Iodine is commonly used as a contrast agent in nonmedical science and engineering, for example, to visualize Darcy flow in porous geological media using X-ray computed tomography (CT). Undesirable beam hardening artifacts occur when a polychromatic X-ray source is used, which makes the quantitative analysis of CT images difficult. To optimize the chemistry of a contrast agent in terms of the beam hardening reduction, we performed computer simulations and generated synthetic CT images of a homogeneous cylindrical sand-pack (diameter, 28 or 56 mm; porosity, 39 vol.%) saturated with aqueous suspensions of heavy elements assuming the use of a polychromatic medical CT scanner. The degree of cupping derived from the beam hardening was assessed using the reconstructed CT images to find the chemistry of the suspension that induced the least cupping. The results showed that (i) the degree of cupping depended on the position of the K absorption edge of the heavy element relative to peak of the polychromatic incident X-ray spectrum, (ii) 53 I was not an ideal contrast agent because it causes marked cupping, and (iii) a single element much heavier than 53I (64Gd to 79Au) reduced the cupping artifact significantly, and a four-heavy-element mixture of elements from 64Gd to 79Au reduced the artifact most significantly.