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1、Lu Zhang, Qibin Li, Chao Liu*，Molecular insight of flow property for gas-water mixture (CO2/CH4-H2O) in shale organic matrix，Fuel 288(2021)119720 ，2021年3月15日
2、张路，刘朝，页岩气中CH4-C2H6吸附-扩散分子动力学研究，工程热物理学报，Vol.42（1）,40-47，2021年1月
3、辛立勇，刘朝，李期斌，霍二光，HFO-1234ze(E)氧化分解机理的ReaxFF模拟研究，工程热物理学报录用
4、Liyong Xin, Chao Liu*, Luxi Tan**, Xiaoxiao Xu, Qibin Li1, Erguang Huo，Kuan Sun，Thermal stability and pyrolysis products of HFO-1234yf as an environment-friendly working fluid for Organic Rankine Cycle，Energy, 228（2021）120564
5、Lu Zhang, Chao Liu*, Qibin Li，Molecular simulations of competitive adsorption behavior between CH4-C2H6 in K-illite clay at supercritical conditions，Fuel，260（2020）116358
6、Huasheng Chen, Chao Liu*, Xiaoxiao Xu, Lu Zhang，A new model for predicting sulfur solubility in sour gases based on hybrid intelligent algorithm，Fuel，262. (2020) 116550
7、Xiaoxue Chen, Chao Liu*, Qibin Li*, Xurong Wang, Shukun Wang，Dynamic behavior of supercritical organic Rankine cycle using zeotropic mixture working fluids，Energy, 191 (2020) 116576
8、Yu Pu, Chao Liu*, Qibin Li**，Xiaoxiao Xu, Erguang Huo, Pyrolysis mechanism of HFO-1234yf with R32 by ReaxFF MD and DFT method，International Journal of Refrigeration, 2020, 109:82-91
9、Zhuang Sun, Chao Liu, and Shukun Wang， Multi-objective decision framework for comprehensive assessment of organic Rankine cycle system，J. Renewable Sustainable Energy 12, 014702 (2020)
10、Lu Zhang, Chao Liu*, Yang Liu**, Qibin Li, Qinglin Cheng, Shouyin Cai，Transport property of methane and ethane in K-illite nanoporous of shale: insights from Molecular Dynamic simulations，Fuel & Energy，Energy Fuels 2020, 34, 1710−1719
11、Erguang Huo, Qibin Li,Chao Liu*, Zhengyong Huang*, Liyong Xin，Experimental and theoretical studies on the thermal stability and decomposition mechanim of HFO-1336mzz(Z) with POE lubricant，Journal of Analytical and Applied Pyrolysis, 147(2020) 104795
12、霍二光，刘朝*，李期斌，王述昆，辛立勇，基于ReaxFF模拟的正戊烷热分解机理研究，工程热物理学报，41（1），2020，61-67
13、陈晓雪，混合工质(R227ea/R245fa)有机朗肯循环的动态特性研究，工程热物理学报，41（7），2020，
14、张路，页岩气中CH4-C2H6吸附-扩散分子动力学研究，工程热物理学报录用
15、Liyong Xin, Chao Liu*, Yang Liu, Erguang Huo, Qibin Li, XurongWang, Qinglin Cheng，Thermal decomposition mechanism of some hydrocarbons by ReaxFF-based molecular dynamics and density functional theory study，Fuel，275(2020) 117885
16、Shukun Wang, Chao Liu*, Qibin Li**, Lang Liu, Erguang Huo, Cheng Zhang，Selection principle of working fluid for organic Rankine cycle based on environmental benefits and economic performance，Applied Thermal Engineering, 178 (2020) 115598
17、Shukun Wang, Chao Liu*, Jie Li, Zhuang Sun, Xiaoxue Chen, Xiaonan Wang，Exergoeconomic analysis of a novel trigeneration system containing supercritical CO2 Brayton cycle, organic Rankine cycle and absorption refrigeration cycle for gas turbine waste heater covery，Energy Conversion and Management，221 (2020) 113064
18、Cheng Zhang, Chao Liu*, Xiaoxiao Xu, Qibin Li, Shukun Wang，Energetic, exergetic, economic and environmental (4E) analysis and multi-factor evaluation method of low GWP fluids in trans-critical organic Rankine cycles，Energy，Energy 168 (2019) 332-345。
19、霍二光、刘朝等，HFO-1336mzz(Z)氧化分解机理的DFT研究，工程热物理学报，Vol.40,No.2,2019年2月
20、刘朝，邱舒怿，黄红梅，郭萍，霍二光，吸热型碳氢燃料正辛烷热分解机理研究，材料导报
