Homogeneous Charge Compression Ignition (HCCI) engines produce power by using of auto ignition mechanism. In comparison to other conventional engines these types of engines have better efficiency and less pollution. Since, the temperature of combustion chamber walls is one of the important parameters for auto ignition and combustion characters; this work firstly, simulated multi-dimensional combustion in HCCI engines with Iso-butane as fuel by using of detailed kinetic chemical mechanism. After validating of results by existent experimental data, optimization of three parameters namely temperature of walls of piston, liner and head by means of Latin Hypercube Sampling method (LHS) and Nelder-Mead optimization algorithm was performed to reach to the maximum Indicated mean effective pressure (Imep). Finally, with comparison of effective parameters of optimized engine to those of original engine, it was found that by keeping the other operational parameters of engine such as fuel consumption at a fixed value, quantity of Imep has increased by 8.2%. (C) 2016 Elsevier Ltd. All rights reserved.