Advanced thermobaric explosives have become one of the urgent requirements when targeting caves, fortified structures, and bunkers. Highly metal-based systems are designed to exploit the secondary combustion resulted from active metal particles; thus sustained overpressure and additional thermal loadings can be achieved. This study, reports on a novel approach for chemical composition optimization using thermochemical calculations in an attempt to achieve the highest explosion power. Shock wave resulted from thermobaric explosives (TBX) was simulated using ANSYS (R) AUTODYN (R) 2D hydrocode. Nanoscopic fuel-rich thermobaric charge was prepared by pressing technique; static field test was conducted. Comparative studies of modeled pressure-time histories to practical measurements were conducted. Good agreement between numerical modeling and experimental measurements was observed, particularly in terms of the prediction of wider overpressure profile which is the main characteristics of TBX. The TBX wider overpressure profile was ascribed to the secondary shock wave resulted from fuel combustion. The shock wave duration time and its decay pattern were acceptably predicted. Effective lethal fire-ball duration up to 50 ms was achieved and evaluated using image analysis technique. The extended fire-ball duration was correlated to the additional thermal loading due to active metal fuel combustion. The tailored thermobaric charge exhibited an increase in the total impulse by 40-45% compared with reference charge. (C) 2015 Elsevier B.V. All rights reserved.