21、刘亚玲,张诚,刘朝，ORC利用工业锅炉烟气余热发电技术经济性评估，重庆大学学报，42(1),2019, 73-81
22、Chen huashen, Chao Liu, et al., Molecular dynamic simulation of sulfur solubility in H2S system，International Journal of Modern Physics B, Vol. 33, No. 0 (2019) 1950052
23、Shukun Wang, Chao Liu*, Xiaoxiao Xu, Cheng Zhang，Ecological cumulative exergy consumption analysis of organic Rankine cycle for waste heat power generation，Journal of Cleaner Production 218 (2019) 543-554
24、Erguang Huo, Chao Liu*, Xiaoxiao Xu, Lang Liu, Shukun Wang, Liyong Xin ，Dissociation mechanism of HFC-245fa on Cu(1 1 1) surfaces with and without oxygen-covered: A density functional theory study，Applied Surface Science 480 (2019) 487–496
25、Cao, Yu; Liu, Chao; Xu, Xiaoxiao; Huo, Erguang; Pu, Yu， Influence of water on HFO-1234yf oxidation pyrolysis via ReaxFF Molecular Dynamics Simulation，Molecular Physics，https://doi.org/10.1080/00268976.2019.1592255
26、Erguang Huo, Chao Liu*, Liyong Xin, Xiaoxiao Li, Xiaoxiao Xu, Qibin Li, Chaobin Dang，Thermal stability and decomposition mechanism of HFO-1336mzz(Z) as an environmental friendly working fluid: experimental and theoretical study，International Journal of Energy Research,2019,43:4630-4643
27、Xiaoxue Chen, Chao Liu, Qibin Li, Xurong Wang, Xiaoxiao Xu, Dynamic analysis and control strategies of Organic Rankine Cycle (ORC) system for waste heat recovery using zeotropic mixture as working fluid，Energy Conversion and Management 192 (2019) 321–334
28、Jie Wu, Chao Liu, Xiaoxiao Xu, Qinbin Li, Xiaoxiao Li, Thermal degradation behavior of pectin in Citrus wastes with density functional theory study, Waste Management, 89 (2019) 408–417
29、Zhuang Sun、Chao Liu、Xiaoxiao Xu、Qibin Li、Xurong Wang、Shukun Wang、Xiaoxue Chen，Comparative carbon and water footprint analysis and optimization of Organic Rankine Cycle，ATE, Volume 158, 25 July 2019, 113769。
30、Erguang Huo， Chao Liu, The oxidation decomposition mechanisms of HFO-1336mzz(Z) as an environmentally friendly refrigerant in O2/H2O environment, Energy 185 (2019) 1154-1162
31、Jie Wu, Chao Liu, Qinbin Li，Thermal decomposition mechanism of O-acetyl-4-O-methylglucurono-xylan，Journal of Molecular Modeling，(2019) 25:234
32、Chao Liu, Shukun Wang, Cheng Zhang, Qibin Li, Xiaoxiao Xu, Erguang Huo，Experimental study of micro-scale organic Rankine cycle system based on scroll expander，energy, Energy 188 (2019) 115930
33、Shukun Wang, Chao Liu*，Jingzheng Ren,**, Lang Liu, Qibin Li, Erguang Huo，Carbon footprint analysis of organic Rankine cycle system using zeotropic mixtures considering leak of fluid，Journal of Cleaner Production 239 (2019) 118095
34、Yang Ding, Chao Liu，Cheng Zhang, Xiaoxiao Xu, Qibin Li, Lianfei Mao, Exergoenvironmental model of Organic Rankine Cycle system including the manufacture and leakage of working fluid, Energy, 145(2018), 52-64
35、张力元，刘朝等，HFO-1216 工质热分解机理研究，2018年5月第32卷专辑31，“纳米与新材料专辑“，材料导报，522-528
36、Erguang Huo，Chao Liu, Xiaoxiao Xu, Qibin Li, Dissociation mechanisms of HFO-1336mzz(Z) on Cu(1 1 1), Cu(1 1 0) and Cu(1 0 0) surfaces: A density functional theory study，Applied Surface Science 443 (2018) 389–400
37、刘亚玲,张诚,邹益平,陈娟,刘朝，利用有机朗肯循环系统回收30t/h燃煤锅炉烟气余热的热经济性评估，重庆大学学报，41(3),2018, 91-99
38、Shukun Wang, Chao Liu, Cheng Zhang, Xiaoxiao Xu, Thermodynamic evaluation of leak phenomenon in liquid receiver of ORC systems,Applied Thermal Engineering 141 (2018) 1110–1119
