Abstract—This study presents a simple inverse heat transfer procedure for predicting the wall erosion and the time-varying thickness of the protective bank that covers the inside surface of the refractory brick wall of a melting furnace. The direct problem is solved by using the Finite-Volume model. The melting/solidification process is modeled using the enthalpy method. The inverse procedure r...

A method for extracting the parameters describing the process of grain growth from calorimetric data is presented. Both isothermal and scanning experiments are considered. It is demonstrated that the Kissinger method used for determining the activation enthalpy of a nucleation-and-growth process can be used for a grain growth process as well. Characteristic differences between the signals, both...

Kinetic and thermodynamic studies were made on the effect of caffeine on the activity of adenosine deaminase in 50 mM sodium phosphate buffer, pH 7.5, using UV spectrophotometry and isothermal titration calorimetry (ITC). An uncompetitive inhibition was observed for caffeine. A graphical fitting method was used for determination of binding constant and enthalpy of inhibitor binding by using iso...

Thermodynamic analysis provides access to the determinants of binding affinity, enthalpy and entropy. In fragment-based drug discovery (FBDD), thermodynamic analysis provides a powerful tool to discriminate fragments based on their potential for successful optimization. The thermodynamic data generated by FBDD studies can in turn be used to better understand the forces that drive biomolecular i...

An evident inequality between the enthalpy of crystallization of amorphous selenium, DHx , and the enthalpy difference between the undercooled liquid and the conventional polycrystalline selenium, DHl→c, was observed, which is inconsistent with the widely accepted idea that the two enthalpies should be equal. The inequality between the two enthalpies is attributed to the excess enthalpy of the ...

Kinetic and thermodynamic studies have been made on the effect of the inosine product on the activity of adenosine deaminase in a 50 mM sodium phosphate buffer, pH 7.5, at 27 degrees C using UV spectrophotometry and isothermal titration calorimetry (ITC). A competitive inhibition was observed for inosine as a product of the enzymatic reaction. A graphical-fitting method was used for determinati...

A structure prediction method is presented based on the minima hopping method. To escape local minima, moves on the configurational enthalpy surface are performed by variable cell shape molecular dynamics. To optimize the escape steps the initial atomic and cell velocities are aligned to low curvature directions of the current local minimum. The method is applied to both silicon crystals and we...

Wepresent a revised formof the energy balance for the coupled thermodynamics of liquid water flowing in porousmedia and give examples of situations where a commonly used formulation based on transport of enthalpy leads to erroneous results. Assuming negligible contribution from kinetic energy as well as sources and sinks such as energy from radioactive decay, total energy conservation is reduce...

The specific heat capacity (Cp) of amorphous sucrose was determined by DSC after annealing at a particular temperature within the glass transition (Tg) region. The enthalpy recovery after physical aging was obtained from the Cp data through the Tg region after several aging times. This data was fitted to the empirical Williams-Watts equation to obtain values for the mean molecular relaxation ti...