energy balance, and lattice self-heating equations simultaneously and the solution time is extensive. An algorithm to reduce the solution time is presented. The method uses a single lattice temperature to describe the self-heating in the whole semiconductor device. It is shown that the solution time is reduced by 20% and little e...

A novel method for the calculation of the free energy difference between two states of a molecular system is presented. The method, an extension of thermodynamic integration, treats the coupling parameter k as a variable in an extended Hamiltonian formulation and propagates it with the physical coordinates. In the resulting generalized ensemble, the crossing of barriers in the physical space is...

We review a selection of methods for performing enhanced sampling in 1 molecular dynamics simulations. We consider methods based on collective variable biasing 2 and on tempering, and offer both historical and contemporary perspectives. In collective3 variable biasing, we first discuss methods stemming from thermodynamic integration that 4 use mean force biasing, including the adaptive biasing ...

We propose a discrete transition-based reweighting analysis method (dTRAM) for analyzing configuration-space-discretized simulation trajectories produced at different thermodynamic states (temperatures, Hamiltonians, etc.) dTRAM provides maximum-likelihood estimates of stationary quantities (probabilities, free energies, expectation values) at any thermodynamic state. In contrast to the weighte...

The diffusion path and diffusivity of oxygen in crystalline silicon are computed using an empirical interatomic potential which was recently developed [1] for modelling the interactions between oxygen and silicon atoms. The diffusion path is determined by constrained energy minimization, and the diffusivity is computed using jump rate theory. The calculated diffusivity D=0.025 exp(-2.43eV/k B T...

We describe a simple ansatz to approximate the low temperature behavior of proteins and peptides by a mean-field-like model which is analytically solvable. For a small peptide some thermodynamic quantities are calculated and compared with numerical results of an all-atoms simulation. Our approach can be used to determine the weights for a multicanonical simulation of the molecule under consider...

A new and promising development in the field of computer simulation of molecular systems is the so-called thermodynamic cycle integration technique, which combines well-known results from statistical thermodynamics with powerful computer simulation methods. The basic formulas, the development and the applications in the areas of drug design, protein engineering and conformational analysis of th...