39、Erguang Huo, Chao Liu, Xiaoxiao Xu, Qibin Li, Chaobin Dang，A ReaxFF-based molecular dynamics study of the oxidation decomposition mechanism of HFO-1336mzz(Z)，International Journal of Refrigeration录用
40、Cheng Zhang, Chao Liu, Xiaoxiao Xu, Qibin Li, Shukun Wanga, Xi Chen， Effects of superheat and internal heat exchanger on thermo-economic performance of organic Rankine cycle based on fluid type and heat sources，Energy 159 (2018) 482-495
41、Yayun Zhang, Hanwu Lei，Dengle Duan, Elmar Villota, Chao Liu, and Roger Ruan，New Insight into the Mechanism of the Hydrogen Evolution Reaction on MoP(001) from First Principles，ACS Appl. Mater. Interfaces 2018, 10, 20429−20439，DOI: 10.1021/acsami.8b03976
42、Shukun Wang, Chao Liu, Cheng Zhang, Xiaoxiao Xu, and Qibin Li，Thermo-economic evaluations of dual pressure organic Rankine cycle (DPORC) driven by geothermal heat source，JOURNAL OF RENEWABLE AND SUSTAINABLE ENERGY，10, 063901 (2018)
43、Yayun zhang; chao liu; feng hao; hang xiao; shiwei zhang; xi chen，CO2 Adsorption and Separation from Natural Gas on Phosphorene Surface: Combining DFT and GCMC calculations， Applied Surface Science，397 (2017) 206–212
44、Hao Zhang，Chao Liu, XX, Xu, QB,Li, Mechanism of Thermal Decomposition of HFO-1234yf by DFT Study，International Journal of Refrigeration，2017，74, 397–409
45、张浩、刘朝，HFO-1234ze(Z)热解机理的DFT研究，工程热物理学报，2017，9期
46、Cheng Zhang，Chao Liu, Thermo-economic comparison of subcritical organic Rankine cycle based on different heat exchanger configurations，10.1016/j.energy.2017.01.132，Energy 123 (2017) 728-741
47、Erguang Huo, Chao Liu, Xiaoxiao Xu, Chaobin Dang，A ReaxFF-based molecular dynamics study of the pyrolysis mechanism of HFO-1336mzz(Z)，International Journal of Refrigeration，83 (2017)，118–130
48、Yu Cao, Chao Liu, Hao Zhang, Xiaoxiao Xu, Qibin Li，Thermal decomposition of HFO-1234yf through ReaxFF molecular dynamics simulation，Applied Thermal Engineering，126 (2017)， 330–338
49、Zeyu Li, Chao Liu, Xiaoxiao Xu, Qibin Li，A theoretical study on the mechanism of xylobiose during pyrolysis process， Computational and Theoretical Chemistry，1117， (2017) 130–140
50、Mei Yang, Chao Liu，The calculation of fluorine plastic economizer in economy by using the equivalent heat drop，ENERGY，135，2017
51、Meng Wang, Chao Liu, Xiaoxiao Xu, Qibin Li，Theoretical investigation on the carbons sources and orientations of the aldehyde group of furfural in the pyrolysis of glucose，Journal of Analytical and Applied Pyrolysis，117 (2016) 325–333
52、Chao Liu, Xi Wang, Hong Gao, Cheng Zhang, Chao He，The injector-based regenerative supercritical organic Rankine cycle，Journal of Mechanical Science and Technology，2016，Journal of Mechanical Science and Technology 30 (5) (2016) 2353~2360
53、Yayun Zhang, Chao Liu, Xi Chen，Mechanism of glucose conversion in supercritical water by DFT study，Journal of Analytical and Applied Pyrolysis，119 (2016) 199–207
54、Guangping Lei, Chao Liu, Qibin Li, Xiaoxiao Xu，Graphyne nanostructure as a potential adsorbent for separation of H2S/CH4 mixture: Combining grand canonical Monte Carlo simulations with ideal adsorbed solution theory，Fuel，182 (2016) 210–21
