@article{raza_he_tafreshi_liu_2024, title={Molecular dynamics simulation of steady-state droplet condensation on a fiber in direct contact membrane distillation settings (vol 368, 120736, 2022)}, volume={393}, ISSN={["1873-3166"]}, DOI={10.1016/j.molliq.2023.123525}, journal={JOURNAL OF MOLECULAR LIQUIDS}, author={Raza, Saqlain and He, Jixiong and Tafreshi, Hooman V and Liu, Jun}, year={2024}, month={Jan} }
 @article{yang_raza_li_liu_2023, title={Thermal Transport in Poly(p-phenylene): Anomalous Dimensionality Dependence and Role of & pi;-& pi; Stacking}, volume={7}, ISSN={["1520-5207"]}, url={http://dx.doi.org/10.1021/acs.jpcb.3c02947}, DOI={10.1021/acs.jpcb.3c02947}, abstractNote={For heat conduction along polymer chains, a decrease in the axial thermal conductivity often occurs when the polymer structure changes from one-dimensional (1D) to three-dimensional (3D). For example, a single extended aliphatic chain (e.g., polyethylene or poly(dimethylsiloxane)) usually has a higher axial thermal conductivity than its double-chain or crystal counterparts because coupling between chains induces strong interchain anharmonic scatterings. Intuitively, for chains with an aromatic backbone, the even stronger π-π stacking, once formed between chains, should enhance thermal transport across chains and suppress the thermal conductivity along the chains. However, we show that this trend is the opposite in poly(p-phenylene) (PPP), a typical chain with an aromatic backbone. Using molecular dynamics simulations, we found that the axial thermal conductivity of PPP chains shows an anomalous dimensionality dependence where the thermal conductivity of double-chain and 3D crystal structures is higher than that of a 1D single chain. We analyzed the probability distribution of dihedral angles and found that π-π stacking between phenyl rings restricts the free rotation of phenyl rings and forms a long-range order along the chain, thus enhancing thermal transport along the chain direction. Though possessing a stronger bonding strength and stabilizing the multiple-chain structure, π-π stacking does not lead to a higher interchain thermal conductance between phenyl rings compared with that between aliphatic chains. Our simulation results on the effects of π-π stacking provide insights to engineer thermal transport in polymers at the molecular level.}, number={30}, journal={JOURNAL OF PHYSICAL CHEMISTRY B}, publisher={American Chemical Society (ACS)}, author={Yang, Cong and Raza, Saqlain and Li, Xiaobo and Liu, Jun}, year={2023}, month={Jul} }
 @article{huang_zhong_raza_niu_fu_yu_nakayama_liu_zhou_2023, title={Thermal resistance network model for thermal conductivity of normal liquid helium-4 and helium-3}, volume={35}, ISSN={["1361-648X"]}, url={https://doi.org/10.1088/1361-648X/ace412}, DOI={10.1088/1361-648X/ace412}, abstractNote={Abstract}, number={41}, journal={JOURNAL OF PHYSICS-CONDENSED MATTER}, author={Huang, Dan and Zhong, Jinxing and Raza, Saqlain and Niu, Ran and Fu, Baishan and Yu, Dapeng and Nakayama, Tsuneyoshi and Liu, Jun and Zhou, Jun}, year={2023}, month={Oct} }
 @article{raza_he_tafreshi_liu_2022, title={Molecular dynamics simulation of steady-state droplet condensation on a fiber in direct contact membrane distillation settings}, volume={368}, ISSN={["1873-3166"]}, url={http://dx.doi.org/10.1016/j.molliq.2022.120736}, DOI={10.1016/j.molliq.2022.120736}, abstractNote={• Dynamics of droplet condensation-evaporation was simulated in Direct Contact Membrane Distillation (DCMD) environment. • A novel methodology for achieving steady-state supply of water during an infinitely long period was developed. • The fiber was modelled as a tri-layer structure for appropriate depiction of the actual process. • Droplet formation on fibers can be prevented if the fiber’s Young-Laplace contact angle is greater than a critical value. • Our work provides design guidelines for DCMD membranes based on geometric and operational parameters. Understanding the dynamics of droplet condensation–evaporation behavior on fibers is important for improving the performance of fibrous membranes that are used in water purification applications, e.g., Direct Contact Membrane Distillation (DCMD). DCMD is a promising method of purifying water when low-grade waste heat or renewable energies are available. However, DCMD suffers from low throughput mass flux, and it is also prone to membrane flooding. We used molecular dynamics simulations in this work as the conventional (experimental or computational) methods do not have the required atomistic resolution to reveal the dynamics of water condensation–evaporation on the surface of fibers. Our simulations indicate that vapor flux across the membrane remains constant (with no droplet formation on the fiber) when the fibers’ Young–Laplace Contact Angle (YLCA) is greater than a critical value at which condensation is suppressed. However, mass flux decreases with time at lower YLCAs due to the formation and growth of water droplets on the fibers, which could ultimately lead to membrane flooding. We also studied the impact of feed temperature, permeate temperature, fiber diameter, fiber position, and domain size on the fiber critical YLCA. Optimizing these parameters allows the use of a wide array of materials in membrane fabrication, including even hydrophilic materials, while preventing membrane flooding and also enhancing mass flux. In this work, we also present a novel methodology to simulate steady-state droplet condensation–evaporation process in the framework of molecular dynamics simulation, i.e., simulation times >∼10 ns, in contrast to the quasi-steady-state simulations (simulation time <∼2 ns) reported in most previous studies. Our work demonstrates a simulation platform to study the dynamics of the water condensation–evaporation on fibers and can be used to guide the design of DCMD membranes.}, journal={JOURNAL OF MOLECULAR LIQUIDS}, publisher={Elsevier BV}, author={Raza, Saqlain and He, Jixiong and Tafreshi, Hooman V. and Liu, Jun}, year={2022}, month={Dec} }