55、Meng Wang, Chao Liu, Xiaoxiao Xu, Qibin Li，Theoretical study of the pyrolysis of vanillin as a model of secondary lignin pyrolysis，Chemical Physics Letters，654 (2016) 41–45
56、Meng Wang, Chao Liu, Xiaoxiao Xu, Qibin Li，Theoretical investigation on the carbon sources and orientations of the aldehyde group of furfural in the pyrolysis of glucose，doi:10.1016/j.jaap.2016.06.019，Journal of Analytical and Applied Pyrolysis，120 (2016) 464–473。
57、Yayun Zhang，Feng Hao，Chao Liu，Xi Chen，Band gap and oxygen vacancy diffusion of anatase (101) surface: the effect of strain，Theor Chem Acc (2016) 135:171
58、Yayun zhang; Feng Hao; Hang Xiao; Chao Liu; Xiaoyang Shi; Xi Chen，Hydrogen Separation by Porous Phosphorene: A Periodical DFT Study，International Journal of Hydrogen Energy，41 (2016)，23067-23074
59、李茂祥； 刘朝； 雷广平； 宋粉红, H2S在水溶液中溶解度的分子动力学研究, 工程热物理学报, 2015年01期
60、Huang Daiyue, Liu Chao*, Gilles Puel，Spatial Environmental Balance to Information and Communication Technology products in different regions of China by using LCA，Journal of Cleaner Production 91 (2015) 128-135
61、雷广平、刘朝*、解辉，石墨烯/纳米管复合结构吸附分离CO2/CH4混合物的分子模拟，Acta Phys. -Chim. Sin. 2015, 31 (4), 660-666
62、李期斌、刘朝，高压下Ｉ型甲院水合物导热机理的分子动力学模拟，工程热物理学报, 2015年，36卷4期
63、Meng Wang，Chao Liu，Qibin Li，Xiaoxiao Xu，Theoretical insight into the conversion of xylose to furfural in the gas phase and water，J Mol Model (2015) 21:296
64、Yayun Zhang, Chao Liu∗, Xi Chen，Unveiling the initial pyrolytic mechanisms of cellulose by DFT study，Journal of Analytical and Applied Pyrolysis，113 (2015) 621–629
65、刘文广; 解辉; 刘朝, Claus硫磺回收装置再热炉流动燃烧模拟研究, 石油与天然气化工, 2014年06期
66、He, Chao; Liu, Chao; Gao, Hong; The net power output of ideal supercritical organic Rankine cycle with different flow arrangement evaporators, JOURNAL OF RENEWABLE AND SUSTAINABLE ENERGY, 6(3), 033117, 2014
67、Zhang, Yayun; Liu, Chao, A new horizon on effects of alkalis metal ions during biomass pyrolysis based on density function theory study, JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS, 110: 297-304, 2014
68、Lei, Guangping; Liu, Chao; Xie, Hui, Removal of hydrogen sulfide from natural gas by the graphene-nanotube hybrid structure: A molecular simulation, CHEMICAL PHYSICS LETTERS, 616: 232-236, 2014
69、Jianli Wang, Chao Liu, Preparation of Fe-Doped TiO2 Nanotube Arrays and Their Room-Temperature Ferromagnetic Properties, Journal of Nanoscience and Nanotechnology,Vol. 14, 1–6, 2014
70、雷广平；刘朝；解辉，H2S/CH4混合物在石墨烯表面吸附性能的分子动力学模拟，工程热物理学报，2014年35(3)
71、Chao He, Chao Liu，A new selection principle of working fluids for subcritical organic Rankine cycle coupling with different heat sources，Energy 68 (2014) 283-291
72、Guangping Lei, Chao Liu，Separation of the hydrogen sulfide and methane mixture by the porous graphene membrane: Effect of the charges，Chemical Physics Letters 599 (2014) 127–132
73、F. H. Song, B. Q. Li and C. Liu，Molecular Dynamics Simulation of the Electrically Induced Spreading of an Ionically Conducting Water Droplet，Langmuir 2014, 30, 2394−2400
74、Qibin LI, Chao LIU and Xi CHEN，Molecular Characteristics of Dissociated Water With Memory Effect From Methane Hydrates，International Journal of Modern Physics B ，Vol. 28, No. 10 (2014) 1450062
75、Qibin Li, Chao Liu，Molecular dynamics simulation of sulphur nucleation in S–H2S system，Molecular Physics, 2014，Vol. 112, No. 7, 947–955
76、Chao Liu, Yayun Zhang，Study of guaiacol pyrolysis mechanism based on density function theory，Fuel Processing Technology，123 (2014) 159–165
77、Yayun Zhang, Chao Liu∗, Hui Xie, Mechanism studies on -d-glucopyranose pyrolysis by density functional theory methods，Journal of Analytical and Applied Pyrolysis 105 (2014) 23–34
78、Jiacheng He, Chao Liu，Performance research on modified KCS (Kalina cycle system) 11 without throttle valve，Energy 64 (2014) 389-397
79、Chao Liu, Chao He, Hong Gao, Hui Xie, Yourong Li, Shuangying Wu, Jinliang Xu，The environmental impact of organic Rankine cycle for waste heat recovery through life-cycle assessment，Energy 56 (2013) 144-154
80、Zhang, Zhi; Liu, Chao; Li, Qi-Bin，Prediction of Thermophysical Properties of Methane Based on Molecular Dynamics Simulations，ASIAN JOURNAL OF CHEMISTRY，25（2），653-656，2013
81、F. H. Song, B. Q. Li, and C. Liu, Molecular Dynamics Simulation of Nanosized Water Droplet Spreading in an Electric Field, Langmuir 2013，29（13），4266-4274
82、SONG Fen-Hong, LIU Chao, ZHOU Xuan, Molecular Dynamics Simulation of Heterogeneous Nucleation of Argon Vapor onto a Spherical Solid Particle, Acta Phys. -Chim. Sin. 2013, 29 (4), 715-722
83、Zhi Zhang, Qibin Li, Chao Liu, Solubility of CO2 in Cryogenic Methane: Molecular Dynamics Study, ASIAN JOURNAL OF CHEMISTRY, Vol. 25, No. 16 (2013), 8987-8990
84、宋粉红，刘朝，刘娟芳, 水蒸气在固体颗粒上异质核化的分子动力学研究, 工程热物理学报,34（10），2013
85、Hui, Xie; Chao, Liu，Molecular dynamics simulations of gas flow in nanochannel with a Janus interface，AIP ADVANCES，2（4），042126 (2012)
86、Li, Qibin; Liu, Chao，Molecular dynamics simulation of heat transfer with effects of fluid-lattice interactions，INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER，55:（25-26），8088-8092，2012
87、Gao, Hong; Liu, Chao; He, Chao，Performance Analysis and Working Fluid Selection of a Supercritical Organic Rankine Cycle for Low Grade Waste Heat Recovery，ENERGIES，5（9），3233-3247，2012
88、Liu, Chao; He, Chao; Gao, Hong; The Optimal Evaporation Temperature of Subcritical ORC Based on Second Law Efficiency for Waste Heat Recovery，ENTROPY，14（3 ）491-504，2012
89、He, Chao; Liu, Chao; Gao, Hong，The optimal evaporation temperature and working fluids for subcritical organic Rankine cycle，ENERGY，38（1），136-143，2012
90、Huang, Xiaolu; Liu, Chao; Huang, Jinbao; Theory studies on pyrolysis mechanism of phenethyl phenyl ether，COMPUTATIONAL AND THEORETICAL CHEMISTRY，976（1-3），51-59，2011
91、Zhang Zhi; Liu Chao; Li Haojie; Theoretical Studies of Pyrolysis Mechanism of Xylan Monomer，ACTA CHIMICA SINICA，69（18），2099-2107，2011
92、Xie, Hui; Liu, Chao, EFFECTS OF HYDROPHOBIC SURFACE NANOBUBBLES ON THE FLOW IN NANOCHANNELS, MODERN PHYSICS LETTERS B, 25(10), 773-780, 2011
93、Liu, Chao; Huang, Jinbao; Huang, Xiaolu; Theoretical studies on formation mechanisms of CO and CO2 in cellulose pyrolysis, COMPUTATIONAL AND THEORETICAL CHEMISTRY,964(1-3),207-212,2011
94、Huang, Jinbao; Liu, Chao; Wei, Shunan; Density functional theory studies on pyrolysis mechanism of beta-D-glucopyranose, JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 958(1-3), 64-70,2010
95、Huang Jinbao; Liu Chao; Wei Shunan; Density Functional Theory Study on the Dehydration Mechanism of Glycerine, ACTA CHIMICA SINICA,68(11), 1043-1049, 2010
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